# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e5bbe6df-acd8-4457-8ecd-5c3f6e62ac45/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 Ba2NdSbO6 / R-3 (148) / materials id 6122](https://mdr.nims.go.jp/datasets/b8f5e19a-45ef-4647-a3d6-8668aeae9d3b)

## 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:  - [     3.036908490000002,     1.753359989999998,     4.913349606666661 ] # a  - [    -3.036908539999997,     1.753359909999998,     4.913349606666661 ] # b  - [     0.000000050000003,    -3.506719900000002,     4.913349606666661 ] # c  points:  - symbol: O  # 1    coordinates: [  0.690117150000000,  0.270263270000001,  0.774250430000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.270263270000000,  0.774250430000001,  0.690117150000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.774250430000000,  0.690117150000001,  0.270263270000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.309882840000000,  0.729736730000000,  0.225749570000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.225749570000000,  0.309882840000000,  0.729736730000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.729736730000000,  0.225749570000000,  0.309882840000000 ]    mass: 15.999400  - symbol: Sb # 7    coordinates: [  0.500000000000000,  0.500000010000001,  0.500000000000000 ]    mass: 121.760000  - symbol: Ba # 8    coordinates: [  0.748886170000000,  0.748886180000001,  0.748886170000000 ]    mass: 137.327000  - symbol: Ba # 9    coordinates: [  0.251113830000000,  0.251113840000003,  0.251113830000000 ]    mass: 137.327000  - symbol: Nd # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.164641112410255,     0.095055593566338,     0.067842380456919 ] # a*  - [    -0.164641114914265,     0.095055588871320,     0.067842380456919 ] # b*  - [     0.000000002504009,    -0.190111182437658,     0.067842380456919 ] # c*unit_cell:  lattice:  - [     6.073817030000000,     0.000000080000000,     0.000000000000000 ] # a  - [    -3.036908590000000,     5.260079810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.740048820000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.445240200000000,  0.470626520000000,  0.244876950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.025386320000000,  0.554759800000000,  0.244876950000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.529373480000000,  0.974613680000000,  0.244876950000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.221426460000000,  0.862706810000000,  0.088456380000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.137293190000000,  0.358719650000000,  0.088456380000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.641280350000000,  0.778573540000000,  0.088456380000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.111906870000000,  0.803959850000000,  0.578210290000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.692052980000000,  0.888093130000000,  0.578210290000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.196040150000000,  0.307947020000000,  0.578210290000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 10    coordinates: [  0.888093130000000,  0.196040150000000,  0.421789710000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 11    coordinates: [  0.803959850000000,  0.692052980000000,  0.421789710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 12    coordinates: [  0.307947020000000,  0.111906870000000,  0.421789710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.778573540000000,  0.137293190000000,  0.911543620000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.358719650000000,  0.221426460000000,  0.911543620000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.862706810000000,  0.641280350000000,  0.911543620000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.554759800000000,  0.529373480000000,  0.755123050000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.470626520000000,  0.025386320000000,  0.755123050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.974613680000000,  0.445240200000000,  0.755123050000000 ]    mass: 15.999400    reduced_to: 6  - symbol: Sb # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Ba # 22    coordinates: [  0.333333330000000,  0.666666670000000,  0.415552840000000 ]    mass: 137.327000    reduced_to: 22  - symbol: Ba # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.917780500000000 ]    mass: 137.327000    reduced_to: 23  - symbol: Ba # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.748886170000000 ]    mass: 137.327000    reduced_to: 22  - symbol: Ba # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.251113830000000 ]    mass: 137.327000    reduced_to: 23  - symbol: Ba # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.082219500000000 ]    mass: 137.327000    reduced_to: 22  - symbol: Ba # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.584447160000000 ]    mass: 137.327000    reduced_to: 23  - symbol: Nd # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 144.242000    reduced_to: 28  - symbol: Nd # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 144.242000    reduced_to: 28supercell:  lattice:  - [    12.147634060000000,     0.000000160000000,     0.000000000000000 ] # a  - [    -6.073817180000000,    10.520159619999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.740048820000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.222620100000000,  0.235313260000000,  0.244876950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.722620100000000,  0.235313260000000,  0.244876950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.222620100000000,  0.735313260000000,  0.244876950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.722620100000000,  0.735313260000000,  0.244876950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.012693160000000,  0.277379900000000,  0.244876950000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.512693160000000,  0.277379900000000,  0.244876950000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.012693160000000,  0.777379900000000,  0.244876950000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.512693160000000,  0.777379900000000,  0.244876950000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.264686740000000,  0.487306840000000,  0.244876950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.764686740000000,  0.487306840000000,  0.244876950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.264686740000000,  0.987306840000000,  0.244876950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.764686740000000,  0.987306840000000,  0.244876950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.110713230000000,  0.431353405000000,  0.088456380000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.610713230000000,  0.431353405000000,  0.088456380000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.110713230000000,  0.931353405000000,  0.088456380000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.610713230000000,  0.931353405000000,  0.088456380000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.068646595000000,  0.179359825000000,  0.088456380000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.568646595000000,  0.179359825000000,  0.088456380000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.068646595000000,  0.679359825000000,  0.088456380000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.568646595000000,  0.679359825000000,  0.088456380000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.320640175000000,  0.389286770000000,  0.088456380000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.820640175000000,  0.389286770000000,  0.088456380000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.320640175000000,  0.889286770000000,  0.088456380000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.820640175000000,  0.889286770000000,  0.088456380000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.055953435000000,  0.401979925000000,  0.578210290000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.555953435000000,  0.401979925000000,  0.578210290000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.055953435000000,  0.901979925000000,  0.578210290000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.555953435000000,  0.901979925000000,  0.578210290000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 29    coordinates: [  0.346026490000000,  0.444046565000000,  0.578210290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.846026490000000,  0.444046565000000,  0.578210290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.346026490000000,  0.944046565000000,  0.578210290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 32    coordinates: [  0.846026490000000,  0.944046565000000,  0.578210290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 33    coordinates: [  0.098020075000000,  0.153973510000000,  0.578210290000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.598020075000000,  