# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d83ee4b3-2d1b-4924-9c0c-7f66f0e93486/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 Ba2PrSbO6 / R-3 (148) / materials id 6692](https://mdr.nims.go.jp/datasets/d816e7a8-7d6d-43f6-a7ef-e2efcc40c6c6)

## 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:  - [     3.049904610000003,     1.760863289999998,     4.923153046666662 ] # a  - [    -3.049904649999997,     1.760863229999998,     4.923153046666662 ] # b  - [     0.000000040000003,    -3.521726520000001,     4.923153046666662 ] # c  points:  - symbol: O  # 1    coordinates: [  0.727912720000000,  0.315173310000000,  0.222674820000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.222674820000000,  0.727912720000000,  0.315173310000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.315173310000000,  0.222674820000000,  0.727912720000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.272087280000000,  0.684826680000001,  0.777325180000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.684826680000000,  0.777325180000001,  0.272087280000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.777325180000000,  0.272087280000001,  0.684826680000000 ]    mass: 15.999400  - symbol: Sb # 7    coordinates: [  0.500000000000000,  0.500000010000001,  0.500000000000000 ]    mass: 121.760000  - symbol: Ba # 8    coordinates: [  0.251520920000000,  0.251520930000003,  0.251520920000000 ]    mass: 137.327000  - symbol: Ba # 9    coordinates: [  0.748479070000000,  0.748479080000001,  0.748479070000000 ]    mass: 137.327000  - symbol: Pr # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650  reciprocal_lattice: # without 2pi  - [     0.163939551500167,     0.094650546542415,     0.067707286402364 ] # a*  - [    -0.163939553362203,     0.094650542818342,     0.067707286402365 ] # b*  - [     0.000000001862036,    -0.189301089360757,     0.067707286402364 ] # c*unit_cell:  lattice:  - [     6.099809260000000,     0.000000060000000,     0.000000000000000 ] # a  - [    -3.049904690000000,     5.282589750000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.769459140000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.639325770000000,  0.865912130000000,  0.088586950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.134087870000000,  0.773413640000000,  0.088586950000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.226586360000000,  0.360674230000000,  0.088586950000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.027340900000000,  0.467421200000000,  0.244746380000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.440080300000000,  0.972659100000000,  0.244746380000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.532578800000000,  0.559919700000000,  0.244746380000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.305992440000000,  0.199245470000000,  0.421920280000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.800754530000000,  0.106746970000000,  0.421920280000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.893253030000000,  0.694007560000000,  0.421920280000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 10    coordinates: [  0.694007560000000,  0.800754530000000,  0.578079720000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 11    coordinates: [  0.106746970000000,  0.305992440000000,  0.578079720000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 12    coordinates: [  0.199245470000000,  0.893253030000000,  0.578079720000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.972659100000000,  0.532578800000000,  0.755253620000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.467421200000000,  0.440080300000000,  0.755253620000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.559919700000000,  0.027340900000000,  0.755253620000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.360674230000000,  0.134087870000000,  0.911413050000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.773413640000000,  0.639325770000000,  0.911413050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.865912130000000,  0.226586360000000,  0.911413050000000 ]    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,  0.918187590000000 ]    mass: 137.327000    reduced_to: 22  - symbol: Ba # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.415145740000000 ]    mass: 137.327000    reduced_to: 23  - symbol: Ba # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.251520930000000 ]    mass: 137.327000    reduced_to: 22  - symbol: Ba # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.748479070000000 ]    mass: 137.327000    reduced_to: 23  - symbol: Ba # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.584854260000000 ]    mass: 137.327000    reduced_to: 22  - symbol: Ba # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.081812410000000 ]    mass: 137.327000    reduced_to: 23  - symbol: Pr # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 28  - symbol: Pr # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 140.907650    reduced_to: 28  - symbol: Pr # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 140.907650    reduced_to: 28supercell:  lattice:  - [    12.199618520000000,     0.000000120000000,     0.000000000000000 ] # a  - [    -6.099809380000000,    10.565179499999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.769459140000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.319662885000000,  0.432956065000000,  0.088586950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.819662885000000,  0.432956065000000,  0.088586950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.319662885000000,  0.932956065000000,  0.088586950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.819662885000000,  0.932956065000000,  0.088586950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.067043935000000,  0.386706820000000,  0.088586950000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.567043935000000,  0.386706820000000,  0.088586950000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.067043935000000,  0.886706820000000,  0.088586950000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.567043935000000,  0.886706820000000,  0.088586950000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.113293180000000,  0.180337115000000,  0.088586950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.613293180000000,  0.180337115000000,  0.088586950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.113293180000000,  0.680337115000000,  0.088586950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.613293180000000,  0.680337115000000,  0.088586950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.013670450000000,  0.233710600000000,  0.244746380000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.513670450000000,  0.233710600000000,  0.244746380000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.013670450000000,  0.733710600000000,  0.244746380000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.513670450000000,  0.733710600000000,  0.244746380000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.220040150000000,  0.486329550000000,  0.244746380000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.720040150000000,  0.486329550000000,  0.244746380000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.220040150000000,  0.986329550000000,  0.244746380000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.720040150000000,  0.986329550000000,  0.244746380000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.266289400000000,  0.279959850000000,  0.244746380000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.766289400000000,  0.279959850000000,  0.244746380000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.266289400000000,  0.779959850000000,  0.244746380000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.766289400000000,  0.779959850000000,  0.244746380000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.152996220000000,  0.099622735000000,  0.421920280000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.652996220000000,  0.099622735000000,  0.421920280000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.152996220000000,  0.599622735000000,  0.421920280000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.652996220000000,  0.599622735000000,  0.421920280000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 29    coordinates: [  0.400377265000000,  0.053373485000000,  0.421920280000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.900377265000000,  0.053373485000000,  0.421920280000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.400377265000000,  0.553373485000000,  0.421920280000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 32    coordinates: [  0.900377265000000,  0.553373485000000,  