# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/49f9796c-b1f6-4c4e-86bb-547d58ae7619/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 Tl3PO4 / P6_3 (173) / materials id 5709](https://mdr.nims.go.jp/datasets/c02035fb-da83-4b70-b393-1f7d4e61df66)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P6_3"  number: 173  Hall_symbol: "P 6c"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.375090110000000,    -0.000000050000000,     0.000000000000000 ] # a  - [    -4.187545010000000,     7.253040820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.073817680000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.471163600000000,  0.865151090000000,  0.419569570000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.865151090000000,  0.393987500000000,  0.919569570000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.606012500000000,  0.471163600000000,  0.919569570000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.393987500000000,  0.528836400000000,  0.419569570000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.325715070000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.528836400000000,  0.134848910000000,  0.919569570000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.825715070000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.134848910000000,  0.606012500000000,  0.419569570000000 ]    mass: 15.999400  - symbol: P  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.015133460000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.515133460000000 ]    mass: 30.973762  - symbol: Tl # 11    coordinates: [  0.646388070000000,  0.912237970000000,  0.996614250000000 ]    mass: 204.383300  - symbol: Tl # 12    coordinates: [  0.265849900000000,  0.353611930000000,  0.996614250000000 ]    mass: 204.383300  - symbol: Tl # 13    coordinates: [  0.912237970000000,  0.265849900000000,  0.496614250000000 ]    mass: 204.383300  - symbol: Tl # 14    coordinates: [  0.353611930000000,  0.087762030000000,  0.496614250000000 ]    mass: 204.383300  - symbol: Tl # 15    coordinates: [  0.734150100000000,  0.646388070000000,  0.496614250000000 ]    mass: 204.383300  - symbol: Tl # 16    coordinates: [  0.087762030000000,  0.734150100000000,  0.996614250000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.119401700795173,     0.068936603110189,     0.000000000000000 ] # a*  - [     0.000000000823115,     0.137873207701984,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.197090250984344 ] # c*unit_cell:  lattice:  - [     8.375090110000000,    -0.000000050000000,     0.000000000000000 ] # a  - [    -4.187545010000000,     7.253040820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.073817680000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.471163600000000,  0.865151090000000,  0.419569570000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.865151090000000,  0.393987500000000,  0.919569570000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.606012500000000,  0.471163600000000,  0.919569570000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.393987500000000,  0.528836400000000,  0.419569570000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.325715070000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.528836400000000,  0.134848910000000,  0.919569570000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.825715070000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.134848910000000,  0.606012500000000,  0.419569570000000 ]    mass: 15.999400    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.015133460000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.515133460000000 ]    mass: 30.973762    reduced_to: 10  - symbol: Tl # 11    coordinates: [  0.646388070000000,  0.912237970000000,  0.996614250000000 ]    mass: 204.383300    reduced_to: 11  - symbol: Tl # 12    coordinates: [  0.265849900000000,  0.353611930000000,  0.996614250000000 ]    mass: 204.383300    reduced_to: 12  - symbol: Tl # 13    coordinates: [  0.912237970000000,  0.265849900000000,  0.496614250000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.353611930000000,  0.087762030000000,  0.496614250000000 ]    mass: 204.383300    reduced_to: 14  - symbol: Tl # 15    coordinates: [  