# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/19cf2529-f30f-41af-84d0-7e81b361e1be/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(LaS2)2 / I-42d (122) / materials id 675767](https://mdr.nims.go.jp/datasets/62e1882d-5604-4088-b19e-4ee429134caa)

## 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: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.253736850000000,     4.253736850000000,     4.266054780000000 ] # a  - [     4.253736850000000,    -4.253736850000000,     4.266054780000000 ] # b  - [     4.253736850000000,     4.253736850000000,    -4.266054780000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 173.054000  - symbol: Yb # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000  - symbol: La # 3    coordinates: [  0.375000000000000,  0.753731560000000,  0.878731560000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.503731560000000,  0.625000000000000,  0.378731560000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.875000000000000,  0.496268440000000,  0.121268440000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.246268440000000,  0.125000000000000,  0.621268440000000 ]    mass: 138.905470  - symbol: S  # 7    coordinates: [  0.974003460000000,  0.725993500000000,  0.603781940000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.627788440000000,  0.524006500000000,  0.748009960000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.122211560000000,  0.370221520000000,  0.396218060000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.629778480000000,  0.025996540000000,  0.751990040000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.475993500000000,  0.224003460000000,  0.103781940000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.274006500000000,  0.877788440000000,  0.248009960000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.120221520000000,  0.372211560000000,  0.896218060000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.775996540000000,  0.879778480000000,  0.251990040000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.117543707481576,     0.117204308379744 ] # a*  - [     0.117543707481576,     0.000000000000000,     0.117204308379744 ] # b*  - [     0.117543707481576,     0.117543707481576,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.507473700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.507473700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.532109560000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 2  - symbol: Yb # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 2  - symbol: La # 5    coordinates: [  0.128731560000000,  0.750000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.250000000000000,  0.128731560000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.871268440000000,  0.250000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.750000000000000,  0.871268440000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 8  - symbol: La # 9    coordinates: [  0.628731560000000,  0.250000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 10    coordinates: [  0.750000000000000,  0.628731560000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 11    coordinates: [  0.371268440000000,  0.750000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 12    coordinates: [  0.250000000000000,  0.371268440000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 8  - symbol: S  # 13    coordinates: [  0.677885990000000,  0.925895950000000,  0.048107510000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.822114010000000,  0.925895950000000,  0.701892490000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.822114010000000,  0.574104050000000,  0.548107510000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.074104050000000,  0.677885990000000,  0.951892490000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.425895950000000,  0.677885990000000,  0.798107510000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.425895950000000,  0.822114010000000,  0.451892490000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.074104050000000,  0.822114010000000,  0.298107510000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.677885990000000,  0.574104050000000,  0.201892490000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.177885990000000,  0.425895950000000,  0.548107510000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 22    coordinates: [  0.322114010000000,  