# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ff417c06-6ebc-4724-b0b8-488cb34fb931/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 Ba2BiSbO6 / R-3 (148) / materials id 23091](https://mdr.nims.go.jp/datasets/a0917c75-87c1-4f1d-a77b-688ef478b066)

## 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:  - [     3.040649000000003,     1.755519559999998,     4.895337593333329 ] # a  - [    -3.040649029999997,     1.755519499999998,     4.895337593333329 ] # b  - [     0.000000030000003,    -3.511039060000002,     4.895337593333329 ] # c  points:  - symbol: O  # 1    coordinates: [  0.218658410000000,  0.728650010000001,  0.316737570000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.316737570000000,  0.218658400000000,  0.728650020000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.728650020000000,  0.316737560000000,  0.218658410000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.781341600000000,  0.271349990000001,  0.683262440000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.271349990000000,  0.683262440000001,  0.781341600000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.683262440000000,  0.781341600000001,  0.271349990000000 ]    mass: 15.999400  - symbol: Sb # 7    coordinates: [  0.500000000000000,  0.500000010000001,  0.500000000000000 ]    mass: 121.760000  - symbol: Ba # 8    coordinates: [  0.251174240000000,  0.251174250000003,  0.251174240000000 ]    mass: 137.327000  - symbol: Ba # 9    coordinates: [  0.748825750000000,  0.748825760000001,  0.748825750000000 ]    mass: 137.327000  - symbol: Bi # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [     0.164438576989735,     0.094938658491168,     0.068092001210964 ] # a*  - [    -0.164438578863125,     0.094938655681084,     0.068092001210965 ] # b*  - [     0.000000001873389,    -0.189877314172252,     0.068092001210964 ] # c*unit_cell:  lattice:  - [     6.081298030000000,     0.000000060000000,     0.000000000000000 ] # a  - [    -3.040649060000000,     5.266558560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.686012780000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.130643080000000,  0.771277760000000,  0.088015330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.228722240000000,  0.359365310000000,  0.088015330000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.640634690000000,  0.869356920000000,  0.088015330000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.536023590000000,  0.562055570000000,  0.245318010000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.026031980000000,  0.463976410000000,  0.245318010000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.437944430000000,  0.973968020000000,  0.245318010000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.797309740000000,  0.104611100000000,  0.421348660000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.895388900000000,  0.692698650000000,  0.421348660000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.307301350000000,  0.202690260000000,  0.421348660000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 10    coordinates: [  0.202690260000000,  0.895388900000000,  0.578651340000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 11    coordinates: [  0.692698650000000,  0.797309740000000,  0.578651340000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 12    coordinates: [  0.104611100000000,  0.307301350000000,  0.578651340000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.463976410000000,  0.437944430000000,  0.754681990000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.562055570000000,  0.026031980000000,  0.754681990000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.973968020000000,  0.536023590000000,  0.754681990000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.869356920000000,  0.228722240000000,  0.911984670000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.359365310000000,  0.130643080000000,  0.911984670000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.771277760000000,  0.640634690000000,  0.911984670000000 ]    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,  0.917840910000000 ]    mass: 137.327000    reduced_to: 22  - symbol: Ba # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.415492420000000 ]    mass: 137.327000    reduced_to: 23  - symbol: Ba # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.251174250000000 ]    mass: 137.327000    reduced_to: 22  - symbol: Ba # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.748825750000000 ]    mass: 137.327000    reduced_to: 23  - symbol: Ba # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.584507580000000 ]    mass: 137.327000    reduced_to: 22  - symbol: Ba # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.082159090000000 ]    mass: 137.327000    reduced_to: 23  - symbol: Bi # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 28  - symbol: Bi # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 208.980400    reduced_to: 28  - symbol: Bi # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 208.980400    reduced_to: 28supercell:  lattice:  - [    12.162596060000000,     0.000000120000000,     0.000000000000000 ] # a  - [    -6.081298120000000,    