0.734150100000000,  0.646388070000000,  0.496614250000000 ]    mass: 204.383300    reduced_to: 15  - symbol: Tl # 16    coordinates: [  0.087762030000000,  0.734150100000000,  0.996614250000000 ]    mass: 204.383300    reduced_to: 16supercell:  lattice:  - [    16.750180220000001,    -0.000000100000000,     0.000000000000000 ] # a  - [    -8.375090020000000,    14.506081640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.147635360000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.235581800000000,  0.432575545000000,  0.209784785000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.735581800000000,  0.432575545000000,  0.209784785000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.235581800000000,  0.932575545000000,  0.209784785000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.735581800000000,  0.932575545000000,  0.209784785000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.235581800000000,  0.432575545000000,  0.709784785000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.735581800000000,  0.432575545000000,  0.709784785000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.235581800000000,  0.932575545000000,  0.709784785000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.735581800000000,  0.932575545000000,  0.709784785000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.432575545000000,  0.196993750000000,  0.459784785000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.932575545000000,  0.196993750000000,  0.459784785000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.432575545000000,  0.696993750000000,  0.459784785000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.932575545000000,  0.696993750000000,  0.459784785000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.432575545000000,  0.196993750000000,  0.959784785000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 14    coordinates: [  0.932575545000000,  0.196993750000000,  0.959784785000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 15    coordinates: [  0.432575545000000,  0.696993750000000,  0.959784785000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.932575545000000,  0.696993750000000,  0.959784785000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 17    coordinates: [  0.303006250000000,  0.235581800000000,  0.459784785000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.803006250000000,  0.235581800000000,  0.459784785000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.303006250000000,  0.735581800000000,  0.459784785000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.803006250000000,  0.735581800000000,  0.459784785000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.303006250000000,  0.235581800000000,  0.959784785000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.803006250000000,  0.235581800000000,  0.959784785000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 23    coordinates: [  0.303006250000000,  0.735581800000000,  0.959784785000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.803006250000000,  0.735581800000000,  0.959784785000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 25    coordinates: [  0.196993750000000,  0.264418200000000,  0.209784785000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.696993750000000,  0.264418200000000,  0.209784785000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.196993750000000,  0.764418200000000,  0.209784785000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.696993750000000,  0.764418200000000,  0.209784785000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.196993750000000,  0.264418200000000,  0.709784785000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.696993750000000,  0.264418200000000,  0.709784785000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.196993750000000,  0.764418200000000,  0.709784785000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.696993750000000,  0.764418200000000,  0.709784785000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.333333335000000,  0.166666665000000,  0.162857535000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.833333335000000,  0.166666665000000,  0.162857535000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.333333335000000,  