0.425895950000000,  0.201892490000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 23    coordinates: [  0.322114010000000,  0.074104050000000,  0.048107510000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 24    coordinates: [  0.574104050000000,  0.177885990000000,  0.451892490000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 25    coordinates: [  0.925895950000000,  0.177885990000000,  0.298107510000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 26    coordinates: [  0.925895950000000,  0.322114010000000,  0.951892490000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 27    coordinates: [  0.574104050000000,  0.322114010000000,  0.798107510000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 28    coordinates: [  0.177885990000000,  0.074104050000000,  0.701892490000000 ]    mass: 32.065000    reduced_to: 20supercell:  lattice:  - [    17.014947400000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.014947400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.532109560000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 3    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 15    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 5  - symbol: La # 17    coordinates: [  0.064365780000000,  0.375000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 18    coordinates: [  0.564365780000000,  0.375000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 19    coordinates: [  0.064365780000000,  0.875000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 20    coordinates: [  0.564365780000000,  0.875000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 21    coordinates: [  0.125000000000000,  0.064365780000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 22    coordinates: [  0.625000000000000,  0.064365780000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 23    coordinates: [  0.125000000000000,  0.564365780000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 24    coordinates: [  0.625000000000000,  0.564365780000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 25    coordinates: [  0.435634220000000,  0.125000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 26    coordinates: [  0.935634220000000,  0.125000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 27    coordinates: [  0.435634220000000,  0.625000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 28    coordinates: [  0.935634220000000,  0.625000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 29    coordinates: [  0.375000000000000,  0.435634220000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 29  - symbol: La # 30    coordinates: [  0.875000000000000,  0.435634220000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 29  - symbol: La # 31    coordinates: [  0.375000000000000,  0.935634220000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 29  - symbol: La # 32    coordinates: [  0.875000000000000,  0.935634220000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 29  - symbol: La # 33    coordinates: [  0.314365780000000,  0.125000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 34    coordinates: [  0.814365780000000,  0.125000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 35    coordinates: [  0.314365780000000,  0.625000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 36    coordinates: [  0.814365780000000,  0.625000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 37    coordinates: [  0.375000000000000,  0.314365780000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 38    coordinates: [  0.875000000000000,  0.314365780000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 39    coordinates: [  0.375000000000000,  0.814365780000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 40    coordinates: [  0.875000000000000,  0.814365780000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 41    coordinates: [  0.185634220000000,  0.375000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 42    coordinates: [  0.685634220000000,  0.375000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 43    coordinates: [  0.185634220000000,  0.875000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 44    coordinates: [  0.685634220000000,  0.875000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 45    coordinates: [  0.125000000000000,  0.185634220000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 29  - symbol: La # 46    coordinates: [  0.625000000000000,  0.185634220000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 29  - symbol: La # 47    coordinates: [  0.125000000000000,  0.685634220000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 29  - symbol: La # 48    coordinates: [  0.625000000000000,  0.685634220000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 29  - symbol: S  # 49    coordinates: [  0.338942995000000,  0.462947975000000,  0.048107510000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.838942995000000,  0.462947975000000,  0.048107510000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.338942995000000,  0.962947975000000,  0.048107510000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.838942995000000,  0.962947975000000,  0.048107510000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.411057005000000,  0.462947975000000,  0.701892490000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.911057005000000,  0.462947975000000,  0.701892490000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.411057005000000,  0.962947975000000,  0.701892490000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 56    coordinates: [  0.911057005000000,  0.962947975000000,  0.701892490000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 57    coordinates: [  0.411057005000000,  0.287052025000000,  0.548107510000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.911057005000000,  0.287052025000000,  0.548107510000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.411057005000000,  0.787052025000000,  0.548107510000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 60    coordinates: [  0.911057005000000,  0.787052025000000,  0.548107510000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 61    coordinates: [  0.037052025000000,  0.338942995000000,  0.951892490000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.537052025000000,  0.338942995000000,  0.951892490000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.037052025000000,  0.838942995000000,  0.951892490000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 64    coordinates: [  0.537052025000000,  0.838942995000000,  0.951892490000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 65    coordinates: [  0.212947975000000,  0.338942995000000,  0.798107510000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 66    coordinates: [  0.712947975000000,  0.338942995000000,  0.798107510000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 67    coordinates: [  0.212947975000000,  0.838942995000000,  0.798107510000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 68    coordinates: [  0.712947975000000,  0.838942995000000,  0.798107510000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 69    coordinates: [  0.212947975000000,  0.411057005000000,  0.451892490000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 70    coordinates: [  0.712947975000000,  0.411057005000000,  0.451892490000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 71    coordinates: [  0.212947975000000,  0.911057005000000,  0.451892490000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 72    coordinates: [  0.712947975000000,  0.911057005000000,  0.451892490000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 73    coordinates: [  0.037052025000000,  0.411057005000000,  0.298107510000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 74    coordinates: [  0.537052025000000,  0.411057005000000,  0.298107510000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 75    coordinates: [  0.037052025000000,  0.911057005000000,  0.298107510000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 76    coordinates: [  0.537052025000000,  0.911057005000000,  0.298107510000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 77    coordinates: [  0.338942995000000,  0.287052025000000,  0.201892490000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 78    coordinates: [  0.838942995000000,  0.287052025000000,  0.201892490000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 79    coordinates: [  0.338942995000000,  0.787052025000000,  0.201892490000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 80    coordinates: [  0.838942995000000,  0.787052025000000,  0.201892490000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 81    coordinates: [  0.088942995000000,  0.212947975000000,  