0.421920280000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 33    coordinates: [  0.446626515000000,  0.347003780000000,  0.421920280000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.946626515000000,  0.347003780000000,  0.421920280000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.446626515000000,  0.847003780000000,  0.421920280000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 36    coordinates: [  0.946626515000000,  0.847003780000000,  0.421920280000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 37    coordinates: [  0.347003780000000,  0.400377265000000,  0.578079720000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.847003780000000,  0.400377265000000,  0.578079720000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.347003780000000,  0.900377265000000,  0.578079720000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 40    coordinates: [  0.847003780000000,  0.900377265000000,  0.578079720000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 41    coordinates: [  0.053373485000000,  0.152996220000000,  0.578079720000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.553373485000000,  0.152996220000000,  0.578079720000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.053373485000000,  0.652996220000000,  0.578079720000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 44    coordinates: [  0.553373485000000,  0.652996220000000,  0.578079720000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 45    coordinates: [  0.099622735000000,  0.446626515000000,  0.578079720000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.599622735000000,  0.446626515000000,  0.578079720000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.099622735000000,  0.946626515000000,  0.578079720000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 48    coordinates: [  0.599622735000000,  0.946626515000000,  0.578079720000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 49    coordinates: [  0.486329550000000,  0.266289400000000,  0.755253620000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.986329550000000,  0.266289400000000,  0.755253620000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 51    coordinates: [  0.486329550000000,  0.766289400000000,  0.755253620000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 52    coordinates: [  0.986329550000000,  0.766289400000000,  0.755253620000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 53    coordinates: [  0.233710600000000,  0.220040150000000,  0.755253620000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.733710600000000,  0.220040150000000,  0.755253620000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 55    coordinates: [  0.233710600000000,  0.720040150000000,  0.755253620000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 56    coordinates: [  0.733710600000000,  0.720040150000000,  0.755253620000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 57    coordinates: [  0.279959850000000,  0.013670450000000,  0.755253620000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.779959850000000,  0.013670450000000,  0.755253620000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 59    coordinates: [  0.279959850000000,  0.513670450000000,  0.755253620000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 60    coordinates: [  0.779959850000000,  0.513670450000000,  0.755253620000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 61    coordinates: [  0.180337115000000,  0.067043935000000,  0.911413050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.680337115000000,  0.067043935000000,  0.911413050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 63    coordinates: [  0.180337115000000,  0.567043935000000,  0.911413050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 64    coordinates: [  0.680337115000000,  0.567043935000000,  0.911413050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 65    coordinates: [  0.386706820000000,  0.319662885000000,  0.911413050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.886706820000000,  0.319662885000000,  0.911413050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 67    coordinates: [  0.386706820000000,  0.819662885000000,  0.911413050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 68    coordinates: [  0.886706820000000,  0.819662885000000,  0.911413050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 