0.666666665000000,  0.162857535000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.833333335000000,  0.666666665000000,  0.162857535000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.333333335000000,  0.166666665000000,  0.662857535000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.833333335000000,  0.166666665000000,  0.662857535000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 39    coordinates: [  0.333333335000000,  0.666666665000000,  0.662857535000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 40    coordinates: [  0.833333335000000,  0.666666665000000,  0.662857535000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 41    coordinates: [  0.264418200000000,  0.067424455000000,  0.459784785000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.764418200000000,  0.067424455000000,  0.459784785000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.264418200000000,  0.567424455000000,  0.459784785000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.764418200000000,  0.567424455000000,  0.459784785000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.264418200000000,  0.067424455000000,  0.959784785000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 46    coordinates: [  0.764418200000000,  0.067424455000000,  0.959784785000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 47    coordinates: [  0.264418200000000,  0.567424455000000,  0.959784785000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 48    coordinates: [  0.764418200000000,  0.567424455000000,  0.959784785000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 49    coordinates: [  0.166666665000000,  0.333333335000000,  0.412857535000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.666666665000000,  0.333333335000000,  0.412857535000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.166666665000000,  0.833333335000000,  0.412857535000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.666666665000000,  0.833333335000000,  0.412857535000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.166666665000000,  0.333333335000000,  0.912857535000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.666666665000000,  0.333333335000000,  0.912857535000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.166666665000000,  0.833333335000000,  0.912857535000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.666666665000000,  0.833333335000000,  0.912857535000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.067424455000000,  0.303006250000000,  0.209784785000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.567424455000000,  0.303006250000000,  0.209784785000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.067424455000000,  0.803006250000000,  0.209784785000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.567424455000000,  0.803006250000000,  0.209784785000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.067424455000000,  0.303006250000000,  0.709784785000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 62    coordinates: [  0.567424455000000,  0.303006250000000,  0.709784785000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 63    coordinates: [  0.067424455000000,  0.803006250000000,  0.709784785000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 64    coordinates: [  0.567424455000000,  0.803006250000000,  0.709784785000000 ]    mass: 15.999400    reduced_to: 57  - symbol: P  # 65    coordinates: [  0.333333335000000,  0.166666665000000,  0.007566730000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 66    coordinates: [  0.833333335000000,  0.166666665000000,  0.007566730000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 67    coordinates: [  0.333333335000000,  0.666666665000000,  0.007566730000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 68    coordinates: [  0.833333335000000,  0.666666665000000,  0.007566730000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 69    coordinates: [  0.333333335000000,  0.166666665000000,  0.507566730000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 70    coordinates: [  0.833333335000000,  0.166666665000000,  0.507566730000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 