0.548107510000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 82    coordinates: [  0.588942995000000,  0.212947975000000,  0.548107510000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 83    coordinates: [  0.088942995000000,  0.712947975000000,  0.548107510000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 84    coordinates: [  0.588942995000000,  0.712947975000000,  0.548107510000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 85    coordinates: [  0.161057005000000,  0.212947975000000,  0.201892490000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 86    coordinates: [  0.661057005000000,  0.212947975000000,  0.201892490000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 87    coordinates: [  0.161057005000000,  0.712947975000000,  0.201892490000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 88    coordinates: [  0.661057005000000,  0.712947975000000,  0.201892490000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 89    coordinates: [  0.161057005000000,  0.037052025000000,  0.048107510000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 90    coordinates: [  0.661057005000000,  0.037052025000000,  0.048107510000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 91    coordinates: [  0.161057005000000,  0.537052025000000,  0.048107510000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 92    coordinates: [  0.661057005000000,  0.537052025000000,  0.048107510000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 93    coordinates: [  0.287052025000000,  0.088942995000000,  0.451892490000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 94    coordinates: [  0.787052025000000,  0.088942995000000,  0.451892490000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 95    coordinates: [  0.287052025000000,  0.588942995000000,  0.451892490000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 96    coordinates: [  0.787052025000000,  0.588942995000000,  0.451892490000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 97    coordinates: [  0.462947975000000,  0.088942995000000,  0.298107510000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 98    coordinates: [  0.962947975000000,  0.088942995000000,  0.298107510000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 99    coordinates: [  0.462947975000000,  0.588942995000000,  0.298107510000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 100    coordinates: [  0.962947975000000,  0.588942995000000,  0.298107510000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 101    coordinates: [  0.462947975000000,  0.161057005000000,  0.951892490000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 102    coordinates: [  0.962947975000000,  0.161057005000000,  0.951892490000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 103    coordinates: [  0.462947975000000,  0.661057005000000,  0.951892490000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 104    coordinates: [  0.962947975000000,  0.661057005000000,  0.951892490000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 105    coordinates: [  0.287052025000000,  0.161057005000000,  0.798107510000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 106    coordinates: [  0.787052025000000,  0.161057005000000,  0.798107510000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 107    coordinates: [  0.287052025000000,  0.661057005000000,  0.798107510000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 108    coordinates: [  0.787052025000000,  0.661057005000000,  0.798107510000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 109    coordinates: [  0.088942995000000,  0.037052025000000,  0.701892490000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 110    coordinates: [  0.588942995000000,  0.037052025000000,  0.701892490000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 111    coordinates: [  0.088942995000000,  0.537052025000000,  0.701892490000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 112    coordinates: [  0.588942995000000,  0.537052025000000,  0.701892490000000 ]    mass: 32.065000    reduced_to: 77born_effective_charge:- # 1 (Yb)  - [  2.525801350000000,  0.079817720000000,  0.000000000000000 ]  - [ -0.079817720000000,  2.525801350000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.762006030000000 ]- # 2 (Yb)  - [  2.525801350000000, -0.079817720000000, -0.000000000000000 ]  - [  0.079817720000000,  