# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7ea17113-e3f6-4379-a8f5-687b4ca90e26/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 SrSn(BO3)2 / R-3 (148) / materials id 8000](https://mdr.nims.go.jp/datasets/50fa71aa-38bf-45ae-916c-b7c4c4d56aaf)

## 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: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.478339786666669,     1.430870156666665,     5.602650039999994 ] # a  - [    -2.478339793333331,     1.430870136666665,     5.602650039999994 ] # b  - [     0.000000006666669,    -2.861740293333335,     5.602650039999994 ] # c  points:  - symbol: B  # 1    coordinates: [  0.764845640000000,  0.764845630000000,  0.764845640000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.235154360000000,  0.235154360000001,  0.235154360000000 ]    mass: 10.811000  - symbol: O  # 3    coordinates: [  0.506056150000000,  0.058539190000000,  0.719125700000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.719125700000000,  0.506056150000000,  0.058539190000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.941460820000000,  0.280874300000001,  0.493943860000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.493943860000000,  0.941460820000001,  0.280874300000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.280874300000000,  0.493943860000001,  0.941460820000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.058539190000000,  0.719125700000000,  0.506056150000000 ]    mass: 15.999400  - symbol: Sr # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sn # 10    coordinates: [  0.500000000000000,  0.500000010000001,  0.500000000000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.201747960813399,     0.116479240081585,     0.059495654905002 ] # a*  - [    -0.201747961753377,     0.116479239141607,     0.059495654905002 ] # b*  - [     0.000000000939978,    -0.232958479223193,     0.059495654905002 ] # c*unit_cell:  lattice:  - [     4.956679580000000,     0.000000020000000,     0.000000000000000 ] # a  - [    -2.478339800000000,     4.292610430000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.807950120000001 ] # c  points:  - symbol: B  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.098178970000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.235154360000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.431512300000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.568487700000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.764845640000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.901821030000000 ]    mass: 10.811000    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.411482470000000,  0.375447980000000,  0.094573680000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.624552020000000,  0.036034490000000,  0.094573680000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.702701160000000,  0.744815800000000,  0.238759660000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.255184200000000,  0.957885360000000,  0.238759660000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.042114640000000,  0.297298840000000,  0.238759660000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.963965510000000,  0.588517530000000,  0.094573680000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.078149130000000,  0.708781310000000,  0.427907010000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 14    coordinates: [  0.291218690000000,  0.369367820000000,  0.427907010000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 15    coordinates: [  0.369367820000000,  0.078149130000000,  0.572092990000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.921850870000000,  0.291218690000000,  0.572092990000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.708781310000000,  0.630632180000000,  0.572092990000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 18    coordinates: [  0.630632180000000,  0.921850870000000,  0.427907010000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 19    coordinates: [  0.744815800000000,  0.042114640000000,  0.761240340000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.957885360000000,  0.702701160000000,  0.761240340000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.036034490000000,  0.411482470000000,  0.905426320000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.588517530000000,  0.624552020000000,  0.905426320000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.375447980000000,  0.963965510000000,  0.905426320000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.297298840000000,  0.255184200000000,  0.761240340000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sr # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sn # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 118.710000    reduced_to: 28  - symbol: Sn # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 28  - symbol: Sn # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 118.710000    reduced_to: 28supercell:  lattice:  - [     9.913359160000001,     0.000000040000000,     0.000000000000000 ] # a  - [    -4.956679600000000,     8.585220860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.807950120000001 ] # c  points:  - symbol: B  # 1    coordinates: [  0.333333335000000,  0.166666665000000,  0.098178970000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.833333335000000,  0.166666665000000,  0.098178970000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.333333335000000,  0.666666665000000,  0.098178970000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.833333335000000,  0.666666665000000,  0.098178970000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.235154360000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.235154360000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.235154360000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.235154360000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 9    coordinates: [  0.166666665000000,  0.333333335000000,  0.431512300000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.666666665000000,  0.333333335000000,  0.431512300000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 11    coordinates: [  0.166666665000000,  0.833333335000000,  0.431512300000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 12    coordinates: [  0.666666665000000,  0.833333335000000,  0.431512300000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 13    coordinates: [  0.333333335000000,  0.166666665000000,  0.568487700000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 14    coordinates: [  0.833333335000000,  0.166666665000000,  0.568487700000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 15    coordinates: [  0.333333335000000,  0.666666665000000,  0.568487700000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 16    coordinates: [  0.833333335000000,  0.666666665000000,  0.568487700000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.764845640000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.764845640000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.764845640000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.764845640000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.901821030000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.901821030000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.901821030000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.901821030000000 ]    mass: 10.811000    reduced_to: 5  - symbol: O  # 25    coordinates: [  0.205741235000000,  0.187723990000000,  0.094573680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.705741235000000,  0.187723990000000,  0.094573680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.205741235000000,  0.687723990000000,  0.094573680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.705741235000000,  0.687723990000000,  0.094573680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.312276010000000,  0.018017245000000,  0.094573680000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.812276010000000,  0.018017245000000,  0.094573680000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.312276010000000,  0.518017245000000,  0.094573680000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.812276010000000,  0.518017245000000,  0.094573680000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.351350580000000,  0.372407900000000,  0.238759660000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.851350580000000,  0.372407900000000,  0.238759660000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.351350580000000,  0.872407900000000,  0.238759660000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.851350580000000,  0.872407900000000,  0.238759660000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.127592100000000,  0.478942680000000,  0.238759660000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.627592100000000,  0.478942680000000,  0.238759660000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.127592100000000,  0.978942680000000,  0.238759660000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.627592100000000,  0.978942680000000,  0.238759660000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.021057320000000,  0.148649420000000,  0.238759660000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.521057320000000,  0.148649420000000,  0.238759660000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.021057320000000,  0.648649420000000,  0.238759660000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.521057320000000,  0.648649420000000,  0.238759660000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.481982755000000,  0.294258765000000,  0.094573680000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.981982755000000,  0.294258765000000,  0.094573680000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.481982755000000,  0.794258765000000,  0.094573680000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.981982755000000,  0.794258765000000,  0.094573680000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.039074565000000,  0.354390655000000,  0.427907010000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.539074565000000,  