0.153973510000000,  0.578210290000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.098020075000000,  0.653973510000000,  0.578210290000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 36    coordinates: [  0.598020075000000,  0.653973510000000,  0.578210290000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 37    coordinates: [  0.444046565000000,  0.098020075000000,  0.421789710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.944046565000000,  0.098020075000000,  0.421789710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.444046565000000,  0.598020075000000,  0.421789710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 40    coordinates: [  0.944046565000000,  0.598020075000000,  0.421789710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 41    coordinates: [  0.401979925000000,  0.346026490000000,  0.421789710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.901979925000000,  0.346026490000000,  0.421789710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.401979925000000,  0.846026490000000,  0.421789710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 44    coordinates: [  0.901979925000000,  0.846026490000000,  0.421789710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 45    coordinates: [  0.153973510000000,  0.055953435000000,  0.421789710000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.653973510000000,  0.055953435000000,  0.421789710000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.153973510000000,  0.555953435000000,  0.421789710000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 48    coordinates: [  0.653973510000000,  0.555953435000000,  0.421789710000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 49    coordinates: [  0.389286770000000,  0.068646595000000,  0.911543620000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.889286770000000,  0.068646595000000,  0.911543620000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 51    coordinates: [  0.389286770000000,  0.568646595000000,  0.911543620000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 52    coordinates: [  0.889286770000000,  0.568646595000000,  0.911543620000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 53    coordinates: [  0.179359825000000,  0.110713230000000,  0.911543620000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.679359825000000,  0.110713230000000,  0.911543620000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 55    coordinates: [  0.179359825000000,  0.610713230000000,  0.911543620000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 56    coordinates: [  0.679359825000000,  0.610713230000000,  0.911543620000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 57    coordinates: [  0.431353405000000,  0.320640175000000,  0.911543620000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.931353405000000,  0.320640175000000,  0.911543620000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 59    coordinates: [  0.431353405000000,  0.820640175000000,  0.911543620000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 60    coordinates: [  0.931353405000000,  0.820640175000000,  0.911543620000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 61    coordinates: [  0.277379900000000,  0.264686740000000,  0.755123050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.777379900000000,  0.264686740000000,  0.755123050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 63    coordinates: [  0.277379900000000,  0.764686740000000,  0.755123050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 64    coordinates: [  0.777379900000000,  0.764686740000000,  0.755123050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 65    coordinates: [  0.235313260000000,  0.012693160000000,  0.755123050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.735313260000000,  0.012693160000000,  0.755123050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 67    coordinates: [  0.235313260000000,  0.512693160000000,  0.755123050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 68    coordinates: [  0.735313260000000,  0.512693160000000,  0.755123050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 69    coordinates: [  0.487306840000000,  0.222620100000000,  0.755123050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.987306840000000,  0.222620100000000,  0.755123050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 71    coordinates: [  