69    coordinates: [  0.432956065000000,  0.113293180000000,  0.911413050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.932956065000000,  0.113293180000000,  0.911413050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 71    coordinates: [  0.432956065000000,  0.613293180000000,  0.911413050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 72    coordinates: [  0.932956065000000,  0.613293180000000,  0.911413050000000 ]    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,  0.918187590000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 86    coordinates: [  0.666666665000000,  0.333333335000000,  0.918187590000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 87    coordinates: [  0.166666665000000,  0.833333335000000,  0.918187590000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 88    coordinates: [  0.666666665000000,  0.833333335000000,  0.918187590000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 89    coordinates: [  0.166666665000000,  0.333333335000000,  0.415145740000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 90    coordinates: [  0.666666665000000,  0.333333335000000,  0.415145740000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 91    coordinates: [  0.166666665000000,  0.833333335000000,  0.415145740000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 92    coordinates: [  0.666666665000000,  0.833333335000000,  0.415145740000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 93    coordinates: [  0.000000000000000,  0.000000000000000,  0.251520930000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 94    coordinates: [  0.500000000000000,  0.000000000000000,  0.251520930000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 95    coordinates: [  0.000000000000000,  0.500000000000000,  0.251520930000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 96    coordinates: [  0.500000000000000,  0.500000000000000,  0.251520930000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.748479070000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 98    coordinates: [  0.500000000000000,  0.000000000000000,  0.748479070000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.748479070000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.748479070000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 101    coordinates: [  0.333333335000000,  0.166666665000000,  0.584854260000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 102    coordinates: [  0.833333335000000,  0.166666665000000,  0.584854260000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 103    coordinates: [  0.333333335000000,  0.666666665000000,  0.584854260000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 104    coordinates: [  0.833333335000000,  0.666666665000000,  0.584854260000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 105    coordinates: [  0.333333335000000,  0.166666665000000,  0.081812410000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 106    coordinates: [  0.833333335000000,  0.166666665000000,  0.081812410000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 107    coordinates: [  0.333333335000000,  0.666666665000000,  0.081812410000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 108    coordinates: [  0.833333335000000,  0.666666665000000,  0.081812410000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Pr # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 109  - symbol: Pr # 110    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 109  - symbol: Pr # 111    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 109  - symbol: Pr # 112    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 109  - symbol: Pr # 113    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 140.907650    reduced_to: 109  - symbol: Pr # 114    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 140.907650    reduced_to: 109  - symbol: Pr # 115    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 140.907650    reduced_to: 109  - symbol: Pr # 116    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 140.907650    reduced_to: 109  - symbol: Pr # 117    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 140.907650    reduced_to: 109  - symbol: Pr # 118    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 140.907650    reduced_to: 109  - symbol: Pr # 119    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 