# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3be117ea-b4fe-43fa-bb8d-d783c1473525/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 SrLuCuS3 / Cmcm (63) / materials id 13189](https://mdr.nims.go.jp/datasets/aa8a0206-b1bf-4f93-b4b7-eff9dcbad1b4)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     1.920624210000000,    -6.392400480000000,     0.000000000000000 ] # a  - [     1.920624210000000,     6.392400480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.867397020000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.074756300000000,  0.925243700000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.925243700000000,  0.074756300000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.636280440000000,  0.363719560000000,  0.063821340000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.636280440000000,  0.363719560000000,  0.436178660000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.363719560000000,  0.636280440000000,  0.563821340000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.363719560000000,  0.636280440000000,  0.936178660000000 ]    mass: 32.065000  - symbol: Cu # 7    coordinates: [  0.528379150000000,  0.471620850000000,  0.250000000000000 ]    mass: 63.546000  - symbol: Cu # 8    coordinates: [  0.471620850000000,  0.528379150000000,  0.750000000000000 ]    mass: 63.546000  - symbol: Sr # 9    coordinates: [  0.748275390000000,  0.251724610000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 10    coordinates: [  0.251724610000000,  0.748275390000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Lu # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 174.966800  - symbol: Lu # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800  reciprocal_lattice: # without 2pi  - [     0.260332030283009,    -0.078217877863622,     0.000000000000000 ] # a*  - [     0.260332030283009,     0.078217877863622,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.101343849646784 ] # c*unit_cell:  lattice:  - [     3.841248420000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.784800960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.867397020000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.500000000000000,  0.425243700000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.000000000000000,  0.074756300000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.363719560000000,  0.063821340000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.000000000000000,  0.363719560000000,  0.436178660000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.500000000000000,  0.136280440000000,  0.563821340000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.500000000000000,  0.136280440000000,  0.936178660000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.000000000000000,  0.925243700000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.500000000000000,  0.574756300000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 9    coordinates: [  0.500000000000000,  0.863719560000000,  0.063821340000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 10    coordinates: [  0.500000000000000,  0.863719560000000,  0.436178660000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 11    coordinates: [  0.000000000000000,  0.636280440000000,  0.563821340000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 12    coordinates: [  0.000000000000000,  0.636280440000000,  0.936178660000000 ]    mass: 32.065000    reduced_to: 6  - symbol: Cu # 13    coordinates: [  0.000000000000000,  0.471620850000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 13  - symbol: Cu # 14    coordinates: [  0.500000000000000,  0.028379150000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 14  - symbol: Cu # 15    coordinates: [  0.500000000000000,  0.971620850000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 13  - symbol: Cu # 16    coordinates: [  0.000000000000000,  0.528379150000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 14  - symbol: Sr # 17    coordinates: [  0.000000000000000,  0.251724610000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 17  - symbol: Sr # 18    coordinates: [  0.500000000000000,  0.248275390000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 18  - symbol: Sr # 19    coordinates: [  0.500000000000000,  0.751724610000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 17  - symbol: Sr # 20    coordinates: [  0.000000000000000,  0.748275390000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 18  - symbol: Lu # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 21  - symbol: Lu # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 22  - symbol: Lu # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 21  - symbol: Lu # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 22supercell:  lattice:  - [    11.523745260000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.784800960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.734794040000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.166666666666667,  0.425243700000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.500000000000000,  0.425243700000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.833333333333333,  0.425243700000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.166666666666667,  0.425243700000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.500000000000000,  0.425243700000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.833333333333333,  0.425243700000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.000000000000000,  0.074756300000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.333333333333333,  0.074756300000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.666666666666667,  0.074756300000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 10    coordinates: [  0.000000000000000,  0.074756300000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 11    coordinates: [  0.333333333333333,  0.074756300000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 12    coordinates: [  0.666666666666667,  0.074756300000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 13    coordinates: [  0.000000000000000,  0.363719560000000,  0.031910670000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.333333333333333,  0.363719560000000,  0.031910670000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.666666666666667,  0.363719560000000,  0.031910670000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.000000000000000,  0.363719560000000,  0.531910670000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.333333333333333,  0.363719560000000,  0.531910670000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 18    coordinates: [  0.666666666666667,  0.363719560000000,  0.531910670000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 19    coordinates: [  0.000000000000000,  0.363719560000000,  0.218089330000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.333333333333333,  0.363719560000000,  0.218089330000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 21    coordinates: [  0.666666666666667,  0.363719560000000,  0.218089330000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 22    coordinates: [  0.000000000000000,  0.363719560000000,  0.718089330000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 23    coordinates: [  0.333333333333333,  0.363719560000000,  0.718089330000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 24    coordinates: [  0.666666666666667,  0.363719560000000,  0.718089330000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 25    coordinates: [  0.166666666666667,  0.136280440000000,  0.281910670000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.500000000000000,  0.136280440000000,  0.281910670000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.833333333333333,  0.136280440000000,  0.281910670000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.166666666666667,  0.136280440000000,  0.781910670000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.500000000000000,  0.136280440000000,  0.781910670000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 30    coordinates: [  0.833333333333333,  0.136280440000000,  0.781910670000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 31    coordinates: [  0.166666666666667,  0.136280440000000,  0.468089330000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.500000000000000,  0.136280440000000,  0.468089330000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 33    coordinates: [  0.833333333333333,  0.136280440000000,  0.468089330000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 34    coordinates: [  0.166666666666667,  0.136280440000000,  0.968089330000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 35    coordinates: [  0.500000000000000,  0.136280440000000,  0.968089330000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 36    coordinates: [  0.833333333333333,  0.136280440000000,  0.968089330000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.925243700000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 38    coordinates: [  0.333333333333333,  0.925243700000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 39    coordinates: [  0.666666666666667,  0.925243700000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 40    coordinates: [  0.000000000000000,  0.925243700000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 41    coordinates: [  0.333333333333333,  0.925243700000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 42    coordinates: [  0.666666666666667,  0.925243700000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 43    coordinates: [  0.166666666666667,  0.574756300000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 44    coordinates: [  0.500000000000000,  0.574756300000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 45    coordinates: [  0.833333333333333,  0.574756300000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 46    coordinates: [  0.166666666666667,  0.574756300000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 47    coordinates: [  0.500000000000000,  0.574756300000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 48    coordinates: [  0.833333333333333,  0.574756300000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 49    coordinates: [  0.166666666666667,  0.863719560000000,  0.031910670000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 50    coordinates: [  0.500000000000000,  0.863719560000000,  0.031910670000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 51    coordinates: [  0.833333333333333,  0.863719560000000,  0.031910670000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 52    coordinates: [  0.166666666666667,  0.863719560000000,  0.531910670000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 53    coordinates: [  0.500000000000000,  0.863719560000000,  0.531910670000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 54    coordinates: [  0.833333333333333,  0.863719560000000,  0.531910670000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 55    coordinates: [  0.166666666666667,  0.863719560000000,  0.218089330000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 56    coordinates: [  0.500000000000000,  0.863719560000000,  0.218089330000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 57    coordinates: [  0.833333333333333,  0.863719560000000,  0.218089330000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 58    coordinates: [  0.166666666666667,  0.863719560000000,  0.718089330000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 59    coordinates: [  0.500000000000000,  0.863719560000000,  0.718089330000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 60    coordinates: [  0.833333333333333,  0.863719560000000,  0.718089330000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 