# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/856d6e6f-5c8c-4229-9d57-2e4535d0340d/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 SnO2 / Pnnm (58) / materials id 550172](https://mdr.nims.go.jp/datasets/3cefca53-f698-446d-840f-5659354f4782)

## 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: "Pnnm"  number: 58  Hall_symbol: "-P 2 2n"supercell_matrix:- [   3,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   4 ]primitive_cell:  lattice:  - [     4.773086540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.772068230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.216296320000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.306244960000000,  0.306289490000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.806244960000000,  0.193710510000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.193755040000000,  0.806289490000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.693755040000000,  0.693710510000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Sn # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.209508038796213,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.209552745644628,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.310916625990481 ] # c*unit_cell:  lattice:  - [     4.773086540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.772068230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.216296320000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.306244960000000,  0.306289490000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.806244960000000,  0.193710510000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.193755040000000,  0.806289490000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.693755040000000,  0.693710510000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: Sn # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 6supercell:  lattice:  - [    14.319259620000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.544136460000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.865185280000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.102081653333333,  0.153144745000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.435414986666667,  0.153144745000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.768748320000000,  0.153144745000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.102081653333333,  0.653144745000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.435414986666667,  0.653144745000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.768748320000000,  0.653144745000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.102081653333333,  0.153144745000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.435414986666667,  0.153144745000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.768748320000000,  0.153144745000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.102081653333333,  0.653144745000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.435414986666667,  0.653144745000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.768748320000000,  0.653144745000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.102081653333333,  0.153144745000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.435414986666667,  0.153144745000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.768748320000000,  0.153144745000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.102081653333333,  0.653144745000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.435414986666667,  0.653144745000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.768748320000000,  0.653144745000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.102081653333333,  0.153144745000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.435414986666667,  0.153144745000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.768748320000000,  0.153144745000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.102081653333333,  0.653144745000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.435414986666667,  0.653144745000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.768748320000000,  0.653144745000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.268748320000000,  0.096855255000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.602081653333333,  0.096855255000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.935414986666667,  0.096855255000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.268748320000000,  0.596855255000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.602081653333333,  0.596855255000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.935414986666667,  0.596855255000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.268748320000000,  0.096855255000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.602081653333333,  0.096855255000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.935414986666667,  0.096855255000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.268748320000000,  0.596855255000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 35    coordinates: [  0.602081653333333,  0.596855255000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 36    coordinates: [  0.935414986666667,  0.596855255000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 37    coordinates: [  0.268748320000000,  0.096855255000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.602081653333333,  0.096855255000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 39    coordinates: [  0.935414986666667,  0.096855255000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.268748320000000,  0.596855255000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 41    coordinates: [  0.602081653333333,  0.596855255000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.935414986666667,  0.596855255000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 43    coordinates: [  0.268748320000000,  0.096855255000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 44    coordinates: [  0.602081653333333,  0.096855255000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 45    coordinates: [  0.935414986666667,  0.096855255000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 46    coordinates: [  0.268748320000000,  0.596855255000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 47    coordinates: [  0.602081653333333,  0.596855255000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 48    coordinates: [  0.935414986666667,  0.596855255000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 49    coordinates: [  0.064585013333333,  0.403144745000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.397918346666667,  0.403144745000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.731251680000000,  0.403144745000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.064585013333333,  0.903144745000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.397918346666667,  0.903144745000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.731251680000000,  0.903144745000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.064585013333333,  0.403144745000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.397918346666667,  0.403144745000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.731251680000000,  0.403144745000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 58    coordinates: [  0.064585013333333,  0.903144745000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 59    coordinates: [  0.397918346666667,  0.903144745000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 60    coordinates: [  0.731251680000000,  0.903144745000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 61    coordinates: [  0.064585013333333,  0.403144745000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 62    coordinates: [  0.397918346666667,  0.403144745000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 63    coordinates: [  0.731251680000000,  0.403144745000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 64    coordinates: [  0.064585013333333,  0.903144745000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 65    coordinates: [  0.397918346666667,  0.903144745000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 66    coordinates: [  0.731251680000000,  