140.907650    reduced_to: 109  - symbol: Pr # 120    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 140.907650    reduced_to: 109born_effective_charge:- # 1 (O)  - [ -2.704259370000000, -0.401414760000000,  0.579850430000000 ]  - [ -0.416861110000000, -2.291138820000000,  0.376493680000000 ]  - [  0.618460120000000,  0.347139460000000, -2.425166310000000 ]- # 2 (O)  - [ -2.748742802882828,  0.391178588516083, -0.615978305640653 ]  - [  0.375732237600368, -2.246655387117173,  0.313918362031979 ]  - [ -0.609861651683042,  0.362032445868700, -2.425166309999999 ]- # 3 (O)  - [ -2.040095112152430,  0.033405696156575,  0.036127875640653 ]  - [  0.017959347749786, -2.955303077847570, -0.690412042031979 ]  - [ -0.008598468316958, -0.709171905868700, -2.425166310000000 ]- # 4 (O)  - [ -2.704259370000000, -0.401414760000000,  0.579850430000000 ]  - [ -0.416861110000000, -2.291138820000000,  0.376493680000000 ]  - [  0.618460120000000,  0.347139460000000, -2.425166310000000 ]- # 5 (O)  - [ -2.040095112152430,  0.033405696156575,  0.036127875640653 ]  - [  0.017959347749786, -2.955303077847570, -0.690412042031979 ]  - [ -0.008598468316958, -0.709171905868700, -2.425166310000000 ]- # 6 (O)  - [ -2.748742802882828,  0.391178588516083, -0.615978305640653 ]  - [  0.375732237600368, -2.246655387117173,  0.313918362031979 ]  - [ -0.609861651683042,  0.362032445868700, -2.425166309999999 ]- # 7 (Sb)  - [  5.051704220000000,  0.133898820000000, -0.000000000000000 ]  - [ -0.133898820000000,  5.051704220000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.109061380000000 ]- # 8 (Ba)  - [  2.734733980000000, -0.005281940000000, -0.000000000000000 ]  - [  0.005281940000000,  2.734733990000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.603872450000000 ]- # 9 (Ba)  - [  2.734733980000000, -0.005281940000000, -0.000000000000000 ]  - [  0.005281940000000,  2.734733990000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.603872450000000 ]- # 10 (Pr)  - [  4.465022370000000, -0.169673990000000, -0.000000000000000 ]  - [  0.169673990000000,  4.465022370000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  4.234191580000000 ]dielectric_constant:  - [  4.420083440000000,  0.000000080000000,  0.000000000000000 ]  - [ -0.000000080000000,  4.420083440000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.345454420000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000983637,  0.0000000000000000 ]  forces:  - [  -0.1204391800000000, -0.0504839800000000,  0.0696295800000000 ]  - [   0.0045979100000000,  0.0003182900000000, -0.0002625700000000 ]  - [   0.0005073500000000, -0.0021920700000000,  0.0004668900000000 ]  - [   0.0007011400000000,  0.0024856700000000, -0.0001466900000000 ]  - [   0.0233424900000000,  0.0039540200000000,  0.0008115600000000 ]  - [   0.0107373600000000, -0.0041319700000000,  0.0035458100000000 ]  - [   0.0000682200000000,  0.0004102700000000,  0.0001554400000000 ]  - [  -0.0016429400000000,  0.0000476100000000,  0.0000520200000000 ]  - [  -0.0016495100000000,  0.0105859900000000,  0.0006793100000000 ]  - [   0.0018048000000000, -0.0014172900000000,  0.0000694000000000 ]  - [   0.0012084700000000, -0.0016825800000000, -0.0001818300000000 ]  - [   0.0020688600000000,  0.0091119500000000,  0.0033511300000000 ]  - [   0.0024400000000000,  0.0035950700000000, -0.0039070500000000 ]  - [   0.0003904400000000, -0.0013625700000000,  0.0016564600000000 ]  - [   0.0010313900000000, -0.0001374600000000, -0.0002320700000000 ]  - [  -0.0024408300000000,  0.0004689900000000,  0.0011290500000000 ]  - [   0.0032211600000000, -0.0040010300000000, -0.0129224500000000 ]  - [   0.0018275000000000,  0.0004035900000000,  0.0011626700000000 ]  - [  -0.0001713200000000, -0.0005733500000000,  0.0001736200000000 ]  - [   0.0001151400000000,  0.0007828100000000, -0.0000391400000000 ]  - [  -0.0061944500000000, -0.0013827000000000,  0.0015188700000000 ]  - [   0.0015087700000000,  0.0000185700000000,  0.0001178400000000 ]  - [   0.0005346500000000, -0.0011486300000000, -0.0002402400000000 ]  - [   0.0006162700000000,  0.0010346900000000,  0.0010023400000000 ]  - [  -0.0003550200000000,  0.0001029600000000, -0.0000853400000000 ]  - [   0.0003708400000000, -0.0000162100000000, -0.0003585700000000 ]  - [   0.0006270100000000, -0.0003705100000000, -0.0012415800000000 ]  - [   0.0003074100000000,  