10.533117120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.686012780000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.065321540000000,  0.385638880000000,  0.088015330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.565321540000000,  0.385638880000000,  0.088015330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.065321540000000,  0.885638880000000,  0.088015330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.565321540000000,  0.885638880000000,  0.088015330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.114361120000000,  0.179682655000000,  0.088015330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.614361120000000,  0.179682655000000,  0.088015330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.114361120000000,  0.679682655000000,  0.088015330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.614361120000000,  0.679682655000000,  0.088015330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.320317345000000,  0.434678460000000,  0.088015330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.820317345000000,  0.434678460000000,  0.088015330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.320317345000000,  0.934678460000000,  0.088015330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.820317345000000,  0.934678460000000,  0.088015330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.268011795000000,  0.281027785000000,  0.245318010000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.768011795000000,  0.281027785000000,  0.245318010000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.268011795000000,  0.781027785000000,  0.245318010000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.768011795000000,  0.781027785000000,  0.245318010000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.013015990000000,  0.231988205000000,  0.245318010000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.513015990000000,  0.231988205000000,  0.245318010000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.013015990000000,  0.731988205000000,  0.245318010000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.513015990000000,  0.731988205000000,  0.245318010000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.218972215000000,  0.486984010000000,  0.245318010000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.718972215000000,  0.486984010000000,  0.245318010000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.218972215000000,  0.986984010000000,  0.245318010000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.718972215000000,  0.986984010000000,  0.245318010000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.398654870000000,  0.052305550000000,  0.421348660000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.898654870000000,  0.052305550000000,  0.421348660000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.398654870000000,  0.552305550000000,  0.421348660000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.898654870000000,  0.552305550000000,  0.421348660000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 29    coordinates: [  0.447694450000000,  0.346349325000000,  0.421348660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.947694450000000,  0.346349325000000,  0.421348660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.447694450000000,  0.846349325000000,  0.421348660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 32    coordinates: [  0.947694450000000,  0.846349325000000,  0.421348660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 33    coordinates: [  0.153650675000000,  0.101345130000000,  0.421348660000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.653650675000000,  0.101345130000000,  0.421348660000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.153650675000000,  0.601345130000000,  0.421348660000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 36    coordinates: [  0.653650675000000,  0.601345130000000,  0.421348660000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 37    coordinates: [  0.101345130000000,  0.447694450000000,  0.578651340000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.601345130000000,  0.447694450000000,  0.578651340000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.101345130000000,  0.947694450000000,  0.578651340000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 40    coordinates: [  0.601345130000000,  0.947694450000000,  0.578651340000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 41    coordinates: [  0.346349325000000,  0.398654870000000,  0.578651340000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.846349325000000,  0.398654870000000,  0.578651340000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.346349325000000,  0.898654870000000,  0.578651340000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 44    coordinates: [  0.846349325000000,  0.898654870000000,  0.578651340000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 45    coordinates: [  0.052305550000000,  0.153650675000000,  0.578651340000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.552305550000000,  0.153650675000000,  0.578651340000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.052305550000000,  0.653650675000000,  0.578651340000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 