71    coordinates: [  0.333333335000000,  0.666666665000000,  0.507566730000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 72    coordinates: [  0.833333335000000,  0.666666665000000,  0.507566730000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 73    coordinates: [  0.166666665000000,  0.333333335000000,  0.257566730000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 74    coordinates: [  0.666666665000000,  0.333333335000000,  0.257566730000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 75    coordinates: [  0.166666665000000,  0.833333335000000,  0.257566730000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 76    coordinates: [  0.666666665000000,  0.833333335000000,  0.257566730000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 77    coordinates: [  0.166666665000000,  0.333333335000000,  0.757566730000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 78    coordinates: [  0.666666665000000,  0.333333335000000,  0.757566730000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 79    coordinates: [  0.166666665000000,  0.833333335000000,  0.757566730000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 80    coordinates: [  0.666666665000000,  0.833333335000000,  0.757566730000000 ]    mass: 30.973762    reduced_to: 73  - symbol: Tl # 81    coordinates: [  0.323194035000000,  0.456118985000000,  0.498307125000000 ]    mass: 204.383300    reduced_to: 81  - symbol: Tl # 82    coordinates: [  0.823194035000000,  0.456118985000000,  0.498307125000000 ]    mass: 204.383300    reduced_to: 81  - symbol: Tl # 83    coordinates: [  0.323194035000000,  0.956118985000000,  0.498307125000000 ]    mass: 204.383300    reduced_to: 81  - symbol: Tl # 84    coordinates: [  0.823194035000000,  0.956118985000000,  0.498307125000000 ]    mass: 204.383300    reduced_to: 81  - symbol: Tl # 85    coordinates: [  0.323194035000000,  0.456118985000000,  0.998307125000000 ]    mass: 204.383300    reduced_to: 81  - symbol: Tl # 86    coordinates: [  0.823194035000000,  0.456118985000000,  0.998307125000000 ]    mass: 204.383300    reduced_to: 81  - symbol: Tl # 87    coordinates: [  0.323194035000000,  0.956118985000000,  0.998307125000000 ]    mass: 204.383300    reduced_to: 81  - symbol: Tl # 88    coordinates: [  0.823194035000000,  0.956118985000000,  0.998307125000000 ]    mass: 204.383300    reduced_to: 81  - symbol: Tl # 89    coordinates: [  0.132924950000000,  0.176805965000000,  0.498307125000000 ]    mass: 204.383300    reduced_to: 89  - symbol: Tl # 90    coordinates: [  0.632924950000000,  0.176805965000000,  0.498307125000000 ]    mass: 204.383300    reduced_to: 89  - symbol: Tl # 91    coordinates: [  0.132924950000000,  0.676805965000000,  0.498307125000000 ]    mass: 204.383300    reduced_to: 89  - symbol: Tl # 92    coordinates: [  0.632924950000000,  0.676805965000000,  0.498307125000000 ]    mass: 204.383300    reduced_to: 89  - symbol: Tl # 93    coordinates: [  0.132924950000000,  0.176805965000000,  0.998307125000000 ]    mass: 204.383300    reduced_to: 89  - symbol: Tl # 94    coordinates: [  0.632924950000000,  0.176805965000000,  0.998307125000000 ]    mass: 204.383300    reduced_to: 89  - symbol: Tl # 95    coordinates: [  0.132924950000000,  0.676805965000000,  0.998307125000000 ]    mass: 204.383300    reduced_to: 89  - symbol: Tl # 96    coordinates: [  0.632924950000000,  0.676805965000000,  0.998307125000000 ]    mass: 204.383300    reduced_to: 89  - symbol: Tl # 97    coordinates: [  0.456118985000000,  0.132924950000000,  0.248307125000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 98    coordinates: [  0.956118985000000,  0.132924950000000,  0.248307125000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 99    coordinates: [  0.456118985000000,  0.632924950000000,  0.248307125000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 100    coordinates: [  0.956118985000000,  0.632924950000000,  0.248307125000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 101    coordinates: [  0.456118985000000,  0.132924950000000,  0.748307125000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 102    coordinates: [  0.956118985000000,  0.132924950000000,  