0.0004256200000000,  0.0009673300000000 ]  - [  -0.0001223600000000, -0.0001993500000000, -0.0001779000000000 ]  - [  -0.0000709700000000,  0.0004252500000000, -0.0005040000000000 ]  - [  -0.0015269000000000,  0.0002445900000000, -0.0004031400000000 ]  - [   0.0008711000000000, -0.0001857300000000, -0.0002137600000000 ]  - [  -0.0003529900000000, -0.0005163600000000,  0.0003808600000000 ]  - [   0.0004069600000000,  0.0000486800000000, -0.0006926200000000 ]  - [  -0.0002240100000000, -0.0011189100000000, -0.0008761300000000 ]  - [   0.0001661700000000,  0.0004782200000000, -0.0000799500000000 ]  - [  -0.0004103100000000, -0.0000789100000000, -0.0003198800000000 ]  - [   0.0005876100000000,  0.0000888700000000, -0.0004512900000000 ]  - [   0.0001317100000000, -0.0000499600000000, -0.0003220900000000 ]  - [   0.0001693100000000,  0.0003404700000000, -0.0003411800000000 ]  - [  -0.0000965200000000,  0.0000979600000000, -0.0003452600000000 ]  - [   0.0001164400000000, -0.0004452300000000, -0.0004150200000000 ]  - [   0.0002856600000000, -0.0001951700000000, -0.0003597300000000 ]  - [  -0.0002960400000000,  0.0000257900000000, -0.0003399400000000 ]  - [  -0.0001492000000000,  0.0000583800000000, -0.0004646400000000 ]  - [  -0.0000293400000000, -0.0000579500000000, -0.0002324800000000 ]  - [  -0.0000192200000000,  0.0000197800000000, -0.0001612800000000 ]  - [  -0.0003257700000000,  0.0001880000000000, -0.0004964500000000 ]  - [   0.0006243600000000, -0.0004889800000000, -0.0012592300000000 ]  - [   0.0003112200000000,  0.0001441700000000,  0.0008668400000000 ]  - [  -0.0003578500000000,  0.0004312200000000, -0.0006681000000000 ]  - [   0.0003724400000000,  0.0001390200000000, -0.0000196300000000 ]  - [  -0.0013904800000000, -0.0000861700000000, -0.0006231600000000 ]  - [   0.0007682600000000, -0.0001311000000000,  0.0001977900000000 ]  - [  -0.0000194600000000, -0.0002948400000000,  0.0003695700000000 ]  - [  -0.0002522300000000,  0.0011096800000000, -0.0013199400000000 ]  - [  -0.0001332100000000, -0.0003898400000000, -0.0002234900000000 ]  - [   0.0001339000000000,  0.0006136200000000,  0.0001875200000000 ]  - [  -0.0009416100000000, -0.0005831000000000, -0.0000774600000000 ]  - [   0.0012080800000000, -0.0005681100000000, -0.0015437500000000 ]  - [  -0.0014458300000000, -0.0010455900000000,  0.0004636300000000 ]  - [   0.0006173300000000,  0.0005231500000000,  0.0002604900000000 ]  - [  -0.0009214200000000, -0.0016221000000000,  0.0023623300000000 ]  - [   0.0121521300000000,  0.0059286000000000, -0.0087697600000000 ]  - [  -0.0010230700000000, -0.0066750200000000, -0.0064096300000000 ]  - [   0.0014524700000000,  0.0006875900000000,  0.0014237600000000 ]  - [  -0.0007073700000000, -0.0001669000000000,  0.0008727600000000 ]  - [   0.0007507100000000,  0.0026734800000000,  0.0008975300000000 ]  - [   0.0006196100000000, -0.0011741100000000, -0.0000298500000000 ]  - [   0.0005706100000000,  0.0009033100000000,  0.0008306100000000 ]  - [  -0.0062802300000000,  0.0036176200000000, -0.0038413100000000 ]  - [   0.0039028500000000, -0.0008390500000000,  0.0016382900000000 ]  - [   0.0515193900000000,  0.0218221800000000, -0.0233903100000000 ]  - [  -0.0071440300000000,  0.0020839500000000, -0.0037702400000000 ]  - [  -0.0007769100000000,  0.0017665900000000,  0.0000897300000000 ]  - [   0.0015176800000000, -0.0055388200000000, -0.0028075800000000 ]  - [   0.0001277800000000, -0.0004759800000000,  0.0005434900000000 ]  - [  -0.0001154400000000,  0.0005225300000000,  0.0008502900000000 ]  - [  -0.0009625200000000, -0.0000730800000000,  0.0012329300000000 ]  - [   0.0011215900000000,  0.0000860900000000, -0.0000126600000000 ]  - [   0.0005518000000000,  0.0041850800000000,  0.0026756500000000 ]  - [  -0.0012404000000000, -0.0010351400000000, -0.0011759300000000 ]  - [   0.0042327900000000,  0.0001678700000000,  0.0004450200000000 ]  - [  -0.0042877700000000, -0.0035475200000000,  0.0025753900000000 ]  - [   0.0047876700000000, -0.0006023600000000, -0.0039888600000000 ]  - [  -0.0026940300000000,  0.0013816600000000,  0.0008260500000000 ]  - [  -0.0003155100000000,  0.0005883900000000, -0.0004270300000000 ]  - [   0.0002935400000000, -0.0024486000000000,  0.0005098600000000 ]  - [   0.0007612700000000, -0.0008228000000000,  0.0016452700000000 ]  - [  -0.0006050600000000,  0.0002465600000000, -0.0002190800000000 ]  - [  -0.0002995000000000,  0.0003052700000000,  0.0002721800000000 ]  - [   0.0003047500000000, -0.0004512300000000, -0.0000319600000000 ]  - [   0.0001283300000000, -0.0013903000000000,  0.0008344200000000 ]  - [  -0.0001007900000000,  0.0006567500000000, -0.0001675700000000 ]  - [  -0.0035624100000000,  0.0009416900000000,  0.0017939500000000 ]  - [   0.0014979700000000, -0.0011323800000000, -0.0059358700000000 ]  - [   0.0001730200000000, -0.0003819700000000, -0.0000370600000000 ]  - [  -0.0001363400000000,  0.0001654900000000,  0.0001353000000000 ]  - [  -0.0006527600000000,  0.0002199700000000, -0.0003457100000000 ]  - [   0.0006576000000000, -0.0000204700000000,  0.0020650900000000 ]  - [   0.0001717500000000,  0.0002343800000000,  0.0003721500000000 ]  - [  -0.0001759900000000, -0.0001362800000000,  0.0002281800000000 ]  - [   0.0003329900000000,  0.0000553400000000,  0.0004701700000000 ]  - [  -0.0003678500000000, -0.0001791700000000,  0.0003980900000000 ]  - [   0.0011325800000000,  0.0069837800000000, -0.0007526800000000 ]  - [  -0.0027057200000000, -0.0030221200000000, -0.0003931400000000 ]  - [   0.0071991000000000,  0.0000768400000000, -0.0017304700000000 ]  - [  -0.0029304700000000, -0.0013457000000000, -0.0008799700000000 ]  - [   0.0001203700000000, -0.0040033800000000, -0.0024083700000000 ]  - [  -0.0005899500000000,  0.0013716400000000, -0.0005119000000000 ]  - [  -0.0075838900000000,  0.0043185000000000, -0.0051270600000000 ]  - [   0.0260380200000000,  0.0083304400000000, -0.0145991000000000 ]  - [   0.0012423700000000,  0.0008276300000000, -0.0004373600000000 ]  - [  -0.0015580300000000, -0.0009477400000000,  0.0011464400000000 ]  - [   0.0021665000000000,  0.0041210700000000,  0.0029196900000000 ]  - [  -0.0016073600000000, -0.0007448300000000, -0.0004840100000000 ]  - [   0.0008608500000000,  0.0000747600000000,  0.0000034200000000 ]  - [  -0.0008084500000000,  0.0005730000000000,  0.0009084000000000 ]  - [  -0.0002471100000000,  0.0002562100000000,  0.0003372400000000 ]  - [   0.0002720600000000, -0.0007845100000000,  0.0007137700000000 ]- atom:    1  displacement:    [  -0.0100000000000000, -0.0000000000983637,  0.0000000000000000 ]  forces:  - [   0.1208578400000000,  0.0514915800000000, -0.0705009400000000 ]  - [  -0.0046512900000000, -0.0003668900000000,  0.0002444500000000 ]  - [  -0.0005631600000000,  0.0021356300000000, -0.0004887400000000 ]  - [  -0.0007510600000000, -0.0025275600000000,  0.0001226300000000 ]  - [  -0.0236872800000000, -0.0040555500000000, -0.0008597700000000 ]  - [  -0.0105524700000000,  0.0040599500000000, -0.0035309300000000 ]  - [   0.0000072200000000, -0.0004287100000000, -0.0001778800000000 ]  - [   0.0017123000000000, -0.0000783800000000, -0.0000730300000000 ]  - [   0.0017075300000000, -0.0104942900000000, -0.0007247100000000 ]  - [  -0.0018166300000000,  0.0014775800000000, -0.0000925400000000 ]  - [  -0.0012088900000000,  0.0017761200000000,  0.0001634400000000 ]  - [  -0.0020877600000000, -0.0089719900000000, -0.0033393400000000 ]  - [  -0.0023509600000000, -0.0035297400000000,  0.0038558000000000 ]  - [  -0.0003447700000000,  0.0014008400000000, -0.0016763400000000 ]  - [  -0.0009715000000000,  0.0001911200000000,  0.0001979300000000 ]  - [   0.0024851800000000, -0.0004287800000000, -0.0011641000000000 ]  - [  -0.0031845000000000,  0.0039771700000000,  0.0129775100000000 ]  - [  -0.0018132800000000, -0.0004718500000000, -0.0011827100000000 ]  - [   0.0001847800000000,  0.0005068600000000, -0.0002059400000000 ]  - [  -0.0001005200000000, -0.0008598200000000,  0.0000053900000000 ]  - [   0.0061350800000000,  0.0014562400000000, -0.0016259200000000 ]  - [  -0.0015789100000000,  0.0000030200000000, -0.0001464100000000 ]  - [  -0.0006011600000000,  0.0011721600000000,  0.0002001900000000 ]  - [  -0.0006880900000000, -0.0010040900000000, -0.0010323000000000 ]  - [   0.0003035700000000, -0.0001500900000000,  0.0000944300000000 ]  - [  -0.0004278400000000, -0.0000393200000000,  0.0003767200000000 ]  - [  -0.0006787600000000,  0.0003177300000000,  0.0012572200000000 ]  - [  -0.0003633500000000, -0.0004790000000000, -0.0009485500000000 ]  - [   0.0001888900000000,  0.0001806300000000,  0.0001899200000000 ]  - [   0.0001467300000000, -0.0004464300000000,  0.0005205000000000 ]  - 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