0.354390655000000,  0.427907010000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 51    coordinates: [  0.039074565000000,  0.854390655000000,  0.427907010000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 52    coordinates: [  0.539074565000000,  0.854390655000000,  0.427907010000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 53    coordinates: [  0.145609345000000,  0.184683910000000,  0.427907010000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.645609345000000,  0.184683910000000,  0.427907010000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 55    coordinates: [  0.145609345000000,  0.684683910000000,  0.427907010000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 56    coordinates: [  0.645609345000000,  0.684683910000000,  0.427907010000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 57    coordinates: [  0.184683910000000,  0.039074565000000,  0.572092990000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.684683910000000,  0.039074565000000,  0.572092990000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.184683910000000,  0.539074565000000,  0.572092990000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 60    coordinates: [  0.684683910000000,  0.539074565000000,  0.572092990000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 61    coordinates: [  0.460925435000000,  0.145609345000000,  0.572092990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.960925435000000,  0.145609345000000,  0.572092990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.460925435000000,  0.645609345000000,  0.572092990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 64    coordinates: [  0.960925435000000,  0.645609345000000,  0.572092990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 65    coordinates: [  0.354390655000000,  0.315316090000000,  0.572092990000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.854390655000000,  0.315316090000000,  0.572092990000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.354390655000000,  0.815316090000000,  0.572092990000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 68    coordinates: [  0.854390655000000,  0.815316090000000,  0.572092990000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 69    coordinates: [  0.315316090000000,  0.460925435000000,  0.427907010000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.815316090000000,  0.460925435000000,  0.427907010000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.315316090000000,  0.960925435000000,  0.427907010000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 72    coordinates: [  0.815316090000000,  0.960925435000000,  0.427907010000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 73    coordinates: [  0.372407900000000,  0.021057320000000,  0.761240340000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 74    coordinates: [  0.872407900000000,  0.021057320000000,  0.761240340000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 75    coordinates: [  0.372407900000000,  0.521057320000000,  0.761240340000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 76    coordinates: [  0.872407900000000,  0.521057320000000,  0.761240340000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 77    coordinates: [  0.478942680000000,  0.351350580000000,  0.761240340000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 78    coordinates: [  0.978942680000000,  0.351350580000000,  0.761240340000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 79    coordinates: [  0.478942680000000,  0.851350580000000,  0.761240340000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 80    coordinates: [  0.978942680000000,  0.851350580000000,  0.761240340000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 81    coordinates: [  0.018017245000000,  0.205741235000000,  0.905426320000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 82    coordinates: [  0.518017245000000,  0.205741235000000,  0.905426320000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 83    coordinates: [  0.018017245000000,  0.705741235000000,  0.905426320000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 84    coordinates: [  0.518017245000000,  0.705741235000000,  0.905426320000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 85    coordinates: [  0.294258765000000,  0.312276010000000,  0.905426320000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 86    coordinates: [  0.794258765000000,  0.312276010000000,  0.905426320000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 87    coordinates: [  0.294258765000000,  0.812276010000000,  0.905426320000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 88    coordinates: [  0.794258765000000,  0.812276010000000,  0.905426320000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 89    coordinates: [  0.187723990000000,  0.481982755000000,  0.905426320000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 90    coordinates: [  0.687723990000000,  0.481982755000000,  0.905426320000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 