48    coordinates: [  0.552305550000000,  0.653650675000000,  0.578651340000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 49    coordinates: [  0.231988205000000,  0.218972215000000,  0.754681990000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.731988205000000,  0.218972215000000,  0.754681990000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 51    coordinates: [  0.231988205000000,  0.718972215000000,  0.754681990000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 52    coordinates: [  0.731988205000000,  0.718972215000000,  0.754681990000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 53    coordinates: [  0.281027785000000,  0.013015990000000,  0.754681990000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.781027785000000,  0.013015990000000,  0.754681990000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 55    coordinates: [  0.281027785000000,  0.513015990000000,  0.754681990000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 56    coordinates: [  0.781027785000000,  0.513015990000000,  0.754681990000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 57    coordinates: [  0.486984010000000,  0.268011795000000,  0.754681990000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.986984010000000,  0.268011795000000,  0.754681990000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 59    coordinates: [  0.486984010000000,  0.768011795000000,  0.754681990000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 60    coordinates: [  0.986984010000000,  0.768011795000000,  0.754681990000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 61    coordinates: [  0.434678460000000,  0.114361120000000,  0.911984670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.934678460000000,  0.114361120000000,  0.911984670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 63    coordinates: [  0.434678460000000,  0.614361120000000,  0.911984670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 64    coordinates: [  0.934678460000000,  0.614361120000000,  0.911984670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 65    coordinates: [  0.179682655000000,  0.065321540000000,  0.911984670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.679682655000000,  0.065321540000000,  0.911984670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 67    coordinates: [  0.179682655000000,  0.565321540000000,  0.911984670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 68    coordinates: [  0.679682655000000,  0.565321540000000,  0.911984670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 69    coordinates: [  0.385638880000000,  0.320317345000000,  0.911984670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.885638880000000,  0.320317345000000,  0.911984670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 71    coordinates: [  0.385638880000000,  0.820317345000000,  0.911984670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 72    coordinates: [  0.885638880000000,  0.820317345000000,  0.911984670000000 ]    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,  0.917840910000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 86    coordinates: [  0.666666665000000,  0.333333335000000,  0.917840910000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 87    coordinates: [  0.166666665000000,  0.833333335000000,  0.917840910000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 88    coordinates: [  0.666666665000000,  0.833333335000000,  0.917840910000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 89    coordinates: [  0.166666665000000,  0.333333335000000,  0.415492420000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 90    coordinates: [  0.666666665000000,  0.333333335000000,  0.415492420000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 91    coordinates: [  0.166666665000000,  0.833333335000000,  0.415492420000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 92    coordinates: [  0.666666665000000,  0.833333335000000,  0.415492420000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 93    coordinates: [  0.000000000000000,  0.000000000000000,  0.251174250000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 94    coordinates: [  0.500000000000000,  0.000000000000000,  0.251174250000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 95    coordinates: [  0.000000000000000,  0.500000000000000,  0.251174250000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 96    coordinates: [  0.500000000000000,  0.500000000000000,  0.251174250000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.748825750000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 98    coordinates: [  0.500000000000000,  0.000000000000000,  0.748825750000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.748825750000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.748825750000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 101    coordinates: [  0.333333335000000,  0.166666665000000,  0.584507580000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 102    coordinates: [  0.833333335000000,  0.166666665000000,  0.584507580000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 103    coordinates: [  