# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2077d81c-04b6-4861-9347-56fd9dcc27de/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 TiTl2(GeO3)3 / P6_3/m (176) / materials id 17020](https://mdr.nims.go.jp/datasets/88dcef46-0909-4d38-9a8a-b9951fc1ea7c)

## 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/m"  number: 176  Hall_symbol: "-P 6c"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.956135470000000,    -0.000000030000000,     0.000000000000000 ] # a  - [    -3.478067710000000,     6.024190040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.371848849999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.997530990000000,  0.229974420000000,  0.392761300000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.767556580000000,  0.997530990000000,  0.892761300000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.229974420000000,  0.232443420000000,  0.892761300000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.770025580000000,  0.767556580000000,  0.392761300000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.232443420000000,  0.002469010000000,  0.392761300000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.002469010000000,  0.770025580000000,  0.892761300000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.002469010000000,  0.770025580000000,  0.607238700000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.232443420000000,  0.002469010000000,  0.107238700000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.770025580000000,  0.767556580000000,  0.107238700000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.229974420000000,  0.232443420000000,  0.607238700000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.767556580000000,  0.997530990000000,  0.607238700000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.997530990000000,  0.229974420000000,  0.107238700000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.409986780000000,  0.471419370000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.938567400000000,  0.409986780000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.471419370000000,  0.061432600000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.528580630000000,  0.938567400000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.061432600000000,  0.590013220000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.590013220000000,  0.528580630000000,  0.750000000000000 ]    mass: 15.999400  - symbol: Ti # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000  - symbol: Ti # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000  - symbol: Ge # 21    coordinates: [  0.366134780000000,  0.246784880000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 22    coordinates: [  0.880650100000000,  0.633865220000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 23    coordinates: [  0.753215120000000,  0.119349900000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 24    coordinates: [  0.119349900000000,  0.366134780000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 25    coordinates: [  0.246784880000000,  0.880650100000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 26    coordinates: [  0.633865220000000,  0.753215120000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Tl # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.446658170000000 ]    mass: 204.383300  - symbol: Tl # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.946658170000000 ]    mass: 204.383300  - symbol: Tl # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.553341830000000 ]    mass: 204.383300  - symbol: Tl # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.053341830000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.143757982690633,     0.082998709259018,     0.000000000000000 ] # a*  - [     0.000000000715904,     0.165997419711208,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.096414825790679 ] # c*unit_cell:  lattice:  - [     6.956135470000000,    -0.000000030000000,     0.000000000000000 ] # a  - [    -3.478067710000000,     6.024190040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.371848849999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.997530990000000,  0.229974420000000,  0.392761300000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.767556580000000,  0.997530990000000,  0.892761300000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.229974420000000,  0.232443420000000,  0.892761300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.770025580000000,  0.767556580000000,  0.392761300000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.232443420000000,  0.002469010000000,  0.392761300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.002469010000000,  0.770025580000000,  0.892761300000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.002469010000000,  0.770025580000000,  0.607238700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.232443420000000,  0.002469010000000,  0.107238700000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.770025580000000,  0.767556580000000,  0.107238700000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.229974420000000,  