2.525801350000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.762006030000000 ]- # 3 (La)  - [  4.019733730000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  4.374538900000000, -0.242580080000000 ]  - [  0.000000000000000, -0.029870410000000,  3.965686010000000 ]- # 4 (La)  - [  4.374538900000000, -0.000000000000000, -0.242580080000000 ]  - [ -0.000000000000000,  4.019733730000000,  0.000000000000000 ]  - [ -0.029870410000000, -0.000000000000000,  3.965686010000000 ]- # 5 (La)  - [  4.019733730000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.374538900000000,  0.242580080000000 ]  - [ -0.000000000000000,  0.029870410000000,  3.965686010000000 ]- # 6 (La)  - [  4.374538900000000, -0.000000000000000,  0.242580080000000 ]  - [ -0.000000000000000,  4.019733730000000, -0.000000000000000 ]  - [  0.029870410000000,  0.000000000000000,  3.965686010000000 ]- # 7 (S)  - [ -2.396465280000000, -0.071773000000000, -0.124423700000000 ]  - [ -0.050362760000000, -3.063571710000000, -0.108387630000000 ]  - [  0.011653200000000, -0.399321490000000, -2.673344510000000 ]- # 8 (S)  - [ -2.396465280000000,  0.071773000000000, -0.124423700000000 ]  - [  0.050362760000000, -3.063571710000000,  0.108387630000000 ]  - [  0.011653200000000,  0.399321490000000, -2.673344510000000 ]- # 9 (S)  - [ -2.396465280000000, -0.071773000000000,  0.124423700000000 ]  - [ -0.050362760000000, -3.063571710000000,  0.108387630000000 ]  - [ -0.011653200000000,  0.399321490000000, -2.673344510000000 ]- # 10 (S)  - [ -3.063571710000000,  0.050362760000000, -0.108387630000000 ]  - [  0.071773000000000, -2.396465280000000,  0.124423700000000 ]  - [ -0.399321490000000, -0.011653200000000, -2.673344510000000 ]- # 11 (S)  - [ -3.063571710000000, -0.050362760000000, -0.108387630000000 ]  - [ -0.071773000000000, -2.396465280000000, -0.124423700000000 ]  - [ -0.399321490000000,  0.011653200000000, -2.673344510000000 ]- # 12 (S)  - [ -3.063571710000000,  0.050362760000000,  0.108387630000000 ]  - [  0.071773000000000, -2.396465280000000, -0.124423700000000 ]  - [  0.399321490000000,  0.011653200000000, -2.673344510000000 ]- # 13 (S)  - [ -3.063571710000000, -0.050362760000000,  0.108387630000000 ]  - [ -0.071773000000000, -2.396465280000000,  0.124423700000000 ]  - [  0.399321490000000, -0.011653200000000, -2.673344510000000 ]- # 14 (S)  - [ -2.396465280000000,  0.071773000000000,  0.124423700000000 ]  - [  0.050362760000000, -3.063571710000000, -0.108387630000000 ]  - [ -0.011653200000000, -0.399321490000000, -2.673344510000000 ]dielectric_constant:  - [  8.188808130000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  8.188808130000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  8.259286160000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0545408400000000,  0.0000042600000000,  0.0001047200000000 ]  - [   0.0011764000000000, -0.0000647400000000, -0.0000004100000000 ]  - [  -0.0002378900000000,  0.0000649700000000,  0.0000006500000000 ]  - [   0.0002742500000000,  0.0000000300000000,  0.0000001500000000 ]  - [  -0.0010546100000000,  0.0004018100000000,  0.0002814900000000 ]  - [   0.0005569200000000, -0.0000322100000000, -0.0000158200000000 ]  - [  -0.0010483400000000,  0.0003952800000000, -0.0002780100000000 ]  - [   0.0005572700000000, -0.0000318400000000,  0.0000156300000000 ]  - [   0.0001175200000000, -0.0004056200000000, -0.0001231400000000 ]  - [   0.0001762300000000,  0.0004050600000000, -0.0000420300000000 ]  - [   0.0001749900000000,  0.0004058200000000,  0.0000424200000000 ]  - [   0.0001174300000000, -0.0004054100000000,  0.0001224900000000 ]  - [   0.0016454600000000,  0.0003981700000000,  0.0014306600000000 ]  - [   0.0016439000000000,  0.0003992400000000, -0.0014160200000000 ]  - [   0.0000061400000000, -0.0000322600000000, -0.0000026900000000 ]  - [   0.0000073600000000, -0.0000316900000000,  0.0000022600000000 ]  - [  -0.0021867400000000,  0.0021502900000000,  0.0020839400000000 ]  - [   0.0012272900000000, -0.0000150000000000, -0.0000050000000000 ]  - [  -0.0005825900000000, -0.0002505500000000, -0.0001142900000000 ]  - [   0.0005110900000000,  0.0000375100000000, -0.0000364400000000 ]  - [  -0.0009596800000000, -0.0065017700000000,  0.0021234500000000 ]  - [   0.0010806200000000,  0.0006195400000000, -0.0002605300000000 ]  - [  -0.0001188700000000,  0.0006984600000000,  0.0000672800000000 ]  - [   0.0005834600000000, -0.0004234200000000,  