# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4bdc8948-6f35-4ecb-8613-1a3e93fda000/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 MgSn(BO3)2 / R-3 (148) / materials id 11715](https://mdr.nims.go.jp/datasets/0135db0e-ff2c-4874-8671-5e02b030c4c2)

## 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:  - [     2.366214140000002,     1.366134386666665,     4.970334206666661 ] # a  - [    -2.366214149999998,     1.366134356666665,     4.970334206666661 ] # b  - [     0.000000010000002,    -2.732268743333334,     4.970334206666661 ] # c  points:  - symbol: B  # 1    coordinates: [  0.752202520000000,  0.752202510000000,  0.752202520000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.247797480000000,  0.247797480000001,  0.247797480000000 ]    mass: 10.811000  - symbol: O  # 3    coordinates: [  0.044213860000000,  0.750270150000000,  0.459915540000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.459915540000000,  0.044213860000000,  0.750270150000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.249729850000000,  0.540084460000001,  0.955786130000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.955786130000000,  0.249729850000001,  0.540084460000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.540084460000000,  0.955786130000001,  0.249729850000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.750270150000000,  0.459915540000000,  0.044213860000000 ]    mass: 15.999400  - symbol: Mg # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Sn # 10    coordinates: [  0.500000000000000,  0.500000010000001,  0.500000000000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.211308008291033,     0.121998736859154,     0.067064571409753 ] # a*  - [    -0.211308009837791,     0.121998735312395,     0.067064571409753 ] # b*  - [     0.000000001546759,    -0.243997472171548,     0.067064571409753 ] # c*unit_cell:  lattice:  - [     4.732428290000000,     0.000000030000000,     0.000000000000000 ] # a  - [    -2.366214160000000,     4.098403100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.911002620000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.085535850000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.247797480000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.418869180000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.581130820000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.752202520000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.914464150000000 ]    mass: 10.811000    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.959414010000000,  0.624884310000000,  0.084799850000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.375115690000000,  0.334529700000000,  0.084799850000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.001196370000000,  0.292747350000000,  0.248533480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.707252650000000,  0.708449020000000,  0.248533480000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.291550980000000,  0.998803630000000,  0.248533480000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.665470300000000,  0.040585990000000,  0.084799850000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.626080680000000,  0.958217640000000,  0.418133190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 14    coordinates: [  0.041782360000000,  0.667863040000000,  0.418133190000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 15    coordinates: [  0.667863040000000,  0.626080680000000,  0.581866810000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.373919320000000,  0.041782360000000,  0.581866810000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.958217640000000,  0.332136960000000,  0.581866810000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 18    coordinates: [  0.332136960000000,  0.373919320000000,  0.418133190000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 19    coordinates: [  0.292747350000000,  0.291550980000000,  0.751466520000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.708449020000000,  0.001196370000000,  0.751466520000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.334529700000000,  0.959414010000000,  0.915200150000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.040585990000000,  0.375115690000000,  0.915200150000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.624884310000000,  0.665470300000000,  0.915200150000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.998803630000000,  0.707252650000000,  0.751466520000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Mg # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 24.305000    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:  - [     9.464856579999999,     0.000000060000000,     0.000000000000000 ] # a  - [    -4.732428320000000,     8.196806199999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.911002620000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.333333335000000,  0.166666665000000,  0.085535850000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.833333335000000,  0.166666665000000,  0.085535850000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.333333335000000,  0.666666665000000,  0.085535850000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.833333335000000,  0.666666665000000,  0.085535850000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.247797480000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.247797480000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.247797480000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.247797480000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 9    coordinates: [  0.166666665000000,  0.333333335000000,  0.418869180000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.666666665000000,  0.333333335000000,  0.418869180000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 11    coordinates: [  0.166666665000000,  0.833333335000000,  0.418869180000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 12    coordinates: [  0.666666665000000,  0.833333335000000,  0.418869180000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 13    coordinates: [  0.333333335000000,  0.166666665000000,  0.581130820000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 14    coordinates: [  0.833333335000000,  0.166666665000000,  0.581130820000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 15    coordinates: [  0.333333335000000,  0.666666665000000,  0.581130820000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 16    coordinates: [  0.833333335000000,  0.666666665000000,  0.581130820000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.752202520000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.752202520000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.752202520000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.752202520000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.914464150000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.914464150000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.914464150000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.914464150000000 ]    mass: 10.811000    reduced_to: 5  - symbol: O  # 25    coordinates: [  0.479707005000000,  0.312442155000000,  0.084799850000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.979707005000000,  0.312442155000000,  0.084799850000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.479707005000000,  0.812442155000000,  0.084799850000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.979707005000000,  0.812442155000000,  0.084799850000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.187557845000000,  0.167264850000000,  0.084799850000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.687557845000000,  0.167264850000000,  0.084799850000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.187557845000000,  0.667264850000000,  0.084799850000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.687557845000000,  0.667264850000000,  0.084799850000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.000598185000000,  0.146373675000000,  0.248533480000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.500598185000000,  0.146373675000000,  0.248533480000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.000598185000000,  0.646373675000000,  0.248533480000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.500598185000000,  0.646373675000000,  0.248533480000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.353626325000000,  0.354224510000000,  0.248533480000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.853626325000000,  0.354224510000000,  0.248533480000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.353626325000000,  0.854224510000000,  0.248533480000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.853626325000000,  0.854224510000000,  0.248533480000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.145775490000000,  0.499401815000000,  0.248533480000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.645775490000000,  0.499401815000000,  0.248533480000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.145775490000000,  0.999401815000000,  0.248533480000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.645775490000000,  0.999401815000000,  0.248533480000000 ]    mass: 15.999400    reduced_to: 41  - 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symbol: O  # 53    coordinates: [  0.020891180000000,  0.333931520000000,  0.418133190000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.520891180000000,  