0.333333335000000,  0.666666665000000,  0.584507580000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 104    coordinates: [  0.833333335000000,  0.666666665000000,  0.584507580000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 105    coordinates: [  0.333333335000000,  0.166666665000000,  0.082159090000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 106    coordinates: [  0.833333335000000,  0.166666665000000,  0.082159090000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 107    coordinates: [  0.333333335000000,  0.666666665000000,  0.082159090000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 108    coordinates: [  0.833333335000000,  0.666666665000000,  0.082159090000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Bi # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 110    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 111    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 112    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 113    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 114    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 115    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 116    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 117    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 118    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 119    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 208.980400    reduced_to: 109  - symbol: Bi # 120    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 208.980400    reduced_to: 109born_effective_charge:- # 1 (O)  - [ -3.167982970000000,  0.540157380000000, -0.994119040000000 ]  - [  0.656209910000000, -2.266047510000000,  0.473277970000000 ]  - [ -0.929107620000000,  0.516696680000000, -2.617816240000000 ]- # 2 (O)  - [ -1.973489142340004,  0.033431423573531,  0.087188775441099 ]  - [  0.149483951962011, -3.460541337659995, -1.097571326170402 ]  - [  0.017081358688087, -1.062979143588894, -2.617816240000001 ]- # 3 (O)  - [ -3.009573607890098, -0.747667599788960,  0.906930264558901 ]  - [ -0.631615066277803, -2.424456872109901,  0.624293356170402 ]  - [  0.912026261311913,  0.546282463588894, -2.617816240000001 ]- # 4 (O)  - [ -3.167982970000000,  0.540157380000000, -0.994119040000000 ]  - [  0.656209910000000, -2.266047510000000,  0.473277970000000 ]  - [ -0.929107620000000,  0.516696680000000, -2.617816240000000 ]- # 5 (O)  - [ -3.009573607890098, -0.747667599788960,  0.906930264558901 ]  - [ -0.631615066277803, -2.424456872109901,  0.624293356170402 ]  - [  0.912026261311913,  0.546282463588894, -2.617816240000001 ]- # 6 (O)  - [ -1.973489142340004,  0.033431423573531,  0.087188775441099 ]  - [  0.149483951962011, -3.460541337659995, -1.097571326170402 ]  - [  0.017081358688087, -1.062979143588894, -2.617816240000001 ]- # 7 (Sb)  - [  5.787967030000000,  0.591727720000000,  0.000000000000000 ]  - [ -0.591727720000000,  5.787967040000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.901095540000000 ]- # 8 (Ba)  - [  2.776711240000000, -0.010181440000000, -0.000000000000000 ]  - [  0.010181440000000,  2.776711240000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.606616940000000 ]- # 9 (Ba)  - [  2.776711240000000, -0.010181440000000, -0.000000000000000 ]  - [  0.010181440000000,  2.776711240000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.606616940000000 ]- # 10 (Bi)  - [  4.960701960000000, -0.223207230000000, -0.000000000000000 ]  - [  0.223207230000000,  4.960701960000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  4.592568000000000 ]dielectric_constant:  - [  5.577197920000000, -0.000006570000000,  0.000000000000000 ]  - [  0.000006580000000,  5.577197920000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.182536300000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000986631,  0.0000000000000000 ]  forces:  - [  -0.1170841000000000,  0.0307299000000000, -0.0650905800000000 ]  - [   0.0036023900000000, -0.0003833200000000,  0.0007551000000000 ]  - [   0.0010367200000000, -0.0018397300000000,  0.0000761400000000 ]  - [   0.0004176700000000,  0.0019908600000000, -0.0005511700000000 ]  - [   0.0070042100000000, -0.0150371000000000, -0.0013372400000000 ]  - [   0.0018154300000000,  0.0009482100000000, -0.0001377600000000 ]  - [  -0.0016093200000000, -0.0057285800000000, -0.0041941700000000 ]  - [   0.0009231600000000,  0.0013468500000000,  0.0001795100000000 ]  - [   0.0230336600000000,  0.0058772600000000, -0.0016351500000000 ]  - [   0.0067473500000000,  0.0008917900000000, -0.0022279000000000 ]  - [   0.0000784400000000, -0.0008520100000000, -0.0004469600000000 ]  - [  -0.0016146600000000,  0.0010254000000000,  0.0000599500000000 ]  - [   0.0036720500000000, -0.0019721200000000,  0.0037077600000000 ]  - [   0.0001411500000000,  0.0015484000000000, -0.0027653400000000 ]  - [  -0.0019327100000000,  0.0001602200000000, -0.0015794800000000 ]  - [   0.0006616400000000, -0.0001972500000000,  0.0000425800000000 ]  - [  -0.0048927300000000, -0.0025752800000000,  0.0032072400000000 ]  - [   0.0010647300000000,  0.0001830500000000, -0.0002424100000000 ]  - [   0.0006276200000000, -0.0009666200000000, -0.0006574500000000 ]  - [   0.0006895200000000,  