0.0000000800000000 ]  - [   0.0012243900000000, -0.0000152600000000,  0.0000077700000000 ]  - [  -0.0021818700000000,  0.0021535700000000, -0.0020908000000000 ]  - [   0.0005076500000000,  0.0000391600000000,  0.0000374500000000 ]  - [  -0.0005832500000000, -0.0002523500000000,  0.0001126400000000 ]  - [   0.0010804200000000,  0.0006157400000000,  0.0002612700000000 ]  - [  -0.0009412700000000, -0.0064744300000000, -0.0021062800000000 ]  - [   0.0005847300000000, -0.0004291800000000, -0.0000006400000000 ]  - [  -0.0001111500000000,  0.0007008600000000, -0.0000679500000000 ]  - [   0.0030247500000000, -0.0014819500000000, -0.0003849500000000 ]  - [   0.0043672200000000,  0.0071171600000000,  0.0027075900000000 ]  - [   0.0003477400000000,  0.0002865400000000,  0.0000235000000000 ]  - [  -0.0002972200000000, -0.0007833600000000, -0.0001639300000000 ]  - [   0.0012690200000000,  0.0002753200000000, -0.0004339900000000 ]  - [  -0.0009500000000000, -0.0017275200000000,  0.0051193700000000 ]  - [   0.0003706600000000, -0.0001953400000000, -0.0000669400000000 ]  - [  -0.0003830400000000,  0.0002239600000000,  0.0000802200000000 ]  - [   0.0044145300000000,  0.0072048500000000, -0.0027447600000000 ]  - [   0.0030093000000000, -0.0014841100000000,  0.0003860400000000 ]  - [  -0.0003016000000000, -0.0007874500000000,  0.0001646300000000 ]  - [   0.0003461800000000,  0.0002862600000000, -0.0000236300000000 ]  - [  -0.0009561100000000, -0.0017354100000000, -0.0051691300000000 ]  - [   0.0012684400000000,  0.0002729400000000,  0.0004327300000000 ]  - [  -0.0003828700000000,  0.0002198200000000, -0.0000816300000000 ]  - [   0.0003724300000000, -0.0001996600000000,  0.0000674800000000 ]  - [  -0.0005274100000000, -0.0004659100000000,  0.0000458000000000 ]  - [   0.0004562600000000,  0.0017245600000000, -0.0004645800000000 ]  - [  -0.0002711900000000,  0.0005201800000000,  0.0000953600000000 ]  - [   0.0001219900000000, -0.0009613800000000, -0.0002663800000000 ]  - [  -0.0004605000000000, -0.0001235700000000, -0.0000460600000000 ]  - [   0.0010043800000000,  0.0007321500000000,  0.0004013400000000 ]  - [  -0.0004379600000000,  0.0002011600000000, -0.0001150000000000 ]  - [   0.0003281700000000, -0.0004820500000000,  0.0001272100000000 ]  - [  -0.0008347700000000, -0.0001213200000000,  0.0000113600000000 ]  - [   0.0032620400000000, -0.0002887000000000,  0.0004428600000000 ]  - [  -0.0002298500000000,  0.0000552800000000,  0.0000389200000000 ]  - [   0.0002529600000000, -0.0000144800000000, -0.0000104300000000 ]  - [   0.0047288900000000, -0.0003899000000000,  0.0003569800000000 ]  - [  -0.0010507100000000, -0.0000590400000000, -0.0001799800000000 ]  - [   0.0005010400000000, -0.0000028000000000,  0.0000128800000000 ]  - [  -0.0003472100000000,  0.0000353100000000, -0.0000633400000000 ]  - [  -0.0002122100000000, -0.0005827600000000,  0.0002002800000000 ]  - [  -0.0008273900000000,  0.0001365200000000, -0.0002846100000000 ]  - [   0.0000146300000000,  0.0002017700000000,  0.0000848700000000 ]  - [  -0.0001483000000000, -0.0000984600000000, -0.0000121600000000 ]  - [  -0.0002322800000000, -0.0008327700000000, -0.0004002800000000 ]  - [  -0.0008226600000000,  0.0010058400000000,  0.0004917700000000 ]  - [   0.0000192600000000,  0.0003178400000000, -0.0000751600000000 ]  - [  -0.0002099300000000, -0.0002565700000000, -0.0000253000000000 ]  - [   0.0046549800000000,  0.0026984100000000,  0.0004139200000000 ]  - [  -0.0009480800000000, -0.0000284200000000,  0.0002015500000000 ]  - [   0.0008894500000000, -0.0002140700000000,  0.0000578100000000 ]  - [  -0.0004451600000000, -0.0000445300000000,  0.0000638000000000 ]  - [  -0.0015687200000000, -0.0005192700000000,  0.0000926400000000 ]  - [   0.0108110700000000, -0.0029117700000000,  0.0017230600000000 ]  - [  -0.0001711400000000,  0.0001167700000000, -0.0000234800000000 ]  - [   0.0001403700000000, -0.0000328500000000, -0.0000035100000000 ]  - [   0.0033377100000000, -0.0003381600000000, -0.0003035000000000 ]  - [  -0.0008350400000000, -0.0001452000000000,  0.0000281100000000 ]  - [   0.0002519700000000, -0.0000380400000000,  0.0000510100000000 ]  - [  -0.0002309100000000,  0.0000308000000000,  0.0000009200000000 ]  - [   0.0116213500000000, -0.0031715200000000, -0.0019016400000000 ]  - [  -0.0015641800000000, -0.0005465800000000, -0.0001301600000000 ]  - [   