0.333931520000000,  0.418133190000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 55    coordinates: [  0.020891180000000,  0.833931520000000,  0.418133190000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 56    coordinates: [  0.520891180000000,  0.833931520000000,  0.418133190000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 57    coordinates: [  0.333931520000000,  0.313040340000000,  0.581866810000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.833931520000000,  0.313040340000000,  0.581866810000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.333931520000000,  0.813040340000000,  0.581866810000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 60    coordinates: [  0.833931520000000,  0.813040340000000,  0.581866810000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 61    coordinates: [  0.186959660000000,  0.020891180000000,  0.581866810000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.686959660000000,  0.020891180000000,  0.581866810000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.186959660000000,  0.520891180000000,  0.581866810000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 64    coordinates: [  0.686959660000000,  0.520891180000000,  0.581866810000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 65    coordinates: [  0.479108820000000,  0.166068480000000,  0.581866810000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.979108820000000,  0.166068480000000,  0.581866810000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.479108820000000,  0.666068480000000,  0.581866810000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 68    coordinates: [  0.979108820000000,  0.666068480000000,  0.581866810000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 69    coordinates: [  0.166068480000000,  0.186959660000000,  0.418133190000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.666068480000000,  0.186959660000000,  0.418133190000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.166068480000000,  0.686959660000000,  0.418133190000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 72    coordinates: [  0.666068480000000,  0.686959660000000,  0.418133190000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 73    coordinates: [  0.146373675000000,  0.145775490000000,  0.751466520000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 74    coordinates: [  0.646373675000000,  0.145775490000000,  0.751466520000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 75    coordinates: [  0.146373675000000,  0.645775490000000,  0.751466520000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 76    coordinates: [  0.646373675000000,  0.645775490000000,  0.751466520000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 77    coordinates: [  0.354224510000000,  0.000598185000000,  0.751466520000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 78    coordinates: [  0.854224510000000,  0.000598185000000,  0.751466520000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 79    coordinates: [  0.354224510000000,  0.500598185000000,  0.751466520000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 80    coordinates: [  0.854224510000000,  0.500598185000000,  0.751466520000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 81    coordinates: [  0.167264850000000,  0.479707005000000,  0.915200150000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 82    coordinates: [  0.667264850000000,  0.479707005000000,  0.915200150000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 83    coordinates: [  0.167264850000000,  0.979707005000000,  0.915200150000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 84    coordinates: [  0.667264850000000,  0.979707005000000,  0.915200150000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 85    coordinates: [  0.020292995000000,  0.187557845000000,  0.915200150000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 86    coordinates: [  0.520292995000000,  0.187557845000000,  0.915200150000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 87    coordinates: [  0.020292995000000,  0.687557845000000,  0.915200150000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 88    coordinates: [  0.520292995000000,  0.687557845000000,  0.915200150000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 89    coordinates: [  0.312442155000000,  0.332735150000000,  0.915200150000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 90    coordinates: [  0.812442155000000,  0.332735150000000,  0.915200150000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 91    coordinates: [  0.312442155000000,  0.832735150000000,  0.915200150000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 92    coordinates: [  0.812442155000000,  