0.232443420000000,  0.607238700000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.767556580000000,  0.997530990000000,  0.607238700000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.997530990000000,  0.229974420000000,  0.107238700000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.409986780000000,  0.471419370000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.938567400000000,  0.409986780000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.471419370000000,  0.061432600000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.528580630000000,  0.938567400000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.061432600000000,  0.590013220000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.590013220000000,  0.528580630000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: Ti # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 19  - symbol: Ti # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 20  - symbol: Ge # 21    coordinates: [  0.366134780000000,  0.246784880000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 22    coordinates: [  0.880650100000000,  0.633865220000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 22  - symbol: Ge # 23    coordinates: [  0.753215120000000,  0.119349900000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 23  - symbol: Ge # 24    coordinates: [  0.119349900000000,  0.366134780000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 24  - symbol: Ge # 25    coordinates: [  0.246784880000000,  0.880650100000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.633865220000000,  0.753215120000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 26  - symbol: Tl # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.446658170000000 ]    mass: 204.383300    reduced_to: 27  - symbol: Tl # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.946658170000000 ]    mass: 204.383300    reduced_to: 28  - symbol: Tl # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.553341830000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.053341830000000 ]    mass: 204.383300    reduced_to: 30supercell:  lattice:  - [    13.912270940000001,    -0.000000060000000,     0.000000000000000 ] # a  - [    -6.956135420000000,    12.048380079999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.371848849999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.498765495000000,  0.114987210000000,  0.392761300000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.998765495000000,  0.114987210000000,  0.392761300000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.498765495000000,  0.614987210000000,  0.392761300000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.998765495000000,  0.614987210000000,  0.392761300000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.383778290000000,  0.498765495000000,  0.892761300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.883778290000000,  0.498765495000000,  0.892761300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.383778290000000,  0.998765495000000,  0.892761300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.883778290000000,  0.998765495000000,  0.892761300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.114987210000000,  0.116221710000000,  0.892761300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.614987210000000,  0.116221710000000,  0.892761300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.114987210000000,  0.616221710000000,  0.892761300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.614987210000000,  0.616221710000000,  0.892761300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.385012790000000,  0.383778290000000,  0.392761300000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.885012790000000,  0.383778290000000,  0.392761300000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.385012790000000,  0.883778290000000,  0.392761300000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.885012790000000,  0.883778290000000,  0.392761300000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.116221710000000,  0.001234505000000,  0.392761300000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.616221710000000,  0.001234505000000,  0.392761300000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.116221710000000,  0.501234505000000,  0.392761300000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.616221710000000,  0.501234505000000,  0.392761300000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.001234505000000,  0.385012790000000,  0.892761300000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.501234505000000,  0.385012790000000,  0.892761300000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.001234505000000,  0.885012790000000,  0.892761300000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.501234505000000,  0.885012790000000,  0.892761300000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.001234505000000,  0.385012790000000,  0.607238700000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.501234505000000,  0.385012790000000,  0.607238700000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.001234505000000,  