61    coordinates: [  0.000000000000000,  0.636280440000000,  0.281910670000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 62    coordinates: [  0.333333333333333,  0.636280440000000,  0.281910670000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 63    coordinates: [  0.666666666666667,  0.636280440000000,  0.281910670000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 64    coordinates: [  0.000000000000000,  0.636280440000000,  0.781910670000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 65    coordinates: [  0.333333333333333,  0.636280440000000,  0.781910670000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 66    coordinates: [  0.666666666666667,  0.636280440000000,  0.781910670000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 67    coordinates: [  0.000000000000000,  0.636280440000000,  0.468089330000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 68    coordinates: [  0.333333333333333,  0.636280440000000,  0.468089330000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 69    coordinates: [  0.666666666666667,  0.636280440000000,  0.468089330000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 70    coordinates: [  0.000000000000000,  0.636280440000000,  0.968089330000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 71    coordinates: [  0.333333333333333,  0.636280440000000,  0.968089330000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 72    coordinates: [  0.666666666666667,  0.636280440000000,  0.968089330000000 ]    mass: 32.065000    reduced_to: 31  - symbol: Cu # 73    coordinates: [  0.000000000000000,  0.471620850000000,  0.125000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 74    coordinates: [  0.333333333333333,  0.471620850000000,  0.125000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 75    coordinates: [  0.666666666666667,  0.471620850000000,  0.125000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 76    coordinates: [  0.000000000000000,  0.471620850000000,  0.625000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 77    coordinates: [  0.333333333333333,  0.471620850000000,  0.625000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 78    coordinates: [  0.666666666666667,  0.471620850000000,  0.625000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 79    coordinates: [  0.166666666666667,  0.028379150000000,  0.375000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 80    coordinates: [  0.500000000000000,  0.028379150000000,  0.375000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 81    coordinates: [  0.833333333333333,  0.028379150000000,  0.375000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 82    coordinates: [  0.166666666666667,  0.028379150000000,  0.875000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 83    coordinates: [  0.500000000000000,  0.028379150000000,  0.875000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 84    coordinates: [  0.833333333333333,  0.028379150000000,  0.875000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 85    coordinates: [  0.166666666666667,  0.971620850000000,  0.125000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 86    coordinates: [  0.500000000000000,  0.971620850000000,  0.125000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 87    coordinates: [  0.833333333333333,  0.971620850000000,  0.125000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 88    coordinates: [  0.166666666666667,  0.971620850000000,  0.625000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 89    coordinates: [  0.500000000000000,  0.971620850000000,  0.625000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 90    coordinates: [  0.833333333333333,  0.971620850000000,  0.625000000000000 ]    mass: 63.546000    reduced_to: 73  - symbol: Cu # 91    coordinates: [  0.000000000000000,  0.528379150000000,  0.375000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 92    coordinates: [  0.333333333333333,  0.528379150000000,  0.375000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 93    coordinates: [  0.666666666666667,  0.528379150000000,  0.375000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 94    coordinates: [  0.000000000000000,  0.528379150000000,  0.875000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 95    coordinates: [  0.333333333333333,  0.528379150000000,  0.875000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Cu # 96    coordinates: [  0.666666666666667,  0.528379150000000,  0.875000000000000 ]    mass: 63.546000    reduced_to: 79  - symbol: Sr # 97    coordinates: [  0.000000000000000,  0.251724610000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 98    coordinates: [  0.333333333333333,  0.251724610000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 99    coordinates: [  0.666666666666667,  0.251724610000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 100    coordinates: [  0.000000000000000,  0.251724610000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 101    coordinates: [  0.333333333333333,  0.251724610000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 102    coordinates: [  0.666666666666667,  0.251724610000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 103    coordinates: [  0.166666666666667,  0.248275390000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 103  - symbol: Sr # 104    coordinates: [  0.500000000000000,  0.248275390000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 103  - symbol: Sr # 105    coordinates: [  0.833333333333333,  0.248275390000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 103  - symbol: Sr # 106    coordinates: [  0.166666666666667,  0.248275390000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 103  - symbol: Sr # 107    coordinates: [  0.500000000000000,  0.248275390000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 