0.748307125000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 103    coordinates: [  0.456118985000000,  0.632924950000000,  0.748307125000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 104    coordinates: [  0.956118985000000,  0.632924950000000,  0.748307125000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 105    coordinates: [  0.176805965000000,  0.043881015000000,  0.248307125000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 106    coordinates: [  0.676805965000000,  0.043881015000000,  0.248307125000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 107    coordinates: [  0.176805965000000,  0.543881015000000,  0.248307125000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 108    coordinates: [  0.676805965000000,  0.543881015000000,  0.248307125000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 109    coordinates: [  0.176805965000000,  0.043881015000000,  0.748307125000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 110    coordinates: [  0.676805965000000,  0.043881015000000,  0.748307125000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 111    coordinates: [  0.176805965000000,  0.543881015000000,  0.748307125000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 112    coordinates: [  0.676805965000000,  0.543881015000000,  0.748307125000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 113    coordinates: [  0.367075050000000,  0.323194035000000,  0.248307125000000 ]    mass: 204.383300    reduced_to: 113  - symbol: Tl # 114    coordinates: [  0.867075050000000,  0.323194035000000,  0.248307125000000 ]    mass: 204.383300    reduced_to: 113  - symbol: Tl # 115    coordinates: [  0.367075050000000,  0.823194035000000,  0.248307125000000 ]    mass: 204.383300    reduced_to: 113  - symbol: Tl # 116    coordinates: [  0.867075050000000,  0.823194035000000,  0.248307125000000 ]    mass: 204.383300    reduced_to: 113  - symbol: Tl # 117    coordinates: [  0.367075050000000,  0.323194035000000,  0.748307125000000 ]    mass: 204.383300    reduced_to: 113  - symbol: Tl # 118    coordinates: [  0.867075050000000,  0.323194035000000,  0.748307125000000 ]    mass: 204.383300    reduced_to: 113  - symbol: Tl # 119    coordinates: [  0.367075050000000,  0.823194035000000,  0.748307125000000 ]    mass: 204.383300    reduced_to: 113  - symbol: Tl # 120    coordinates: [  0.867075050000000,  0.823194035000000,  0.748307125000000 ]    mass: 204.383300    reduced_to: 113  - symbol: Tl # 121    coordinates: [  0.043881015000000,  0.367075050000000,  0.498307125000000 ]    mass: 204.383300    reduced_to: 121  - symbol: Tl # 122    coordinates: [  0.543881015000000,  0.367075050000000,  0.498307125000000 ]    mass: 204.383300    reduced_to: 121  - symbol: Tl # 123    coordinates: [  0.043881015000000,  0.867075050000000,  0.498307125000000 ]    mass: 204.383300    reduced_to: 121  - symbol: Tl # 124    coordinates: [  0.543881015000000,  0.867075050000000,  0.498307125000000 ]    mass: 204.383300    reduced_to: 121  - symbol: Tl # 125    coordinates: [  0.043881015000000,  0.367075050000000,  0.998307125000000 ]    mass: 204.383300    reduced_to: 121  - symbol: Tl # 126    coordinates: [  0.543881015000000,  0.367075050000000,  0.998307125000000 ]    mass: 204.383300    reduced_to: 121  - symbol: Tl # 127    coordinates: [  0.043881015000000,  0.867075050000000,  0.998307125000000 ]    mass: 204.383300    reduced_to: 121  - symbol: Tl # 128    coordinates: [  0.543881015000000,  0.867075050000000,  0.998307125000000 ]    mass: 204.383300    reduced_to: 121born_effective_charge:- # 1 (O)  - [ -1.871048510000000,  0.112560130000000,  0.377796080000000 ]  - [  0.007501760000000, -2.743385140000000,  0.521242670000000 ]  - [  0.590039340000000,  0.436431780000000, -1.989008550000000 ]- # 2 (O)  - [ -2.473312659103102, -0.355219128786810,  0.640307433880121 ]  - [ -0.460277498407158, -2.141120990896898, -0.066559667801791 ]  - [  0.672980678339777, -0.292773167636957, -1.989008550000000 ]- # 3 (O)  - [ -2.577289305859989,  0.400246553477999, -0.262511353880121 ]  - [  0.295188183748828, -2.037144344140011,  0.587802337801791 ]  - [ -0.082941338339777,  0.729204947636957, -1.989008550000000 ]- # 4 (O)  - [ -2.577289305859989,  0.400246553477999,  0.262511353880121 ]  - [  0.295188183748828, -2.037144344140011, -0.587802337801791 ]  - [  0.082941338339777, -0.729204947636957, -1.989008550000000 ]- # 5 (O)  - [ -2.028471120000000,  0.103506740000000,  0.000000000000000 ]  - [ -0.103506740000000, -2.028471120000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.961729880000000 ]- # 6 (O)  - [ -1.871048510000000,  0.112560130000000, -0.377796080000000 ]  - [  0.007501760000000, -2.743385140000000, -0.521242670000000 ]  - [ -0.590039340000000, -0.436431780000000, -1.989008550000000 ]- # 7 (O)  - [ -2.028471119972982,  0.103506740037181,  0.000000000000000 ]  - [ -0.103506739962819, -2.028471120027017,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.961729880000000 ]- # 8 (O)  - [ -2.473312659103102, -0.355219128786810, -0.640307433880121 ]  - [ -0.460277498407158, -2.141120990896898,  0.066559667801791 ]  - [ -0.672980678339777,  0.292773167636957, -1.989008550000000 ]- # 9 (P)  - [  3.431576100000000, -0.224805230000000,  0.000000000000000 ]  - [  0.224805230000000,  3.431576100000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.836062720000000 ]- # 10 (P)  - [  3.431576099941321, -0.224805230080754,  0.000000000000000 ]  - [  0.224805229919246,  3.431576100058679,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.836062720000000 ]- # 11 (Tl)  - [  1.883863860000000,  0.037755270000000, -0.088334670000000 ]  - [  0.061947970000000,  1.795166470000000, -0.044918740000000 ]  - [  0.018740450000000, -0.031072570000000,  1.697564280000000 ]- # 12 (Tl)  - [  1.774168048154850,  0.001384936465766,  0.005266565032039 ]  - [  0.025577636524733,  1.904862281845150,  0.098959438256050 ]  - [ -0.036279859981866, -0.000693420786347,  1.697564280000000 ]- # 13 (Tl)  - [  1.860513586836651, -0.075429256516302, -0.083068104967961 ]  - [ -0.051236556481764,  1.818516743163349,  0.054040698256050 ]  - [ -0.017539409981866, -0.031765990786347,  1.697564280000000 ]- # 14 (Tl)  - [  1.883863860000000,  0.037755270000000,  0.088334670000000 ]  - [  0.061947970000000,  1.795166470000000,  0.044918740000000 ]  - [ -0.018740450000000,  0.031072570000000,  1.697564280000000 ]- # 15 (Tl)  - [  1.774168048154850,  0.001384936465766, -0.005266565032039 ]  - [  0.025577636524733,  1.904862281845150, -0.098959438256050 ]  - [  0.036279859981866,  0.000693420786347,  1.697564280000000 ]- # 16 (Tl)  - [  1.860513586836651, -0.075429256516302,  0.083068104967961 ]  - [ -0.051236556481764,  1.818516743163349, -0.054040698256050 ]  - [  0.017539409981866,  0.031765990786347,  1.697564280000000 ]dielectric_constant:  - [  4.715948100000000,  0.000012370000000,  0.000000000000000 ]  - [ -0.000012370000000,  4.715948100000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.052790870000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000, -0.0000000000597009,  0.0000000000000000 ]  forces:  - [  -0.0746163500000000, -0.0550979600000000,  0.0341794400000000 ]  - [   0.0031057500000000, -0.0008959500000000,  0.0011976100000000 ]  - [   0.0028108800000000, -0.0020700200000000,  0.0014645600000000 ]  - [   0.0030515600000000, -0.0001452100000000,  0.0012319800000000 ]  - [   0.0002739200000000, -0.0020682700000000,  0.0012720400000000 ]  - [   0.0030674000000000, -0.0008567500000000,  0.0011568600000000 ]  - [   0.0026895700000000, -0.0015980000000000,  0.0015377500000000 ]  - [   0.0030481800000000, -0.0003755500000000,  0.0010178700000000 ]  - [   0.0007977000000000, -0.0029727300000000,  0.0012513900000000 ]  - [   0.0010633200000000, -0.0023148600000000,  0.0006978100000000 ]  - [  -0.0008156500000000, -0.0025896400000000,  0.0017163000000000 ]  - [   0.0010076400000000, -0.0028087000000000,  0.0010519800000000 ]  - [   0.0009045200000000, -0.0029736600000000,  0.0010927700000000 ]  - [   0.0009536000000000, -0.0017460800000000,  0.0018589400000000 ]  - [  -0.0007473400000000, -0.0021988500000000,  0.0020377400000000 ]  - [   0.0009686800000000, -0.0028214700000000,  0.0011865100000000 ]  - [   0.0018753200000000,  0.0006792700000000,  0.0021256700000000 ]  - [   0.0025375500000000,  0.0020337400000000,  0.0010642400000000 ]  - [   0.0011401400000000,  0.0016375700000000,  0.0007652600000000 ]  - [   0.0026165700000000,  0.0018721300000000,  0.0012847600000000 ]  - [   0.0022426400000000,  0.0008219400000000,  0.0013331700000000 ]  - [   0.0026747100000000,  0.0018902400000000,  0.0014535700000000 ]  - [   0.0013567100000000,  0.0021455200000000,  0.0013762800000000 ]  - [   0.0026938300000000,  0.0018362200000000,  0.0013606800000000 ]  - [  -0.0067355300000000, -0.0240151500000000,  0.0014936600000000 ]  - [  -0.0011414600000000, -0.0017932600000000,  0.0012537100000000 ]  - [  -0.0014606400000000, -0.0032159400000000,  0.0011771600000000 ]  - [  -0.0019094500000000, -0.0012882300000000,  0.0014955600000000 ]  - [  -0.0028766600000000, -0.0019646400000000,  0.0011501500000000 ]  - [  -0.0014455300000000, -0.0018379600000000,  0.0011950900000000 ]  - [  -0.0022369000000000, -0.0026823700000000,  0.0007286800000000 ]  - [  -0.0019220200000000, -0.0013474600000000,  0.0014272600000000 ]  - [   0.0004950200000000, -0.0016523000000000, -0.0033271500000000 ]  - [   0.0005474600000000,  0.0003289900000000, -0.0024355500000000 ]  - [  -0.0023386100000000, -0.0002071000000000, -0.0015475200000000 ]  - [   0.0005500400000000,  0.0002033300000000, -0.0024937500000000 ]  - [   0.0004290400000000, -0.0011536900000000, -0.0028700100000000 ]  - [   0.0000305900000000,  0.0002784200000000, -0.0030873500000000 ]  - [  -0.0010403900000000, -0.0002326400000000, -0.0031276400000000 ]  - [   0.0004599700000000,  0.0001972400000000, -0.0026635500000000 ]  - [  -0.0025385700000000,  0.0002259200000000,  0.0010753500000000 ]  - [  -0.0022673100000000,  0.0012916500000000,  0.0012789900000000 ]  - [  -0.0047929300000000,  0.0010507400000000,  0.0001429400000000 ]  - [  -0.0021555900000000,  0.0010736800000000,  0.0014623300000000 ]  - [  -0.0025378300000000,  0.0000113600000000,  0.0008376400000000 ]  - [  -0.0022674900000000,  0.0015253400000000,  0.0015615800000000 ]  - [  -0.0047999500000000,  0.0017611100000000,  0.0021139100000000 ]  - [  -0.0021553000000000,  0.0010581700000000,  0.0014833100000000 ]  - [  -0.0099782200000000,  0.0051732900000000, -0.0074735600000000 ]  - [   0.0006633700000000,  0.0000111900000000, -0.0027477500000000 ]  - [   0.0002150200000000, -0.0007211400000000, -0.0026312900000000 ]  - [   0.0001253100000000,  0.0004571200000000, -0.0024984400000000 ]  - [  -0.0021463200000000, -0.0009202400000000, -0.0021714000000000 ]  - [   0.0007702100000000,  0.0000093000000000, -0.0027900400000000 ]  - [   0.0002849300000000, -0.0009552900000000, -0.0024643600000000 ]  - [   0.0001491300000000,  0.0005488600000000, -0.0025376600000000 ]  - [   0.0137588100000000,  0.0356706100000000, -0.0006304400000000 ]  - [   0.0004275100000000,  0.0026385400000000,  0.0015784200000000 ]  - [  -0.0001339800000000,  0.0023802900000000,  0.0013634900000000 ]  - [   0.0000592500000000,  0.0041012900000000,  0.0012657600000000 ]  - [  -0.0021616400000000,  0.0023718800000000,  0.0007411700000000 ]  - [   0.0002643500000000,  0.0026120000000000,  0.0015356600000000 ]  - [  -0.0002760600000000,  0.0025166000000000,  0.0013719800000000 ]  - [  -0.0000283100000000,  0.0039633300000000,  0.0013462800000000 ]  - [  -0.0007675400000000,  0.0009134000000000, -0.0042289000000000 ]  - [  -0.0011455500000000, -0.0005003000000000, -0.0056222600000000 ]  - [   0.0012417600000000, -0.0008324000000000, -0.0066417300000000 ]  - [  -0.0005191600000000, -0.0001058000000000, -0.0053445900000000 ]  - [  -0.0006733400000000,  0.0009946900000000, -0.0047134700000000 ]  - [  -0.0009256900000000, -0.0003706600000000, -0.0046043100000000 ]  - [   0.0018304800000000,  0.0006000000000000, -0.0043300900000000 ]  - [  -0.0005489000000000, -0.0001859500000000, -0.0051381300000000 ]  - [   0.0633590600000000,  0.0460105500000000, -0.0223647100000000 ]  - [  -0.0011202100000000,  0.0000064400000000, -0.0049984400000000 ]  - [  -0.0009056800000000,  0.0012924500000000, -0.0048955700000000 ]  - [  -0.0007860000000000, -0.0009085100000000, -0.0053780300000000 ]  - [   0.0019190800000000,  0.0022777500000000, -0.0048826100000000 ]  - [  -0.0008801100000000, -0.0001103200000000, -0.0049540400000000 ]  - [  -0.0005398400000000,  0.0008481000000000, -0.0055147100000000 ]  - [  -0.0007012200000000, -0.0007675800000000, -0.0054245300000000 ]  - [   0.0011758100000000,  0.0021130400000000, -0.0002517500000000 ]  - [  -0.0016631000000000,  0.0017884800000000,  0.0013327100000000 ]  - [  -0.0011396800000000,  0.0023015100000000,  0.0012995800000000 ]  - [  -0.0014842200000000,  0.0015054900000000,  0.0015554900000000 ]  - [   0.0071759200000000,  0.0021474700000000, -0.0042661700000000 ]  - [  -0.0017057300000000,  0.0018006100000000,  0.0012666600000000 ]  - [  -0.0011304600000000,  0.0023588000000000,  0.0012471300000000 ]  - [  -0.0013805900000000,  0.0014400100000000,  0.0010840100000000 ]  - [   0.0032652700000000, -0.0003709600000000,  0.0012196200000000 ]  - [   0.0018492000000000,  0.0000314600000000,  0.0013028100000000 ]  - [   0.0023903100000000,  0.0010768200000000,  0.0020008900000000 ]  - [   0.0018738600000000, -0.0003990000000000,  0.0013253600000000 ]  - [   0.0033224100000000,  0.0008413400000000,  0.0025864100000000 ]  - [   0.0018127300000000,  0.0000313900000000,  0.0012320500000000 ]  - [   0.0023347600000000,  0.0010389800000000,  0.0006102900000000 ]  - [   0.0017408200000000, -0.0005397200000000,  0.0012301900000000 ]  - [   0.0005150800000000,  0.0022808000000000,  0.0012408900000000 ]  - [   0.0004933700000000, -0.0020355400000000,  0.0020032800000000 ]  - [   0.0020375600000000,  0.0003496100000000,  0.0011773800000000 ]  - [   0.0004162700000000,  0.0021973500000000,  0.0013245200000000 ]  - [   0.0006387800000000,  0.0022283200000000,  0.0013156300000000 ]  - [   0.0015352600000000,  0.0017625500000000,  0.0011569700000000 ]  - [   0.0018397300000000,  0.0004066800000000,  0.0014239400000000 ]  - [   0.0006718900000000,  0.0020950600000000,  0.0013117700000000 ]  - [   0.0011120300000000, -0.0010269700000000,  0.0011644000000000 ]  - [   0.0007586800000000, -0.0022033100000000,  0.0012977000000000 ]  - [   0.0153008000000000, -0.0069535700000000, -0.0001713700000000 ]  - [   0.0005898100000000, -0.0020491300000000,  0.0012445500000000 ]  - [   0.0012506800000000, -0.0013994500000000,  0.0013587800000000 ]  - [   0.0009475000000000, -0.0021019900000000,  0.0012294000000000 ]  - [   0.0023406500000000, -0.0020701700000000,  0.0013583500000000 ]  - [   0.0006224100000000, -0.0020236400000000,  0.0012724900000000 ]  - [  -0.0040699700000000,  0.0018672200000000,  0.0006791100000000 ]  - [  -0.0031642200000000, -0.0003310600000000,  0.0014052000000000 ]  - [  -0.0016269700000000,  0.0005992600000000,  0.0012278800000000 ]  - [  -0.0023760000000000, -0.0002891300000000,  0.0013008100000000 ]  - [  -0.0020753100000000,  0.0012688400000000,  0.0016260800000000 ]  - [  -0.0025638300000000, -0.0002632100000000,  0.0012049500000000 ]  - [  -0.0018325000000000,  0.0000225300000000,  0.0013379400000000 ]  - [  -0.0023680900000000, -0.0002067800000000,  0.0013049400000000 ]  - [  -0.0009176500000000, -0.0021292500000000,  0.0029328900000000 ]  - [  -0.0016648400000000, -0.0017095900000000,  0.0012125400000000 ]  - [  -0.0012633200000000, -0.0016937500000000,  0.0013067600000000 ]  - [  -0.0008961500000000, -0.0022258600000000,  0.0013975000000000 ]  - [  -0.0020396200000000, -0.0019899400000000, -0.0025209300000000 ]  - [  -0.0018397000000000, -0.0016387300000000,  0.0012745300000000 ]  - [  -0.0012965800000000, -0.0016583600000000,  0.0012475600000000 ]  - [  -0.0009343900000000, -0.0022621300000000,  0.0013166500000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000597009,  0.0000000000000000 ]  forces:  - [   0.0796105800000000,  0.0527358800000000, -0.0312278200000000 ]  - [   0.0020843600000000, -0.0010154000000000,  0.0014221700000000 ]  - [   0.0023728400000000,  0.0001749900000000,  0.0011536400000000 ]  - [   0.0021387400000000, -0.0017620000000000,  0.0013867800000000 ]  - [   0.0049024600000000,  0.0001420000000000,  0.0013452900000000 ]  - [   0.0021233100000000, -0.0010532700000000,  0.0014627200000000 ]  - [   0.0024953400000000, -0.0003047200000000,  0.0010811800000000 ]  - [   0.0021416000000000, -0.0015302800000000,  0.0016010500000000 ]  - 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