0.885012790000000,  0.607238700000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.501234505000000,  0.885012790000000,  0.607238700000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.116221710000000,  0.001234505000000,  0.107238700000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.616221710000000,  0.001234505000000,  0.107238700000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.116221710000000,  0.501234505000000,  0.107238700000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.616221710000000,  0.501234505000000,  0.107238700000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.385012790000000,  0.383778290000000,  0.107238700000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.885012790000000,  0.383778290000000,  0.107238700000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.385012790000000,  0.883778290000000,  0.107238700000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.885012790000000,  0.883778290000000,  0.107238700000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.114987210000000,  0.116221710000000,  0.607238700000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.614987210000000,  0.116221710000000,  0.607238700000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.114987210000000,  0.616221710000000,  0.607238700000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.614987210000000,  0.616221710000000,  0.607238700000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.383778290000000,  0.498765495000000,  0.607238700000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.883778290000000,  0.498765495000000,  0.607238700000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.383778290000000,  0.998765495000000,  0.607238700000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.883778290000000,  0.998765495000000,  0.607238700000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.498765495000000,  0.114987210000000,  0.107238700000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.998765495000000,  0.114987210000000,  0.107238700000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.498765495000000,  0.614987210000000,  0.107238700000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.998765495000000,  0.614987210000000,  0.107238700000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.204993390000000,  0.235709685000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.704993390000000,  0.235709685000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.204993390000000,  0.735709685000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.704993390000000,  0.735709685000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.469283700000000,  0.204993390000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.969283700000000,  0.204993390000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.469283700000000,  0.704993390000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.969283700000000,  0.704993390000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.235709685000000,  0.030716300000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.735709685000000,  0.030716300000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.235709685000000,  0.530716300000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.735709685000000,  0.530716300000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.264290315000000,  0.469283700000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.764290315000000,  0.469283700000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.264290315000000,  0.969283700000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.764290315000000,  0.969283700000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.030716300000000,  0.295006610000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.530716300000000,  0.295006610000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.030716300000000,  0.795006610000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.530716300000000,  0.795006610000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.295006610000000,  0.264290315000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.795006610000000,  0.264290315000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.295006610000000,  0.764290315000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.795006610000000,  0.764290315000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 69  - symbol: Ti # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 77  - symbol: Ti # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 77  - symbol: Ti # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 77  - symbol: Ti # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 77  - symbol: Ge # 81    coordinates: [  0.183067390000000,  0.123392440000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 82    coordinates: [  0.683067390000000,  0.123392440000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 83    coordinates: [  0.183067390000000,  0.623392440000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 84    coordinates: [  0.683067390000000,  