91    coordinates: [  0.187723990000000,  0.981982755000000,  0.905426320000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 92    coordinates: [  0.687723990000000,  0.981982755000000,  0.905426320000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 93    coordinates: [  0.148649420000000,  0.127592100000000,  0.761240340000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 94    coordinates: [  0.648649420000000,  0.127592100000000,  0.761240340000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 95    coordinates: [  0.148649420000000,  0.627592100000000,  0.761240340000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 96    coordinates: [  0.648649420000000,  0.627592100000000,  0.761240340000000 ]    mass: 15.999400    reduced_to: 45  - symbol: Sr # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 98    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 101    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 102    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 103    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 104    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 105    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 106    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 107    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 108    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sn # 109    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 110    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 111    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 112    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 113    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 114    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 115    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 116    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 117    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 118    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 119    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 120    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 118.710000    reduced_to: 109born_effective_charge:- # 1 (B)  - [  2.905472840000000,  0.343108470000000,  0.000000000000000 ]  - [ -0.343108470000000,  2.905472850000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  0.554578510000000 ]- # 2 (B)  - [  2.905472840000000,  0.343108470000000,  0.000000000000000 ]  - [ -0.343108470000000,  2.905472850000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  0.554578510000000 ]- # 3 (O)  - [ -2.647965630000000,  0.167798340000000,  0.083027030000000 ]  - [  0.308905130000000, -1.552797650000000, -0.296142530000000 ]  - [  0.062815120000000, -0.273050550000000, -1.262989960000000 ]- # 4 (O)  - [ -1.620170987558937,  0.284492385207633,  0.214953439315052 ]  - [  0.425599171413901, -2.580592292441063,  0.219974781654616 ]  - [  0.205061152618099,  0.190924765132206, -1.262989960000000 ]- # 5 (O)  - [ -2.033008302802022, -0.663950908550413, -0.297980469315052 ]  - [ -0.522844118593828, -2.167754977197977,  0.076167748345384 ]  - [ -0.267876272618098,  0.082125784867794, -1.262989960000000 ]- # 6 (O)  - [ -2.647965630000000,  0.167798340000000,  0.083027030000000 ]  - [  0.308905130000000, -1.552797650000000, -0.296142530000000 ]  - [  0.062815120000000, -0.273050550000000, -1.262989960000000 ]- # 7 (O)  - [ -1.620170987558937,  0.284492385207633,  0.214953439315052 ]  - [  0.425599171413901, -2.580592292441063,  0.219974781654616 ]  - [  0.205061152618099,  0.190924765132206, -1.262989960000000 ]- # 8 (O)  - [ -2.033008302802022, -0.663950908550413, -0.297980469315052 ]  - [ -0.522844118593828, -2.167754977197977,  0.076167748345384 ]  - [ -0.267876272618098,  0.082125784867794, -1.262989960000000 ]- # 9 (Sr)  - [  2.455800550000000,  0.026336560000000, -0.000000000000000 ]  - [ -0.026336570000000,  2.455800550000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.971819240000000 ]- # 10 (Sn)  - [  4.335543600000000, -0.289233130000000,  0.000000000000000 ]  - [  0.289233130000000,  4.335543600000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  3.496963490000000 ]dielectric_constant:  - [  3.407129200000000,  0.000004570000000,  0.000000000000000 ]  - [ -0.000004580000000,  3.407129210000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.903806340000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000403496,  0.0000000000000000 ]  forces:  - [  -0.4679928100000000, -0.0036734000000000,  0.0005913400000000 ]  - [   0.0119277500000000,  0.0035871800000000,  0.0001168300000000 ]  - [   0.0061990200000000, -0.0068446500000000, -0.0005073400000000 ]  - [   0.0000263500000000,  0.0032683300000000,  0.0004019700000000 ]  - [  -0.0013342000000000,  0.0096738900000000, -0.0044298200000000 ]  - [   0.0061735800000000, -0.0053761400000000,  0.0010430700000000 ]  - [   0.0038183200000000,  0.0000069700000000, -0.0000022100000000 ]  - [  -0.0105881100000000, -0.0043307800000000,  0.0033959700000000 ]  - [   0.0000872500000000, -0.0003222500000000, -0.0003252300000000 ]  - [  -0.0000308900000000,  0.0002454600000000,  0.0003098600000000 ]  - [  -0.0004642900000000, -0.0001414600000000,  0.0000251300000000 ]  - [   0.0004722000000000,  0.0002776700000000,  0.0000035600000000 ]  - [  -0.0002270300000000,  0.0000006800000000, -0.0000044600000000 ]  - [   0.0002312300000000,  0.0000303800000000, -0.0000112200000000 ]  - [   0.0000230400000000, -0.0001490800000000, -0.0000019800000000 ]  - [  -0.0000276200000000,  0.0001211900000000,  0.0000030600000000 ]  - [  -0.0000283800000000,  0.0003887600000000,  0.0002126200000000 ]  - [   0.0000877300000000, -0.0001808300000000, -0.0002267200000000 ]  - [   0.0004680800000000, -0.0002803600000000,  0.0000005500000000 ]  - [  -0.0004634600000000,  0.0000012300000000,  0.0000156000000000 ]  - [   0.0010813600000000, -0.0021871700000000,  0.0020310400000000 ]  - [   0.0023651000000000,  0.0014512900000000, -0.0011733700000000 ]  - [  -0.0014265600000000,  0.0007442000000000, -0.0008634600000000 ]  - [   0.0017384000000000, -0.0000032300000000, -0.0000038200000000 ]  - [   0.2272177900000000, -0.0219360100000000,  0.0097352200000000 ]  - [  -0.0123596200000000,  0.0005054100000000,  0.0002487700000000 ]  - [  -0.0054700700000000,  0.0059796900000000,  0.0011738200000000 ]  - [   0.0015090600000000, -0.0025303300000000, -0.0005451300000000 ]  - [   0.0770442600000000, -0.0673913200000000, -0.0082766000000000 ]  - [  -0.0049081500000000, -0.0014506700000000,  0.0008908000000000 ]  - [  -0.0029660200000000,  0.0142549800000000, -0.0011858500000000 ]  - [  -0.0022719300000000, -0.0036446900000000,  0.0003830200000000 ]  - [   0.0099597400000000,  0.0086158500000000,  0.0063609100000000 ]  - [  -0.0030515400000000, -0.0011241200000000, -0.0006798100000000 ]  - [  -0.0015834900000000,  0.0028421900000000, -0.0030627200000000 ]  - [  -0.0015024500000000, -0.0036875500000000, -0.0003606300000000 ]  - [  -0.0027842200000000,  0.0015300600000000,  0.0009154500000000 ]  - [   0.0047399200000000, -0.0037902400000000, -0.0058546700000000 ]  - [   0.0069619900000000, -0.0057725600000000,  0.0002147000000000 ]  - [  -0.0048338300000000,  0.0015017900000000,  0.0006283700000000 ]  - [  -0.0040882800000000, -0.0059095900000000,  0.0088584100000000 ]  - [  -0.0039147200000000,  0.0040964300000000, -0.0067009600000000 ]  - [  -0.0005259800000000,  0.0000557000000000, -0.0003474200000000 ]  - [   0.0014125700000000,  0.0018749200000000, -0.0003819000000000 ]  - [   0.1211287400000000,  0.0958881800000000, -0.0020057300000000 ]  - [  -0.0121508100000000, -0.0015830300000000, -0.0014712800000000 ]  - [  -0.0005825300000000,  0.0035795100000000, -0.0002379400000000 ]  - [   0.0044190100000000, -0.0006703700000000,  0.0010214100000000 ]  - [  -0.0002494000000000,  0.0002161200000000,  0.0002994300000000 ]  - [   0.0002806300000000,  0.0000057300000000, -0.0002101600000000 ]  - [   0.0002033500000000, -0.0001696000000000,  0.0001643300000000 ]  - [  -0.0002814600000000,  0.0000969500000000, -0.0001640300000000 ]  - [   0.0001733700000000,  0.0000068800000000,  0.0005208800000000 ]  - [  -0.0003445300000000, -0.0001090300000000, -0.0003166200000000 ]  - [   0.0000260000000000,  0.0000883700000000, -0.0000880700000000 ]  - [  -0.0000088700000000, -0.0001412400000000, -0.0000128900000000 ]  - [   0.0000913700000000,  0.0000099900000000, -0.0000046000000000 ]  - [  -0.0001719700000000, -0.0000196600000000, -0.0000670800000000 ]  - [  -0.0000458600000000,  0.0001203700000000, -0.0000135900000000 ]  - [  -0.0000322000000000, -0.0000531200000000, -0.0000539700000000 ]  - [   0.0001427300000000, -0.0000535000000000, -0.0000738200000000 ]  - [  -0.0001391100000000, -0.0000438000000000,  0.0000152100000000 ]  - [   0.0000003400000000,  0.0000186900000000, -0.0000233700000000 ]  - [   0.0000295800000000, -0.0000806000000000, -0.0000516000000000 ]  - [   0.0001536000000000,  0.0000196400000000, -0.0000242600000000 ]  - [  -0.0000864600000000,  0.0000347600000000, -0.0000372700000000 ]  - [   0.0000170400000000,  0.0001225700000000, -0.0000636300000000 ]  - [   0.0000458100000000, -0.0000721900000000, -0.0000116900000000 ]  - [   0.0000980400000000,  0.0002895000000000,  0.0002568900000000 ]  - [  -0.0001043600000000, -0.0001298800000000, -0.0001059000000000 ]  - [   0.0003435400000000,  0.0000553200000000, -0.0002063400000000 ]  - [  -0.0002325400000000, -0.0002990600000000,  0.0002817800000000 ]  - [   0.0002076200000000,  0.0002250900000000,  0.0003504500000000 ]  - [  -0.0002220700000000, -0.0001755000000000, -0.0002343300000000 ]  - [   0.0002772500000000,  0.0002448900000000, -0.0002172600000000 ]  - [  -0.0003867900000000,  0.0000474400000000,  0.0003218700000000 ]  - [   0.0005342500000000, -0.0002412700000000,  0.0001182200000000 ]  - [  -0.0004629800000000,  0.0003474100000000, -0.0002122000000000 ]  - [  -0.0001244900000000,  0.0000616700000000,  0.0002025800000000 ]  - [   0.0001055800000000, -0.0002955000000000,  0.0000005400000000 ]  - [  -0.0016189200000000,  0.0006203700000000, -0.0024406000000000 ]  - [   0.0000337100000000, -0.0005352300000000,  0.0037188200000000 ]  - [   0.0001445500000000, -0.0002745000000000,  0.0000467900000000 ]  - [  -0.0000710200000000, -0.0008412400000000,  0.0009905400000000 ]  - [   0.0018019100000000,  0.0011083300000000, -0.0034309400000000 ]  - [  -0.0018223100000000,  0.0000530500000000,  0.0003954000000000 ]  - [   0.0007618700000000,  0.0006457700000000,  0.0011329700000000 ]  - [  -0.0014214900000000, -0.0018282500000000, -0.0016745400000000 ]  - [  -0.0004747400000000,  0.0017466000000000, -0.0005552300000000 ]  - [  -0.0003325300000000, -0.0012722500000000,  0.0011944700000000 ]  - [   0.0024154100000000, -0.0010940600000000, -0.0003995200000000 ]  - [  -0.0015301400000000, -0.0000134400000000,  0.0005789800000000 ]  - [   0.0000796400000000, -0.0003337000000000, -0.0003599800000000 ]  - [  -0.0001634700000000,  0.0000823200000000,  0.0003253800000000 ]  - [  -0.0000527000000000,  0.0002213000000000, -0.0000016500000000 ]  - [   0.0001451000000000, -0.0001822700000000,  0.0001409800000000 ]  - [   0.0071292500000000,  0.0134835300000000,  0.0113023800000000 ]  - [   0.0095069300000000, -0.0070959700000000, -0.0080722200000000 ]  - [   0.0028051700000000, -0.0017989600000000,  0.0000042100000000 ]  - [  -0.0094825000000000,  0.0011842600000000, -0.0032997200000000 ]  - [  -0.0040961500000000,  0.0007059900000000, -0.0000072500000000 ]  - [   0.0031141900000000, -0.0000103500000000, -0.0006850100000000 ]  - [   0.0004176900000000, -0.0018074400000000,  0.0002775600000000 ]  - [   0.0002106400000000,  0.0014256200000000,  0.0004099400000000 ]  - [  -0.0000054100000000, -0.0000966800000000,  0.0001998400000000 ]  - [   0.0000102400000000,  0.0000660900000000, -0.0001741000000000 ]  - [  -0.0001386100000000, -0.0000024400000000, -0.0000308400000000 ]  - [   0.0001368300000000,  0.0000302000000000, -0.0000024500000000 ]  - [   0.0286690900000000, -0.0312269000000000, -0.0258989100000000 ]  - [   0.0298308700000000,  0.0144819100000000,  0.0158982700000000 ]  - [  -0.0102323000000000, -0.0076528200000000,  0.0101491100000000 ]  - [   0.0023599800000000,  0.0018650700000000,  0.0000017200000000 ]  - [  -0.0000501300000000,  0.0003155800000000, -0.0004074000000000 ]  - [   0.0000522200000000, -0.0001359300000000,  0.0004277100000000 ]  - [   0.0003444800000000, -0.0001923100000000, -0.0000007800000000 ]  - [  -0.0003888200000000, -0.0000003100000000, -0.0000217700000000 ]  - [  -0.0039897900000000,  0.0005378900000000,  0.0000050500000000 ]  - [   0.0028157600000000,  0.0001167400000000,  0.0005235400000000 ]  - [  -0.0000788800000000, -0.0016853900000000, -0.0000432000000000 ]  - [  -0.0001880700000000,  0.0017202700000000, -0.0004783000000000 ]- atom:    1  displacement:    [  -0.0100000000000000, -0.0000000000403496,  0.0000000000000000 ]  forces:  - [   0.4845096800000000, -0.0036720800000000,  0.0006112400000000 ]  - [  -0.0119068700000000, -0.0035744400000000, -0.0001093100000000 ]  - [  -0.0062642800000000,  0.0068848700000000,  0.0005168000000000 ]  - [  -0.0000284000000000, -0.0032948000000000, -0.0003952900000000 ]  - [   0.0013428300000000, -0.0097139000000000,  0.0044546400000000 ]  - [  -0.0061878700000000,  0.0053260400000000, -0.0010320000000000 ]  - [  -0.0038268000000000,  0.0000053400000000, -0.0000031900000000 ]  - [   0.0106306200000000,  0.0043493700000000, -0.0034145500000000 ]  - [  -0.0000859500000000,  0.0003226500000000,  0.0003332300000000 ]  - [   0.0000308300000000, -0.0002465500000000, -0.0003027800000000 ]  - [   0.0004659700000000,  0.0001375300000000, -0.0000180500000000 ]  - [  -0.0004719900000000, -0.0002826200000000,  0.0000041600000000 ]  - [   0.0002264800000000, -0.0000000700000000, -0.0000039200000000 ]  - [  -0.0002364400000000, -0.0000298600000000,  0.0000036300000000 ]  - [  -0.0000246400000000,  0.0001527000000000, -0.0000054400000000 ]  - [   0.0000290400000000, -0.0001217600000000, -0.0000110700000000 ]  - [   0.0000314200000000, -0.0003894600000000, -0.0002112500000000 ]  - [  -0.0000874600000000,  0.0001788200000000,  0.0002292200000000 ]  - [  -0.0004739900000000,  0.0002825500000000,  0.0000013000000000 ]  - [   0.0004649400000000, -0.0000037700000000, -0.0000141100000000 ]  - [  -0.0010817700000000,  0.0021974100000000, -0.0020408200000000 ]  - [  -0.0023658000000000, -0.0014501200000000,  0.0011678900000000 ]  - [   0.0014353600000000, -0.0007394300000000,  0.0008654900000000 ]  - [  -0.0017451000000000, -0.0000028400000000, -0.0000041000000000 ]  - [  -0.2463132900000000,  0.0250021700000000, -0.0105396700000000 ]  - [   0.0122527800000000, -0.0004271900000000, -0.0001909600000000 ]  - [   0.0054557200000000, -0.0059587600000000, -0.0011157100000000 ]  - [  -0.0015848800000000,  0.0026429000000000,  0.0006180700000000 ]  - [  -0.0773903000000000,  0.0656888500000000,  0.0082175800000000 ]  - [   0.0048673700000000,  0.0013489400000000, -0.0008251800000000 ]  - 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