0.487306840000000,  0.722620100000000,  0.755123050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 72    coordinates: [  0.987306840000000,  0.722620100000000,  0.755123050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: Sb # 73    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 74    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 75    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 76    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 81    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 82    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 83    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 84    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Ba # 85    coordinates: [  0.166666665000000,  0.333333335000000,  0.415552840000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 86    coordinates: [  0.666666665000000,  0.333333335000000,  0.415552840000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 87    coordinates: [  0.166666665000000,  0.833333335000000,  0.415552840000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 88    coordinates: [  0.666666665000000,  0.833333335000000,  0.415552840000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 89    coordinates: [  0.166666665000000,  0.333333335000000,  0.917780500000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 90    coordinates: [  0.666666665000000,  0.333333335000000,  0.917780500000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 91    coordinates: [  0.166666665000000,  0.833333335000000,  0.917780500000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 92    coordinates: [  0.666666665000000,  0.833333335000000,  0.917780500000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 93    coordinates: [  0.000000000000000,  0.000000000000000,  0.748886170000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 94    coordinates: [  0.500000000000000,  0.000000000000000,  0.748886170000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 95    coordinates: [  0.000000000000000,  0.500000000000000,  0.748886170000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 96    coordinates: [  0.500000000000000,  0.500000000000000,  0.748886170000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.251113830000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 98    coordinates: [  0.500000000000000,  0.000000000000000,  0.251113830000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.251113830000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.251113830000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 101    coordinates: [  0.333333335000000,  0.166666665000000,  0.082219500000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 102    coordinates: [  0.833333335000000,  0.166666665000000,  0.082219500000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 103    coordinates: [  0.333333335000000,  0.666666665000000,  0.082219500000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 104    coordinates: [  0.833333335000000,  0.666666665000000,  0.082219500000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 105    coordinates: [  0.333333335000000,  0.166666665000000,  0.584447160000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 106    coordinates: [  0.833333335000000,  0.166666665000000,  0.584447160000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 107    coordinates: [  0.333333335000000,  0.666666665000000,  0.584447160000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 108    coordinates: [  0.833333335000000,  0.666666665000000,  0.584447160000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Nd # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 109  - symbol: Nd # 110    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 109  - symbol: Nd # 111    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 109  - symbol: Nd # 112    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 109  - symbol: Nd # 113    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 144.242000    reduced_to: 109  - symbol: Nd # 114    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 144.242000    reduced_to: 109  - symbol: Nd # 115    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 144.242000    reduced_to: 109  - symbol: Nd # 116    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 144.242000    reduced_to: 109  - symbol: Nd # 117    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 