0.623392440000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 85    coordinates: [  0.440325050000000,  0.316932610000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 86    coordinates: [  0.940325050000000,  0.316932610000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 87    coordinates: [  0.440325050000000,  0.816932610000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 88    coordinates: [  0.940325050000000,  0.816932610000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 89    coordinates: [  0.376607560000000,  0.059674950000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 89  - symbol: Ge # 90    coordinates: [  0.876607560000000,  0.059674950000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 89  - symbol: Ge # 91    coordinates: [  0.376607560000000,  0.559674950000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 89  - symbol: Ge # 92    coordinates: [  0.876607560000000,  0.559674950000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 89  - symbol: Ge # 93    coordinates: [  0.059674950000000,  0.183067390000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 93  - symbol: Ge # 94    coordinates: [  0.559674950000000,  0.183067390000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 93  - symbol: Ge # 95    coordinates: [  0.059674950000000,  0.683067390000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 93  - symbol: Ge # 96    coordinates: [  0.559674950000000,  0.683067390000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 93  - symbol: Ge # 97    coordinates: [  0.123392440000000,  0.440325050000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 98    coordinates: [  0.623392440000000,  0.440325050000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 99    coordinates: [  0.123392440000000,  0.940325050000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 100    coordinates: [  0.623392440000000,  0.940325050000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 101    coordinates: [  0.316932610000000,  0.376607560000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 101  - symbol: Ge # 102    coordinates: [  0.816932610000000,  0.376607560000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 101  - symbol: Ge # 103    coordinates: [  0.316932610000000,  0.876607560000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 101  - symbol: Ge # 104    coordinates: [  0.816932610000000,  0.876607560000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 101  - symbol: Tl # 105    coordinates: [  0.333333335000000,  0.166666665000000,  0.446658170000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 106    coordinates: [  0.833333335000000,  0.166666665000000,  0.446658170000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 107    coordinates: [  0.333333335000000,  0.666666665000000,  0.446658170000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 108    coordinates: [  0.833333335000000,  0.666666665000000,  0.446658170000000 ]    mass: 204.383300    reduced_to: 105  - symbol: Tl # 109    coordinates: [  0.166666665000000,  0.333333335000000,  0.946658170000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 110    coordinates: [  0.666666665000000,  0.333333335000000,  0.946658170000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 111    coordinates: [  0.166666665000000,  0.833333335000000,  0.946658170000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 112    coordinates: [  0.666666665000000,  0.833333335000000,  0.946658170000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 113    coordinates: [  0.166666665000000,  0.333333335000000,  0.553341830000000 ]    mass: 204.383300    reduced_to: 113  - symbol: Tl # 114    coordinates: [  0.666666665000000,  0.333333335000000,  0.553341830000000 ]    mass: 204.383300    reduced_to: 113  - symbol: Tl # 115    coordinates: [  0.166666665000000,  0.833333335000000,  0.553341830000000 ]    mass: 204.383300    reduced_to: 113  - symbol: Tl # 116    coordinates: [  0.666666665000000,  0.833333335000000,  0.553341830000000 ]    mass: 204.383300    reduced_to: 113  - symbol: Tl # 117    coordinates: [  0.333333335000000,  0.166666665000000,  0.053341830000000 ]    mass: 204.383300    reduced_to: 117  - symbol: Tl # 118    coordinates: [  0.833333335000000,  0.166666665000000,  0.053341830000000 ]    mass: 204.383300    reduced_to: 117  - symbol: Tl # 119    coordinates: [  0.333333335000000,  0.666666665000000,  0.053341830000000 ]    mass: 204.383300    reduced_to: 117  - symbol: Tl # 120    coordinates: [  0.833333335000000,  0.666666665000000,  0.053341830000000 ]    mass: 204.383300    reduced_to: 117born_effective_charge:- # 1 (O)  - [ -1.895347080000000,  0.524883240000000, -0.255224210000000 ]  - [  0.586505800000000, -2.763567200000000,  1.171626670000000 ]  - [ -0.291024700000000,  1.197703070000000, -2.788354080000000 ]- # 2 (O)  - [ -3.027757741037734,  0.067291800528483, -1.142270564302300 ]  - [  0.128914359523831, -1.631156538962266,  0.364782685160408 ]  - [ -1.182753635490324,  0.346816752015252, -2.788354080000000 ]- # 3 (O)  - [ -2.065266598947217, -0.684608879093829,  0.887046354302300 ]  - [ -0.622986320830027, -2.593647681052783,  0.806843984839591 ]  - [  0.891728935490324,  0.850886317984748, -2.788354080000000 ]- # 4 (O)  - [ -2.065266598947217, -0.684608879093829, -0.887046354302300 ]  - [ -0.622986320830027, -2.593647681052783, -0.806843984839591 ]  - [ -0.891728935490324, -0.850886317984748, -2.788354080000000 ]- # 5 (O)  - [ -3.027757741037734,  0.067291800528483,  1.142270564302300 ]  - [  0.128914359523831, -1.631156538962266, -0.364782685160408 ]  - [  1.182753635490324, -0.346816752015252, -2.788354080000000 ]- # 6 (O)  - [ -1.895347080000000,  0.524883240000000,  0.255224210000000 ]  - [  0.586505800000000, -2.763567200000000, -1.171626670000000 ]  - [  0.291024700000000, -1.197703070000000, -2.788354080000000 ]- # 7 (O)  - [ -1.895347080000000,  0.524883240000000, -0.255224210000000 ]  - [  0.586505800000000, -2.763567200000000,  1.171626670000000 ]  - [ -0.291024700000000,  1.197703070000000, -2.788354080000000 ]- # 8 (O)  - [ -3.027757741037734,  0.067291800528483, -1.142270564302300 ]  - [  0.128914359523831, -1.631156538962266,  0.364782685160408 ]  - [ -1.182753635490324,  0.346816752015252, -2.788354080000000 ]- # 9 (O)  - [ -2.065266598947217, -0.684608879093829,  0.887046354302300 ]  - [ -0.622986320830027, -2.593647681052783,  0.806843984839591 ]  - [  0.891728935490324,  0.850886317984748, -2.788354080000000 ]- # 10 (O)  - [ -2.065266598947217, -0.684608879093829, -0.887046354302300 ]  - [ -0.622986320830027, -2.593647681052783, -0.806843984839591 ]  - [ -0.891728935490324, -0.850886317984748, -2.788354080000000 ]- # 11 (O)  - [ -3.027757741037734,  0.067291800528483,  1.142270564302300 ]  - [  0.128914359523831, -1.631156538962266, -0.364782685160408 ]  - [  1.182753635490324, -0.346816752015252, -2.788354080000000 ]- # 12 (O)  - [ -1.895347080000000,  0.524883240000000,  0.255224210000000 ]  - [  0.586505800000000, -2.763567200000000, -1.171626670000000 ]  - [  0.291024700000000, -1.197703070000000, -2.788354080000000 ]- # 13 (O)  - [ -2.392982810000000, -0.752825730000000,  0.000000000000000 ]  - [ -0.909758960000000, -2.422111940000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.583571680000000 ]- # 14 (O)  - [ -1.694909368824843,  0.506726069725478,  0.000000000000000 ]  - [  0.349792841703217, -3.120185381175157,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.583571680000000 ]- # 15 (O)  - [ -3.134749946213481,  0.481499503385153,  0.000000000000000 ]  - [  0.324566274859009, -1.680344803786519,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.583571680000000 ]- # 16 (O)  - [ -3.134749946213481,  0.481499503385153,  0.000000000000000 ]  - [  0.324566274859009, -1.680344803786519,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.583571680000000 ]- # 17 (O)  - [ -1.694909368824843,  0.506726069725478,  0.000000000000000 ]  - [  0.349792841703217, -3.120185381175157,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.583571680000000 ]- # 18 (O)  - [ -2.392982810000000, -0.752825730000000,  0.000000000000000 ]  - [ -0.909758960000000, -2.422111940000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.583571680000000 ]- # 19 (Ti)  - [  6.120200790000000,  0.636521300000000,  0.000000000000000 ]  - [ -0.636521300000000,  6.120200790000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.440714010000000 ]- # 20 (Ti)  - [  6.120200790227599,  0.636521299246810,  0.000000000000000 ]  - [ -0.636521300753189,  6.120200789772402,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.440714010000000 ]- # 21 (Ge)  - [  3.971417840000000,  0.058464180000000,  0.000000000000000 ]  - [  0.530991190000000,  3.110333060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.231122300000000 ]- # 22 (Ge)  - [  3.070362592791297, -0.010766699946185,  0.000000000000000 ]  - [  0.461760309664211,  4.011388307208704,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.231122300000000 ]- # 23 (Ge)  - [  3.580845917324098, -0.756487993736629,  0.000000000000000 ]  - [ -0.283960984996368,  3.500904982675902,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.231122300000000 ]- # 24 (Ge)  - [  3.070362592791297, -0.010766699946185,  0.000000000000000 ]  - [  0.461760309664211,  4.011388307208704,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.231122300000000 ]- # 25 (Ge)  - [  3.580845917324098, -0.756487993736629,  0.000000000000000 ]  - [ -0.283960984996368,  3.500904982675902,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.231122300000000 ]- # 26 (Ge)  - [  3.971417840000000,  0.058464180000000,  0.000000000000000 ]  - [  0.530991190000000,  3.110333060000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.231122300000000 ]- # 27 (Tl)  - [  2.228278900000000,  0.010868530000000,  0.000000000000000 ]  - [ -0.010868530000000,  2.228278900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.173379320000000 ]- # 28 (Tl)  - [  2.228278900003886,  0.010868529987139,  0.000000000000000 ]  - [ -0.010868530012861,  2.228278899996114,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.173379320000000 ]- # 29 (Tl)  - [  2.228278900000000,  0.010868530000000,  0.000000000000000 ]  - [ -0.010868530000000,  2.228278900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.173379320000000 ]- # 30 (Tl)  - [  2.228278900003886,  0.010868529987139,  0.000000000000000 ]  - [ -0.010868530012861,  2.228278899996114,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.173379320000000 ]dielectric_constant:  - [  4.661249240000000,  0.000015060000000,  0.000000000000000 ]  - [ -0.000015060000000,  4.661249230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.789981380000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000, -0.0000000000431274,  0.0000000000000000 ]  forces:  - [  -0.0637597100000000,  0.0027843900000000,  0.0201604700000000 ]  - [   0.0012405700000000, -0.0003600600000000, -0.0001232000000000 ]  - [   0.0003840200000000, -0.0016262100000000,  0.0002844600000000 ]  - [  -0.0001466100000000,  0.0004144800000000, -0.0005161900000000 ]  - [   0.0004313800000000, -0.0004644900000000, -0.0000204800000000 ]  - [  -0.0001663600000000,  0.0000506600000000, -0.0003927200000000 ]  - [  -0.0009453100000000,  0.0002195600000000, -0.0007782500000000 ]  - [   0.0010541300000000, -0.0001425100000000,  0.0001721300000000 ]  - [   0.0004710700000000,  0.0003165800000000, -0.0008560800000000 ]  - [  -0.0009227000000000, -0.0002000100000000,  0.0018115600000000 ]  - [  -0.0000895600000000,  0.0001663100000000, -0.0003209100000000 ]  - [  -0.0001679400000000, -0.0005635000000000,  0.0000521600000000 ]  - [   0.0002443200000000, -0.0033268800000000,  0.0000438800000000 ]  - [   0.0006369800000000,  0.0013281200000000,  0.0005454400000000 ]  - [  -0.0049368700000000, -0.0003927400000000, -0.0025222100000000 ]  - [   0.0014663200000000,  0.0007672900000000,  0.0003054600000000 ]  - [   0.0024190500000000,  0.0020749800000000, -0.0001485800000000 ]  - [   0.0159926100000000, -0.0116649300000000, -0.0028373300000000 ]  - [   0.0002418400000000, -0.0000655200000000, -0.0004325000000000 ]  - [  -0.0003718200000000, -0.0007439300000000, -0.0007237700000000 ]  - [   0.0003240300000000,  0.0002968900000000, -0.0002113200000000 ]  - [  -0.0002419400000000, -0.0003024000000000, -0.0005495900000000 ]  - [   0.0001624000000000,  0.0002622500000000, -0.0002862400000000 ]  - [  -0.0004276200000000,  0.0003712600000000,  0.0010840400000000 ]  - [   0.0004860800000000,  0.0004029400000000,  0.0002325600000000 ]  - [  -0.0006123600000000, -0.0012376900000000, -0.0000501600000000 ]  - [   0.0001042900000000,  0.0006432600000000, -0.0000368800000000 ]  - [   0.0033067800000000, -0.0054753800000000,  0.0053361400000000 ]  - [   0.0009122800000000,  0.0000782100000000,  0.0011615900000000 ]  - [  -0.0010853700000000,  0.0000544000000000, -0.0020522200000000 ]  - [   0.0003327800000000,  0.0000517400000000,  0.0004888300000000 ]  - [   0.0002276700000000, -0.0011886800000000,  0.0012006600000000 ]  - [   0.0001089800000000, -0.0005413900000000,  0.0009601500000000 ]  - [   0.0012599000000000,  0.0017836000000000, -0.0011047800000000 ]  - [  -0.0008886700000000,  0.0000607700000000,  0.0004314900000000 ]  - [   0.0008084800000000,  0.0002194900000000, -0.0000589500000000 ]  - [   0.0023587200000000,  0.0014225500000000, -0.0005402600000000 ]  - [   0.0040243300000000,  0.0025967400000000,  0.0099781400000000 ]  - [  -0.0001394400000000,  0.0002097100000000,  0.0002694400000000 ]  - [  -0.0002600200000000, -0.0015415200000000, -0.0001373300000000 ]  - [   0.0005205700000000, -0.0005872900000000, -0.0001813500000000 ]  - [  -0.0001113900000000,  0.0000031600000000,  0.0003556100000000 ]  - [  -0.0046176800000000,  0.0023875800000000, -0.0004142500000000 ]  - [   0.0019608500000000,  0.0002560900000000, -0.0003121400000000 ]  - [  -0.0048363200000000,  0.0015183600000000,  0.0044253900000000 ]  - [   0.0006694500000000, -0.0000058400000000,  0.0004179900000000 ]  - [   0.0003540800000000, -0.0010337500000000, -0.0001757600000000 ]  - [  -0.0001849300000000,  0.0004367500000000,  0.0005367200000000 ]  - [   0.0013624900000000, -0.0004109000000000,  0.0010179200000000 ]  - [   0.0043444000000000,  0.0096004500000000, -0.0053544900000000 ]  - [  -0.0007494400000000,  0.0002801000000000, -0.0001793300000000 ]  - [   0.0001962400000000, -0.0005310400000000, -0.0000263700000000 ]  - [  -0.0008936500000000,  0.0001779200000000, -0.0004931000000000 ]  - [   0.0005965800000000, -0.0001577700000000,  0.0000013200000000 ]  - [   0.0002501200000000, -0.0018757600000000,  0.0004483100000000 ]  - [  -0.0000320800000000,  0.0000556600000000, -0.0000323600000000 ]  - [  -0.0010088800000000,  0.0007835800000000, -0.0006089800000000 ]  - [   0.0016078700000000, -0.0000119100000000,  0.0005626200000000 ]  - [   0.0000306200000000, -0.0002803800000000, -0.0000574800000000 ]  - [  -0.0004099200000000,  0.0002323200000000,  0.0000448200000000 ]  - [   0.0011208100000000, -0.0006565800000000,  0.0001046900000000 ]  - [  -0.0018094300000000,  0.0004983500000000, -0.0000280800000000 ]  - 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