0.832735150000000,  0.915200150000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 93    coordinates: [  0.499401815000000,  0.353626325000000,  0.751466520000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 94    coordinates: [  0.999401815000000,  0.353626325000000,  0.751466520000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 95    coordinates: [  0.499401815000000,  0.853626325000000,  0.751466520000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 96    coordinates: [  0.999401815000000,  0.853626325000000,  0.751466520000000 ]    mass: 15.999400    reduced_to: 45  - symbol: Mg # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 98    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 101    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 102    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 103    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 104    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 105    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 106    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 107    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 24.305000    reduced_to: 97  - symbol: Mg # 108    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 24.305000    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)  - [  2.820526980000000,  0.445333490000000, -0.000000000000000 ]  - [ -0.445333490000000,  2.820526980000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  0.881198870000000 ]- # 2 (B)  - [  2.820526980000000,  0.445333490000000, -0.000000000000000 ]  - [ -0.445333490000000,  2.820526980000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  0.881198870000000 ]- # 3 (O)  - [ -1.906012690000000, -0.597426050000000, -0.289187080000000 ]  - [ -0.423362880000000, -2.154027570000000,  0.024631390000000 ]  - [ -0.221470200000000,  0.017654700000000, -1.304887560000000 ]- # 4 (O)  - [ -2.534038423096083,  0.060772051579656,  0.123262131230299 ]  - [  0.234835226784833, -1.526001836903916, -0.262759053019123 ]  - [  0.095445680768556, -0.200626169154117, -1.304887560000000 ]- # 5 (O)  - [ -1.650009277603461,  0.275559240648449,  0.165924948769701 ]  - [  0.449622411716903, -2.410030982396538,  0.238127663019123 ]  - [  0.126024519231445,  0.182971469154116, -1.304887560000000 ]- # 6 (O)  - [ -1.906012690000000, -0.597426050000000, -0.289187080000000 ]  - [ -0.423362880000000, -2.154027570000000,  0.024631390000000 ]  - [ -0.221470200000000,  0.017654700000000, -1.304887560000000 ]- # 7 (O)  - [ -2.534038423096083,  0.060772051579656,  0.123262131230299 ]  - [  0.234835226784833, -1.526001836903916, -0.262759053019123 ]  - [  0.095445680768556, -0.200626169154117, -1.304887560000000 ]- # 8 (O)  - [ -1.650009277603461,  0.275559240648449,  0.165924948769701 ]  - [  0.449622411716903, -2.410030982396538,  0.238127663019123 ]  - [  0.126024519231445,  0.182971469154116, -1.304887560000000 ]- # 9 (Mg)  - [  2.236404290000000, -0.004032150000000,  0.000000000000000 ]  - [  0.004032150000000,  2.236404280000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.452853880000000 ]- # 10 (Sn)  - [  4.302662550000000, -0.364445320000000, -0.000000000000000 ]  - [  0.364445320000000,  4.302662540000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.614073750000000 ]dielectric_constant:  - [  3.587837900000000, -0.000000740000000,  0.000000000000000 ]  - [  0.000000740000000,  3.587837890000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.057187550000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000633924,  0.0000000000000000 ]  forces:  - [  -0.4803721000000000, -0.0003061800000000,  0.0000234300000000 ]  - [   0.0121021000000000,  0.0035434400000000,  0.0000878200000000 ]  - [   0.0080137900000000, -0.0058416800000000, -0.0005434600000000 ]  - [   0.0019126300000000,  0.0023166300000000,  0.0005062700000000 ]  - [  -0.0015105900000000,  0.0085068900000000, -0.0053698800000000 ]  - [   0.0071735900000000, -0.0035303600000000,  0.0020018800000000 ]  - [   0.0027802900000000, -0.0000007600000000, -0.0000173700000000 ]  - [  -0.0075640200000000, -0.0050209000000000,  0.0033200600000000 ]  - [   0.0001606800000000, -0.0005658500000000, -0.0006489600000000 ]  - [  -0.0001646700000000,  0.0005501000000000,  0.0006309300000000 ]  - [  -0.0009673700000000, -0.0002899300000000,  0.0000715600000000 ]  - [   0.0009077300000000,  0.0005562800000000,  0.0000182500000000 ]  - [  -0.0004074100000000, -0.0000042000000000, -0.0000187900000000 ]  - [   0.0004262000000000,  0.0000616900000000, -0.0000145300000000 ]  - [   0.0000428000000000, -0.0002921900000000, -0.0000044600000000 ]  - [  -0.0000715000000000,  0.0002168900000000, -0.0000366900000000 ]  - [  -0.0001637100000000,  