103  - symbol: Sr # 108    coordinates: [  0.833333333333333,  0.248275390000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 103  - symbol: Sr # 109    coordinates: [  0.166666666666667,  0.751724610000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 110    coordinates: [  0.500000000000000,  0.751724610000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 111    coordinates: [  0.833333333333333,  0.751724610000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 112    coordinates: [  0.166666666666667,  0.751724610000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 113    coordinates: [  0.500000000000000,  0.751724610000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 114    coordinates: [  0.833333333333333,  0.751724610000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 115    coordinates: [  0.000000000000000,  0.748275390000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 103  - symbol: Sr # 116    coordinates: [  0.333333333333333,  0.748275390000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 103  - symbol: Sr # 117    coordinates: [  0.666666666666667,  0.748275390000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 103  - symbol: Sr # 118    coordinates: [  0.000000000000000,  0.748275390000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 103  - symbol: Sr # 119    coordinates: [  0.333333333333333,  0.748275390000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 103  - symbol: Sr # 120    coordinates: [  0.666666666666667,  0.748275390000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 103  - symbol: Lu # 121    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 121  - symbol: Lu # 122    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 121  - symbol: Lu # 123    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 121  - symbol: Lu # 124    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 121  - symbol: Lu # 125    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 121  - symbol: Lu # 126    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 121  - symbol: Lu # 127    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 174.966800    reduced_to: 127  - symbol: Lu # 128    coordinates: [  0.333333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 174.966800    reduced_to: 127  - symbol: Lu # 129    coordinates: [  0.666666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 174.966800    reduced_to: 127  - symbol: Lu # 130    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 174.966800    reduced_to: 127  - symbol: Lu # 131    coordinates: [  0.333333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 174.966800    reduced_to: 127  - symbol: Lu # 132    coordinates: [  0.666666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 174.966800    reduced_to: 127  - symbol: Lu # 133    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 121  - symbol: Lu # 134    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 121  - symbol: Lu # 135    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 121  - symbol: Lu # 136    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 121  - symbol: Lu # 137    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 121  - symbol: Lu # 138    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 121  - symbol: Lu # 139    coordinates: [  0.166666666666667,  0.500000000000000,  0.250000000000000 ]    mass: 174.966800    reduced_to: 127  - symbol: Lu # 140    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 174.966800    reduced_to: 127  - symbol: Lu # 141    coordinates: [  0.833333333333333,  0.500000000000000,  0.250000000000000 ]    mass: 174.966800    reduced_to: 127  - symbol: Lu # 142    coordinates: [  0.166666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 174.966800    reduced_to: 127  - symbol: Lu # 143    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 174.966800    reduced_to: 127  - symbol: Lu # 144    coordinates: [  0.833333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 174.966800    reduced_to: 127born_effective_charge:- # 1 (S)  - [ -1.890610830000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.781669250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.098098210000000 ]- # 2 (S)  - [ -1.890610830000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.781669250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.098098210000000 ]- # 3 (S)  - [ -2.796470730000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.118648560000000,  0.272443230000000 ]  - [ -0.000000000000000,  0.394766180000000, -2.114354730000000 ]- # 4 (S)  - [ -2.796470730000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.118648560000000, -0.272443230000000 ]  - [  0.000000000000000, -0.394766180000000, -2.114354730000000 ]- # 5 (S)  - [ -2.796470730000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.118648560000000, -0.272443230000000 ]  - [  0.000000000000000, -0.394766180000000, -2.114354730000000 ]- # 6 (S)  - [ -2.796470730000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.118648560000000,  0.272443230000000 ]  - [ -0.000000000000000,  0.394766180000000, -2.114354730000000 ]- # 7 (Cu)  - [  0.365084870000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.244757900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.268977710000000 ]- # 8 (Cu)  - [  0.365084870000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.244757900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.268977710000000 ]- # 9 (Sr)  - [  2.602654280000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.441118110000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.505559600000000 ]- # 10 (Sr)  - [  2.602654280000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.441118110000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.505559600000000 ]- # 11 (Lu)  - 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