144.242000    reduced_to: 109  - symbol: Nd # 118    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 144.242000    reduced_to: 109  - symbol: Nd # 119    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 144.242000    reduced_to: 109  - symbol: Nd # 120    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 144.242000    reduced_to: 109born_effective_charge:- # 1 (O)  - [ -2.705137810000000,  0.401124880000000, -0.581377070000000 ]  - [  0.417057030000000, -2.279326490000000,  0.372185210000000 ]  - [ -0.615984460000000,  0.344534070000000, -2.431394650000000 ]- # 2 (O)  - [ -2.740062479480800, -0.396893263267504,  0.613010382570261 ]  - [ -0.380961112105022, -2.244401820519200,  0.317394706757473 ]  - [  0.606367486277833,  0.361191155786017, -2.431394650000001 ]- # 3 (O)  - [ -2.031496160493221, -0.028129843397633, -0.031633312570261 ]  - [ -0.012197691266927, -2.952968139506778, -0.689579916757474 ]  - [  0.009616973722167, -0.705725225786017, -2.431394650000001 ]- # 4 (O)  - [ -2.705137810000000,  0.401124880000000, -0.581377070000000 ]  - [  0.417057030000000, -2.279326490000000,  0.372185210000000 ]  - [ -0.615984460000000,  0.344534070000000, -2.431394650000000 ]- # 5 (O)  - [ -2.031496160493221, -0.028129843397633, -0.031633312570261 ]  - [ -0.012197691266927, -2.952968139506778, -0.689579916757474 ]  - [  0.009616973722167, -0.705725225786017, -2.431394650000001 ]- # 6 (O)  - [ -2.740062479480800, -0.396893263267504,  0.613010382570261 ]  - [ -0.380961112105022, -2.244401820519200,  0.317394706757473 ]  - [  0.606367486277833,  0.361191155786017, -2.431394650000001 ]- # 7 (Sb)  - [  5.042480580000000, -0.115849460000000,  0.000000000000000 ]  - [  0.115849460000000,  5.042480580000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  5.081291740000000 ]- # 8 (Ba)  - [  2.734515240000000,  0.004503940000000, -0.000000000000000 ]  - [ -0.004503940000000,  2.734515240000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.624166740000000 ]- # 9 (Ba)  - [  2.734515240000000,  0.004503940000000, -0.000000000000000 ]  - [ -0.004503940000000,  2.734515240000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.624166740000000 ]- # 10 (Nd)  - [  4.441881840000000,  0.154638030000000, -0.000000000000000 ]  - [ -0.154638030000000,  4.441881840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.258742680000000 ]dielectric_constant:  - [  4.407993220000000,  0.000002110000000,  0.000000000000000 ]  - [ -0.000002120000000,  4.407993210000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.350073380000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000001317129,  0.0000000000000000 ]  forces:  - [  -0.1230210600000000,  0.0514023100000000, -0.0709784900000000 ]  - [   0.0048233400000000, -0.0003799600000000,  0.0001966500000000 ]  - [   0.0008394100000000, -0.0025834600000000,  0.0000630200000000 ]  - [   0.0005891400000000,  0.0022048800000000, -0.0005560600000000 ]  - [   0.0234661500000000, -0.0035575200000000, -0.0009229400000000 ]  - [   0.0111805100000000,  0.0040279100000000, -0.0036536000000000 ]  - [  -0.0016205200000000, -0.0001221800000000, -0.0001571600000000 ]  - [  -0.0000591800000000, -0.0004294600000000, -0.0002391700000000 ]  - [  -0.0013218100000000, -0.0108648100000000, -0.0008159600000000 ]  - [   0.0018132000000000,  0.0015157400000000, -0.0001530300000000 ]  - [   0.0020896200000000, -0.0092484100000000, -0.0034493300000000 ]  - [   0.0012425200000000,  0.0017637300000000,  0.0000911000000000 ]  - [   0.0025084600000000, -0.0035351800000000,  0.0040058100000000 ]  - [   0.0003195800000000,  0.0014481400000000, -0.0016664000000000 ]  - [  -0.0025141200000000, -0.0003510300000000, -0.0010813300000000 ]  - [   0.0009804900000000,  0.0001689000000000,  0.0002696100000000 ]  - [   0.0031117800000000,  0.0040927700000000,  0.0129298300000000 ]  - [   0.0018208800000000, -0.0005025900000000, -0.0011548500000000 ]  - [   0.0001050200000000, -0.0008726000000000,  0.0000661400000000 ]  - [  -0.0001996200000000,  0.0005101900000000, -0.0001589900000000 ]  - [  -0.0061902700000000,  0.0012248400000000, -0.0012603400000000 ]  - [   0.0015877900000000,  0.0000203400000000, -0.0000949200000000 ]  - [   0.0006993000000000, -0.0010328900000000, -0.0009631500000000 ]  - [   0.0006242300000000,  0.0011931400000000,  0.0002722900000000 ]  - [   0.0003780800000000, -0.0002134000000000, -0.0009322200000000 ]  - [   0.0006881400000000,  