0.903144745000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 67    coordinates: [  0.064585013333333,  0.403144745000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 68    coordinates: [  0.397918346666667,  0.403144745000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 69    coordinates: [  0.731251680000000,  0.403144745000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 70    coordinates: [  0.064585013333333,  0.903144745000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 71    coordinates: [  0.397918346666667,  0.903144745000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 72    coordinates: [  0.731251680000000,  0.903144745000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 73    coordinates: [  0.231251680000000,  0.346855255000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.564585013333333,  0.346855255000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.897918346666667,  0.346855255000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.231251680000000,  0.846855255000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.564585013333333,  0.846855255000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.897918346666667,  0.846855255000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.231251680000000,  0.346855255000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.564585013333333,  0.346855255000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.897918346666667,  0.346855255000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 82    coordinates: [  0.231251680000000,  0.846855255000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 83    coordinates: [  0.564585013333333,  0.846855255000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 84    coordinates: [  0.897918346666667,  0.846855255000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 85    coordinates: [  0.231251680000000,  0.346855255000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 86    coordinates: [  0.564585013333333,  0.346855255000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 87    coordinates: [  0.897918346666667,  0.346855255000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 88    coordinates: [  0.231251680000000,  0.846855255000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 89    coordinates: [  0.564585013333333,  0.846855255000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 90    coordinates: [  0.897918346666667,  0.846855255000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 91    coordinates: [  0.231251680000000,  0.346855255000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 92    coordinates: [  0.564585013333333,  0.346855255000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 93    coordinates: [  0.897918346666667,  0.346855255000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 94    coordinates: [  0.231251680000000,  0.846855255000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 95    coordinates: [  0.564585013333333,  0.846855255000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 96    coordinates: [  0.897918346666667,  0.846855255000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: Sn # 97    coordinates: [  0.166666666666667,  0.250000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 98    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 99    coordinates: [  0.833333333333333,  0.250000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 100    coordinates: [  0.166666666666667,  0.750000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 101    coordinates: [  0.500000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 102    coordinates: [  0.833333333333333,  0.750000000000000,  0.125000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 103    coordinates: [  0.166666666666667,  0.250000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 104    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 105    coordinates: [  0.833333333333333,  0.250000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 106    coordinates: [  0.166666666666667,  0.750000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 107    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 108    coordinates: [  0.833333333333333,  0.750000000000000,  0.375000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 109    coordinates: [  0.166666666666667,  0.250000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 110    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 111    coordinates: [  0.833333333333333,  0.250000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 112    coordinates: [  0.166666666666667,  0.750000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 113    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 114    coordinates: [  0.833333333333333,  0.750000000000000,  0.625000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 115    coordinates: [  0.166666666666667,  0.250000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 116    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 117    coordinates: [  0.833333333333333,  0.250000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 118    coordinates: [  0.166666666666667,  0.750000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 119    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 120    coordinates: [  0.833333333333333,  0.750000000000000,  0.875000000000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 121    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 122    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 123    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 124    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 125    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 126    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 127    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 128    coordinates: [  0.333333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 129    coordinates: [  0.666666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 130    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 131    coordinates: [  0.333333333333333,  0.500000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 132    coordinates: [  0.666666666666667,  0.500000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 133    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 134    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 135    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 136    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 137    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 138    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 139    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 140    coordinates: [  0.333333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 141    coordinates: [  0.666666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 142    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 143    coordinates: [  0.333333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 144    coordinates: [  0.666666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 121born_effective_charge:- # 1 (O)  - [ -2.045977760000000, -0.746705650000000,  0.000000000000000 ]  - [ -0.746962070000000, -2.045752190000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.242246410000000 ]- # 2 (O)  - [ -2.045977760000000,  0.746705650000000,  0.000000000000000 ]  - [  0.746962070000000, -2.045752190000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.242246410000000 ]- # 3 (O)  - [ -2.045977760000000,  0.746705650000000,  0.000000000000000 ]  - [  0.746962070000000, -2.045752190000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.242246410000000 ]- # 4 (O)  - [ -2.045977760000000, -0.746705650000000,  0.000000000000000 ]  - [ -0.746962070000000, -2.045752190000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.242246410000000 ]- # 5 (Sn)  - [  4.091955520000000, -0.472162020000000,  0.000000000000000 ]  - [ -0.471903040000000,  4.091504380000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.484492810000000 ]- # 6 (Sn)  - [  4.091955520000000,  0.472162020000000,  0.000000000000000 ]  - 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