0.0001427000000000, -0.0000560200000000, -0.0000373200000000 ]  - [  -0.0001701300000000,  0.0000920400000000, -0.0000164800000000 ]  - [   0.0004591000000000,  0.0017645100000000,  0.0005116400000000 ]  - [  -0.0005243200000000, -0.0004393700000000, -0.0000053200000000 ]  - [   0.0001262300000000, -0.0009420600000000,  0.0003071800000000 ]  - [  -0.0002697500000000,  0.0005458400000000, -0.0000551800000000 ]  - [  -0.0008029000000000,  0.0010100900000000, -0.0005340100000000 ]  - [  -0.0002118200000000, -0.0008289600000000,  0.0003567700000000 ]  - [  -0.0001835400000000, -0.0002585600000000, -0.0000142900000000 ]  - [   0.0000429400000000,  0.0003153900000000,  0.0000343400000000 ]  - [  -0.0009721200000000, -0.0000291200000000, -0.0001610100000000 ]  - [   0.0046438000000000,  0.0026898600000000, -0.0003779700000000 ]  - [  -0.0004695000000000, -0.0000457700000000, -0.0000236300000000 ]  - [   0.0008612600000000, -0.0002132200000000, -0.0000180200000000 ]  - [  -0.0010743900000000, -0.0000571000000000,  0.0001394700000000 ]  - [   0.0046948200000000, -0.0003951800000000, -0.0004099000000000 ]  - [  -0.0003711300000000,  0.0000361100000000,  0.0000235400000000 ]  - [   0.0004756800000000, -0.0000014400000000, -0.0000528000000000 ]  - [  -0.0008035200000000,  0.0001374000000000,  0.0003253800000000 ]  - [  -0.0001899100000000, -0.0005798300000000, -0.0001550800000000 ]  - [  -0.0001232700000000, -0.0000973300000000,  0.0000522200000000 ]  - [   0.0000385100000000,  0.0002019200000000, -0.0000442600000000 ]  - [   0.0010059400000000,  0.0007575400000000, -0.0004421400000000 ]  - [  -0.0004615100000000, -0.0000991600000000,  0.0000061600000000 ]  - [   0.0003285500000000, -0.0004548500000000, -0.0001672600000000 ]  - [  -0.0004384600000000,  0.0002247700000000,  0.0000741500000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0310037700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000522300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000515200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000074000000000 ]  - [  -0.0002795100000000,  0.0014196400000000, -0.0007286200000000 ]  - [   0.0000156600000000, -0.0000026300000000, -0.0000147700000000 ]  - [   0.0002795100000000, -0.0014196400000000, -0.0007286200000000 ]  - [  -0.0000156600000000,  0.0000026300000000, -0.0000147700000000 ]  - [   0.0001239600000000, -0.0000429300000000,  0.0000209400000000 ]  - [   0.0000419300000000,  0.0001215700000000,  0.0000203200000000 ]  - [  -0.0000419300000000, -0.0001215700000000,  0.0000203200000000 ]  - [  -0.0001239600000000,  0.0000429300000000,  0.0000209400000000 ]  - [   0.0014264500000000,  0.0002797300000000, -0.0007354300000000 ]  - [  -0.0014264500000000, -0.0002797300000000, -0.0007354300000000 ]  - [  -0.0000025300000000, -0.0000158600000000, -0.0000150400000000 ]  - [   0.0000025300000000,  0.0000158600000000, -0.0000150400000000 ]  - [   0.0022704600000000,  0.0055228500000000,  0.0074293000000000 ]  - [  -0.0000598800000000,  0.0000146500000000,  0.0000248300000000 ]  - [  -0.0000445600000000, -0.0001685500000000,  0.0000544300000000 ]  - [  -0.0000142300000000,  0.0000278600000000,  0.0000172700000000 ]  - [   0.0017097600000000, -0.0024704300000000, -0.0014624000000000 ]  - [  -0.0000601200000000,  0.0000728900000000, -0.0000620000000000 ]  - [   0.0001220300000000,  0.0003053500000000,  0.0003628800000000 ]  - [  -0.0000382300000000,  0.0000130900000000,  0.0000000800000000 ]  - [   0.0000598800000000, -0.0000146500000000,  0.0000248300000000 ]  - [  -0.0022704600000000, -0.0055228500000000,  0.0074293000000000 ]  - [   0.0000142300000000, -0.0000278600000000,  0.0000172700000000 ]  - [   0.0000445600000000,  0.0001685500000000,  0.0000544300000000 ]  - [   0.0000601200000000, -0.0000728900000000, -0.0000620000000000 ]  - [  -0.0017097600000000,  0.0024704300000000, -0.0014624000000000 ]  - [   0.0000382300000000, -0.0000130900000000,  0.0000000800000000 ]  - [  -0.0001220300000000, -0.0003053500000000,  0.0003628800000000 ]  - [  -0.0003131700000000,  0.0001289500000000,  0.0003669900000000 ]  - [   0.0024719500000000,  0.0017197500000000, -0.0014312500000000 ]  - [  -0.0000156600000000, -0.0000374900000000,  0.0000008400000000 ]  - [  -0.0000726300000000, -0.0000620200000000, -0.0000620300000000 ]  - [  -0.0001654200000000,  0.0000421100000000,  0.0000585200000000 ]  - 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