0.0004398600000000,  0.0012391600000000 ]  - [  -0.0003013000000000, -0.0004764700000000,  0.0006162100000000 ]  - [   0.0004256400000000, -0.0001902500000000, -0.0000234000000000 ]  - [  -0.0014910600000000,  0.0000618700000000,  0.0005781200000000 ]  - [   0.0007115700000000,  0.0001158600000000, -0.0002354700000000 ]  - [  -0.0003263000000000, -0.0011406500000000,  0.0012873900000000 ]  - [  -0.0000956400000000,  0.0002779500000000, -0.0003987500000000 ]  - [  -0.0009078200000000,  0.0006676100000000,  0.0000239900000000 ]  - [   0.0012181600000000,  0.0006477400000000,  0.0014927500000000 ]  - [   0.0001605400000000, -0.0005430400000000, -0.0002188600000000 ]  - [  -0.0001188500000000,  0.0004638600000000,  0.0001818500000000 ]  - [   0.0121514400000000, -0.0060011800000000,  0.0089943500000000 ]  - [  -0.0009856200000000,  0.0016544800000000, -0.0022603600000000 ]  - [  -0.0015568700000000,  0.0010773500000000, -0.0004075500000000 ]  - [   0.0005825800000000, -0.0004480200000000, -0.0001719100000000 ]  - [  -0.0008880200000000,  0.0065926800000000,  0.0066746100000000 ]  - [   0.0014344800000000, -0.0007757600000000, -0.0013822000000000 ]  - [   0.0007407300000000, -0.0027776500000000, -0.0008590900000000 ]  - [  -0.0007138300000000,  0.0001024300000000, -0.0007684900000000 ]  - [  -0.0062224300000000, -0.0034907900000000,  0.0038928400000000 ]  - [   0.0039932100000000,  0.0008854700000000, -0.0015862100000000 ]  - [   0.0006489900000000, -0.0008894400000000, -0.0007650400000000 ]  - [   0.0006939200000000,  0.0012064200000000,  0.0001136000000000 ]  - [   0.0003757600000000, -0.0004822400000000, -0.0010488400000000 ]  - [   0.0006917600000000,  0.0003144700000000,  0.0012203900000000 ]  - [  -0.0002981000000000, -0.0001526300000000,  0.0000429100000000 ]  - [   0.0004259600000000, -0.0000504600000000,  0.0003136200000000 ]  - [  -0.0016172300000000, -0.0002576100000000,  0.0003644900000000 ]  - [   0.0008044800000000,  0.0001692200000000,  0.0001608700000000 ]  - [  -0.0001435400000000, -0.0004504500000000,  0.0004674900000000 ]  - [  -0.0002144500000000,  0.0001763000000000,  0.0001329900000000 ]  - [  -0.0003529500000000,  0.0006014700000000, -0.0004196300000000 ]  - [   0.0004366800000000,  0.0000325900000000,  0.0006428500000000 ]  - [   0.0001886300000000, -0.0004157400000000,  0.0000297500000000 ]  - [  -0.0001969900000000,  0.0012102100000000,  0.0008417400000000 ]  - [  -0.0004714200000000,  0.0001377300000000,  0.0003860000000000 ]  - [   0.0005386100000000, -0.0000319200000000,  0.0005162000000000 ]  - [   0.0001152300000000, -0.0002875400000000,  0.0004114400000000 ]  - [   0.0000793300000000,  0.0001095600000000,  0.0003874800000000 ]  - [  -0.0003188400000000, -0.0001053800000000,  0.0004071800000000 ]  - [   0.0002632100000000,  0.0001219500000000,  0.0004250300000000 ]  - [  -0.0001221800000000, -0.0001779300000000,  0.0004160400000000 ]  - [   0.0000980400000000,  0.0003739700000000,  0.0004845800000000 ]  - [   0.0000426000000000,  0.0000804800000000,  0.0002992600000000 ]  - [  -0.0000682900000000, -0.0000391400000000,  0.0005302500000000 ]  - [   0.0000589800000000, -0.0000053200000000,  0.0002273100000000 ]  - [  -0.0002518700000000, -0.0001688800000000,  0.0005620200000000 ]  - [   0.0527362800000000, -0.0219980200000000,  0.0241662600000000 ]  - [  -0.0072745600000000, -0.0021965500000000,  0.0038624900000000 ]  - [   0.0014707700000000,  0.0055744500000000,  0.0028733900000000 ]  - [  -0.0007652200000000, -0.0017864200000000, -0.0000972300000000 ]  - [   0.0041541500000000, -0.0001345300000000, -0.0004337100000000 ]  - [  -0.0043416100000000,  0.0034667300000000, -0.0025550100000000 ]  - [  -0.0012700400000000,  0.0010579200000000,  0.0011724800000000 ]  - [   0.0006414600000000, -0.0042344100000000, -0.0027096800000000 ]  - [   0.0011391300000000, -0.0000887600000000,  0.0000267500000000 ]  - [  -0.0009843400000000,  0.0000720200000000, -0.0012275100000000 ]  - [   0.0001288500000000,  0.0004911300000000, -0.0005433400000000 ]  - [  -0.0001082000000000, -0.0005268100000000, -0.0008483400000000 ]  - [   0.0047633800000000,  0.0005322500000000,  0.0040568100000000 ]  - [  -0.0027129500000000, -0.0013594000000000, -0.0008340800000000 ]  - [   0.0003073000000000,  0.0024254500000000, -0.0004968400000000 ]  - [  -0.0003085800000000, -0.0005930100000000,  0.0004522500000000 ]  - [   0.0007446500000000,  0.0008133300000000, -0.0017106000000000 ]  - [  -0.0006087700000000, -0.0002535200000000,  0.0002029500000000 ]  - [   0.0003058600000000,  0.0004552000000000,  0.0000041300000000 ]  - [  -0.0003000400000000, -0.0003057800000000, -0.0003018600000000 ]  - [   0.0003354900000000, -0.0000581700000000, -0.0004383100000000 ]  - [  -0.0003708400000000,  0.0001818700000000, -0.0003618300000000 ]  - [  -0.0001805000000000,  0.0001383200000000, -0.0001945200000000 ]  - [   0.0001765200000000, -0.0002352400000000, -0.0003417000000000 ]  - [   0.0070087500000000, -0.0004112800000000,  0.0016937300000000 ]  - [  -0.0029432700000000,  0.0013873200000000,  0.0008366400000000 ]  - [  -0.0027684500000000,  0.0030190900000000,  0.0003489300000000 ]  - [   0.0012510600000000, -0.0070358600000000,  0.0007582300000000 ]  - [   0.0017418900000000,  0.0011061900000000,  0.0059122800000000 ]  - [  -0.0035866300000000, -0.0009462300000000, -0.0018091100000000 ]  - [   0.0001333500000000,  0.0014388000000000, -0.0008440900000000 ]  - [  -0.0001078300000000, -0.0006659000000000,  0.0002102100000000 ]  - [   0.0006712900000000,  0.0000315400000000, -0.0020932700000000 ]  - [  -0.0006534700000000, -0.0002244400000000,  0.0003185800000000 ]  - [   0.0001731700000000,  0.0003933500000000,  0.0000105000000000 ]  - [  -0.0001414300000000, -0.0001741100000000, -0.0001707200000000 ]  - [   0.0021297900000000, -0.0041950000000000, -0.0029583800000000 ]  - [  -0.0016155500000000,  0.0007699800000000,  0.0004993400000000 ]  - [  -0.0015962000000000,  0.0009569100000000, -0.0011540400000000 ]  - [   0.0013277300000000, -0.0007930900000000,  0.0004143900000000 ]  - [   0.0261839300000000, -0.0084554200000000,  0.0145669800000000 ]  - [  -0.0076674600000000, -0.0043277400000000,  0.0052393800000000 ]  - [   0.0001324200000000,  0.0041318800000000,  0.0025371100000000 ]  - [  -0.0005942700000000, -0.0013641600000000,  0.0004795100000000 ]  - [   0.0008706900000000, -0.0000784900000000, -0.0000098600000000 ]  - [  -0.0008198300000000, -0.0005698900000000, -0.0009200600000000 ]  - [   0.0002819400000000,  0.0007827700000000, -0.0007210700000000 ]  - [  -0.0002477900000000, -0.0002567000000000, -0.0003436900000000 ]- atom:    1  displacement:    [  -0.0100000000000000, -0.0000000001317129,  0.0000000000000000 ]  forces:  - [   0.1236299200000000, -0.0525482200000000,  0.0717357500000000 ]  - [  -0.0047598900000000,  0.0003127500000000, -0.0003440800000000 ]  - [  -0.0007745900000000,  0.0025111900000000, -0.0002060300000000 ]  - [  -0.0005312900000000, -0.0022624300000000,  0.0004104200000000 ]  - [  -0.0239758500000000,  0.0036087400000000,  0.0008045600000000 ]  - [  -0.0111438500000000, -0.0039982300000000,  0.0034706000000000 ]  - [   0.0015328100000000,  0.0001104000000000,  0.0000117100000000 ]  - [  -0.0000218300000000,  0.0004061000000000,  0.0000938300000000 ]  - [   0.0014206800000000,  0.0109418000000000,  0.0006955000000000 ]  - [  -0.0017833400000000, -0.0014175600000000,  0.0000091600000000 ]  - [  -0.0020681400000000,  0.0092673400000000,  0.0032707500000000 ]  - [  -0.0012021700000000, -0.0017005800000000, -0.0002405600000000 ]  - [  -0.0025336200000000,  0.0035857400000000, -0.0038811100000000 ]  - [  -0.0003878700000000, -0.0013722300000000,  0.0017609800000000 ]  - [   0.0024464600000000,  0.0004247900000000,  0.0011915800000000 ]  - [  -0.0010332600000000, -0.0001091800000000, -0.0001598700000000 ]  - [  -0.0031150700000000, -0.0042229800000000, -0.0129073000000000 ]  - [  -0.0018486400000000,  0.0004160300000000,  0.0012496400000000 ]  - [  -0.0001319400000000,  0.0007956600000000,  0.0000432200000000 ]  - [   0.0001712300000000, -0.0005955300000000,  0.0002688000000000 ]  - [   0.0062864900000000, -0.0012564100000000,  0.0014428200000000 ]  - [  -0.0015040600000000, -0.0000002200000000,  0.0001990700000000 ]  - [  -0.0006151400000000,  0.0010454300000000,  0.0010678600000000 ]  - [  -0.0005376100000000, -0.0011754800000000, -0.0001559200000000 ]  - [  -0.0003180900000000,  0.0001495000000000,  0.0008108000000000 ]  - [  -0.0006363600000000, -0.0004999700000000, -0.0013530000000000 ]  - [   0.0003529700000000,  0.0004180400000000, -0.0007373900000000 ]  - [  -0.0003705500000000,  0.0001243500000000, -0.0000900200000000 ]  - [   0.0014066100000000, -0.0000757700000000, -0.0006926400000000 ]  - [  -0.0007882700000000, -0.0001272300000000,  0.0001215000000000 ]  - 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