0.0007625400000000,  0.0003175500000000 ]  - [   0.0001590400000000, -0.0003543400000000, -0.0004217400000000 ]  - [   0.0009064900000000, -0.0005468800000000,  0.0000157700000000 ]  - [  -0.0009694900000000, -0.0000737100000000,  0.0001522000000000 ]  - [   0.0022143300000000, -0.0046700600000000,  0.0049285000000000 ]  - [   0.0048653100000000,  0.0031522200000000, -0.0022837900000000 ]  - [  -0.0032268800000000,  0.0015277700000000, -0.0026852100000000 ]  - [   0.0005575700000000, -0.0000089400000000, -0.0000165100000000 ]  - [   0.0987440000000000,  0.0861268800000000,  0.0023221500000000 ]  - [  -0.0108891200000000, -0.0001793000000000, -0.0018814100000000 ]  - [  -0.0016671600000000,  0.0032899000000000, -0.0000342900000000 ]  - [   0.0041504000000000, -0.0036563600000000,  0.0013718000000000 ]  - [   0.2335843000000000,  0.0052745900000000,  0.0074133900000000 ]  - [  -0.0124357100000000, -0.0003860800000000,  0.0002449200000000 ]  - [  -0.0046274400000000,  0.0073061700000000,  0.0017953500000000 ]  - [   0.0003046600000000, -0.0037064800000000, -0.0009515500000000 ]  - [  -0.0041146000000000, -0.0044556000000000,  0.0083774600000000 ]  - [  -0.0031684600000000,  0.0026030600000000, -0.0065185700000000 ]  - [  -0.0001767700000000,  0.0000108600000000, -0.0003654200000000 ]  - [   0.0007160100000000,  0.0021914300000000, -0.0004220900000000 ]  - [   0.0090243000000000,  0.0077232000000000,  0.0048804300000000 ]  - [  -0.0028594000000000, -0.0008486600000000, -0.0006072100000000 ]  - [  -0.0025927300000000,  0.0029260500000000, -0.0043249500000000 ]  - [  -0.0013169800000000, -0.0035186300000000, -0.0003257600000000 ]  - [  -0.0018857100000000,  0.0014397400000000,  0.0006269200000000 ]  - [   0.0033894100000000, -0.0025067600000000, -0.0043365900000000 ]  - [   0.0077245800000000, -0.0058485700000000,  0.0012884400000000 ]  - [  -0.0048722400000000,  0.0006391000000000,  0.0004036100000000 ]  - [   0.1025570400000000, -0.0832752600000000, -0.0094729300000000 ]  - [  -0.0069449200000000, -0.0024407000000000,  0.0013683300000000 ]  - [  -0.0014197800000000,  0.0117759700000000, -0.0012600200000000 ]  - [  -0.0014026300000000, -0.0022996800000000,  0.0004443800000000 ]  - [   0.0002890500000000,  0.0004231100000000,  0.0005177000000000 ]  - [  -0.0000088500000000, -0.0001136000000000, -0.0001000200000000 ]  - [   0.0008939800000000,  0.0004009000000000, -0.0003849000000000 ]  - [  -0.0004535400000000, -0.0006820500000000,  0.0006801500000000 ]  - [  -0.0006267800000000,  0.0005843200000000,  0.0006730800000000 ]  - [   0.0006189900000000, -0.0001310300000000, -0.0001980700000000 ]  - [   0.0002993100000000, -0.0000800900000000,  0.0005473900000000 ]  - [  -0.0007627900000000,  0.0001897200000000, -0.0003384900000000 ]  - [   0.0002887800000000,  0.0001832700000000, -0.0001193700000000 ]  - [  -0.0001586900000000,  0.0001856400000000, -0.0001479800000000 ]  - [   0.0000324700000000,  0.0003439200000000, -0.0001755800000000 ]  - [   0.0001041000000000,  0.0000054300000000, -0.0001192400000000 ]  - [   0.0000487700000000, -0.0000495300000000, -0.0001115600000000 ]  - [  -0.0004411800000000, -0.0000861900000000, -0.0001827300000000 ]  - [  -0.0001978700000000,  0.0001699100000000, -0.0001122500000000 ]  - [  -0.0001856900000000, -0.0001350000000000, -0.0001546000000000 ]  - [   0.0003410200000000, -0.0001789900000000, -0.0001906400000000 ]  - [  -0.0001211100000000, -0.0001620900000000, -0.0000901000000000 ]  - [   0.0001259300000000, -0.0000211000000000, -0.0001173500000000 ]  - [   0.0001826900000000, -0.0002430900000000, -0.0001614400000000 ]  - [   0.0000890300000000, -0.0001748800000000,  0.0010053500000000 ]  - [  -0.0003496500000000, -0.0003886400000000, -0.0006432400000000 ]  - [   0.0000795500000000,  0.0002191000000000, -0.0001481900000000 ]  - [  -0.0000642500000000, -0.0005244800000000,  0.0000819600000000 ]  - [   0.0002894200000000, -0.0004356000000000, -0.0005569300000000 ]  - [  -0.0002109600000000,  0.0001979900000000,  0.0006596900000000 ]  - [   0.0001154300000000,  0.0004866500000000,  0.0001685900000000 ]  - [   0.0005072400000000, -0.0001542400000000,  0.0004244700000000 ]  - [   0.0002744600000000,  0.0004319900000000,  0.0005821600000000 ]  - [  -0.0003696100000000, -0.0003370400000000, -0.0003833200000000 ]  - [   0.0003186600000000,  0.0004919200000000, -0.0004523400000000 ]  - [  -0.0007792300000000,  0.0002124400000000,  0.0005986700000000 ]  - [  -0.0008637200000000,  0.0027679300000000, -0.0008092700000000 ]  - [  -0.0008633400000000, -0.0023659800000000,  0.0024797500000000 ]  - [   0.0046879800000000, -0.0033317400000000, -0.0015520200000000 ]  - [  -0.0013346500000000,  0.0002864100000000,  0.0002551600000000 ]  - [  -0.0039723700000000,  0.0006942100000000, -0.0052403900000000 ]  - [  -0.0009465900000000, -0.0015794900000000,  0.0060161400000000 ]  - [  -0.0001150800000000, -0.0008649700000000,  0.0003394500000000 ]  - [   0.0001128500000000,  0.0002851000000000,  0.0000206000000000 ]  - [   0.0037514300000000,  0.0020162000000000, -0.0048255400000000 ]  - [  -0.0032830500000000, -0.0001148400000000,  0.0000860400000000 ]  - [   0.0005916800000000,  0.0014409600000000,  0.0023677200000000 ]  - [  -0.0002568000000000, -0.0013809500000000, -0.0006575400000000 ]  - [   0.0008193000000000, -0.0005398900000000,  0.0003171700000000 ]  - [  -0.0007857100000000,  0.0005764100000000, -0.0004273900000000 ]  - [  -0.0003041900000000, -0.0000326100000000,  0.0002982200000000 ]  - [   0.0000918700000000, -0.0006628800000000,  0.0001345500000000 ]  - [   0.0107076100000000,  0.0165166200000000,  0.0120864600000000 ]  - [   0.0121826200000000, -0.0075279800000000, -0.0075044900000000 ]  - [   0.0019614600000000, -0.0024330500000000,  0.0000024000000000 ]  - [  -0.0093467700000000,  0.0033283100000000, -0.0046844800000000 ]  - [  -0.0041023700000000,  0.0009697500000000, -0.0000958300000000 ]  - [   0.0033464000000000, -0.0001816100000000, -0.0009911700000000 ]  - [   0.0004130600000000, -0.0021214300000000,  0.0005611900000000 ]  - [   0.0001957500000000,  0.0013860800000000,  0.0001645000000000 ]  - [  -0.0000127500000000, -0.0001522000000000,  0.0003935900000000 ]  - [  -0.0000070400000000,  0.0000853000000000, -0.0001755400000000 ]  - [  -0.0002141700000000, -0.0000302100000000,  0.0000438600000000 ]  - [   0.0002263500000000,  0.0001256000000000,  0.0000884300000000 ]  - [   0.0271997800000000, -0.0357560400000000, -0.0276657500000000 ]  - [   0.0287442600000000,  0.0159843000000000,  0.0160671500000000 ]  - [  -0.0167404200000000, -0.0088026000000000,  0.0117861800000000 ]  - [   0.0029497100000000,  0.0024163300000000, -0.0000011300000000 ]  - [  -0.0000877800000000,  0.0004792400000000, -0.0007010800000000 ]  - [   0.0001085000000000, -0.0001985400000000,  0.0008069900000000 ]  - [   0.0005117300000000, -0.0003345900000000, -0.0000012000000000 ]  - [  -0.0005722700000000, -0.0000278100000000, -0.0001132400000000 ]  - [  -0.0067550600000000,  0.0007460500000000,  0.0000175600000000 ]  - [   0.0044574800000000,  0.0000808700000000,  0.0011349500000000 ]  - [   0.0004730100000000, -0.0024902800000000,  0.0000778400000000 ]  - [   0.0002368100000000,  0.0022419800000000, -0.0011999000000000 ]- atom:    1  displacement:    [  -0.0100000000000000, -0.0000000000633924,  0.0000000000000000 ]  forces:  - [   0.4984571200000000, -0.0003068700000000,  0.0000276400000000 ]  - [  -0.0120682300000000, -0.0035258000000000, -0.0000557400000000 ]  - [  -0.0080775500000000,  0.0058915400000000,  0.0005798500000000 ]  - [  -0.0019342600000000, -0.0023474400000000, -0.0004733700000000 ]  - [   0.0015055000000000, -0.0085460400000000,  0.0053561500000000 ]  - [  -0.0071984500000000,  0.0034834700000000, -0.0020247600000000 ]  - [  -0.0027921800000000, -0.0000009300000000, -0.0000172700000000 ]  - [   0.0076000300000000,  0.0050181400000000, -0.0033796800000000 ]  - [  -0.0001513000000000,  0.0005777800000000,  0.0006860200000000 ]  - [   0.0001718000000000, -0.0005396000000000, -0.0005962900000000 ]  - [   0.0009793700000000,  0.0002983300000000, -0.0000360800000000 ]  - [  -0.0009015600000000, -0.0005522300000000,  0.0000182400000000 ]  - [   0.0003994600000000, -0.0000043900000000, -0.0000187100000000 ]  - [  -0.0004359200000000, -0.0000705700000000, -0.0000233600000000 ]  - [  -0.0000514300000000,  0.0002837600000000, -0.0000328900000000 ]  - [   0.0000640200000000, -0.0002265500000000,  0.0000000600000000 ]  - [   0.0001730700000000, -0.0007555900000000, -0.0002861300000000 ]  - [  -0.0001533700000000,  0.0003609300000000,  0.0004544800000000 ]  - [  -0.0009029100000000,  0.0005620100000000,  0.0000158000000000 ]  - [   0.0009776600000000,  0.0000863400000000, -0.0001202200000000 ]  - [  -0.0022216600000000,  0.0046847300000000, -0.0049720900000000 ]  - [  -0.0048740100000000, -0.0031405200000000,  0.0022550500000000 ]  - [   0.0032361700000000, -0.0015339800000000,  0.0026762600000000 ]  - [  -0.0005630300000000, -0.0000091200000000, -0.0000165800000000 ]  - [  -0.0972942700000000, -0.0822041200000000, -0.0020829000000000 ]  - [   0.0111870600000000,  0.0002434800000000,  0.0021207800000000 ]  - [   0.0020393200000000, -0.0032381200000000,  0.0002924400000000 ]  - [  -0.0038048200000000,  0.0037873600000000, -0.0011323800000000 ]  - [  -0.2535684300000000, -0.0048375600000000, -0.0073308900000000 ]  - [   0.0121658600000000,  0.0006396400000000, -0.0000095500000000 ]  - 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