0.0009040500000000, -0.0003146500000000 ]  - [   0.0006385400000000,  0.0058166500000000,  0.0104975600000000 ]  - [   0.0013952800000000, -0.0004972400000000, -0.0011175400000000 ]  - [   0.0002307300000000, -0.0006670700000000, -0.0001267900000000 ]  - [  -0.0001227500000000,  0.0005352500000000, -0.0009483000000000 ]  - [   0.0001750200000000, -0.0001545200000000,  0.0004406600000000 ]  - [  -0.0001825800000000, -0.0001276600000000,  0.0002878400000000 ]  - [   0.0006810600000000, -0.0001351000000000,  0.0008891500000000 ]  - [   0.0002997700000000, -0.0001374200000000, -0.0007087600000000 ]  - [   0.0003673800000000,  0.0000925800000000,  0.0005075600000000 ]  - [  -0.0004609200000000,  0.0006009300000000, -0.0000081200000000 ]  - [  -0.0000399900000000,  0.0022311900000000,  0.0016508500000000 ]  - [   0.0000882100000000, -0.0005329100000000,  0.0000767700000000 ]  - [  -0.0000360600000000, -0.0004075400000000,  0.0004371100000000 ]  - [  -0.0007748000000000, -0.0000502800000000,  0.0006438400000000 ]  - [  -0.0013453900000000, -0.0003605800000000,  0.0003129300000000 ]  - [   0.0006747500000000,  0.0002185100000000,  0.0001506500000000 ]  - [  -0.0003613300000000,  0.0001504700000000,  0.0004232100000000 ]  - [   0.0006266700000000, -0.0001811100000000,  0.0004561500000000 ]  - [   0.0002427300000000, -0.0003546900000000,  0.0004550600000000 ]  - [   0.0001650000000000,  0.0001218200000000,  0.0005959900000000 ]  - [  -0.0000741400000000, -0.0001090900000000,  0.0004893200000000 ]  - [  -0.0001304800000000,  0.0000906000000000,  0.0003360800000000 ]  - [  -0.0007131200000000, -0.0003343900000000,  0.0008997000000000 ]  - [   0.0001377800000000, -0.0000882400000000,  0.0001531500000000 ]  - [  -0.0000935400000000, -0.0000673900000000,  0.0003753900000000 ]  - [  -0.0000266300000000,  0.0007284600000000,  0.0007971800000000 ]  - [  -0.0001970400000000,  0.0000357300000000,  0.0004604400000000 ]  - [   0.0001582800000000,  0.0001012900000000,  0.0002450600000000 ]  - [   0.0002949000000000, -0.0004667700000000, -0.0010545200000000 ]  - [   0.0006846600000000,  0.0002866500000000,  0.0014238900000000 ]  - [  -0.0001789500000000, -0.0002833900000000,  0.0004817400000000 ]  - [   0.0001707900000000,  0.0000206900000000, -0.0002913700000000 ]  - [   0.0002183300000000, -0.0004806200000000, -0.0000479500000000 ]  - [  -0.0001820900000000,  0.0003241400000000,  0.0002909800000000 ]  - [  -0.0005205100000000,  0.0008389000000000,  0.0001895800000000 ]  - [   0.0011068000000000,  0.0011333500000000,  0.0014776100000000 ]  - [   0.0007565000000000,  0.0001487700000000, -0.0002507900000000 ]  - [  -0.0014743200000000, -0.0000169000000000,  0.0006250100000000 ]  - [  -0.0001848000000000,  0.0002275400000000, -0.0000040500000000 ]  - [  -0.0005366800000000, -0.0019376200000000,  0.0025378500000000 ]  - [   0.0009910700000000, -0.0001821100000000, -0.0000303100000000 ]  - [  -0.0029045900000000,  0.0006594700000000, -0.0004320600000000 ]  - [  -0.0018970000000000,  0.0010908800000000, -0.0014468000000000 ]  - [   0.0166235800000000, -0.0095397100000000,  0.0125750500000000 ]  - [   0.0005354600000000, -0.0008766200000000, -0.0006125200000000 ]  - [   0.0007108400000000,  0.0013858900000000,  0.0005349400000000 ]  - [  -0.0073884200000000, -0.0006456600000000,  0.0016928300000000 ]  - [   0.0059377300000000,  0.0023800700000000, -0.0030266000000000 ]  - [   0.0010203700000000, -0.0012081400000000, -0.0012330800000000 ]  - [   0.0003785700000000,  0.0051063600000000,  0.0052603200000000 ]  - [  -0.0004940900000000,  0.0002806500000000, -0.0001989400000000 ]  - [   0.0017529100000000, -0.0047835400000000, -0.0021944000000000 ]  - [   0.0602555200000000, -0.0145813500000000,  0.0297863600000000 ]  - [  -0.0058989100000000, -0.0020912000000000,  0.0030423400000000 ]  - [  -0.0003314500000000,  0.0038504700000000,  0.0024281100000000 ]  - [  -0.0004878100000000, -0.0020000300000000,  0.0006150000000000 ]  - [  -0.0001787000000000,  0.0005819800000000, -0.0007516400000000 ]  - [   0.0006057800000000, -0.0007127800000000, -0.0016338200000000 ]  - [   0.0010482800000000, -0.0001628100000000, -0.0004591200000000 ]  - [  -0.0010204400000000,  0.0000130900000000, -0.0010698000000000 ]  - [  -0.0016134100000000,  0.0012853600000000,  0.0011026800000000 ]  - [   0.0023839600000000, -0.0036870500000000, -0.0031926000000000 ]  - [   0.0024210800000000,  0.0004902900000000, -0.0007847300000000 ]  - [  -0.0080080500000000,  0.0011888400000000, -0.0031679400000000 ]  - [   0.0031238500000000,  0.0002067000000000,  0.0046791600000000 ]  - [  -0.0029847900000000, -0.0009346500000000, -0.0007308600000000 ]  - [   0.0006208400000000,  0.0025623600000000, -0.0002727800000000 ]  - [   0.0000097600000000, -0.0008250400000000,  0.0000933500000000 ]  - [   0.0001218100000000,  0.0005008400000000, -0.0016642900000000 ]  - [  -0.0003687000000000, -0.0003576400000000,  0.0001954800000000 ]  - [   0.0003507500000000,  0.0003161300000000, -0.0000632000000000 ]  - [  -0.0004164700000000, -0.0000779900000000, -0.0001578100000000 ]  - [   0.0000709400000000,  0.0019062400000000, -0.0008633400000000 ]  - [  -0.0002187600000000, -0.0005521900000000,  0.0006930300000000 ]  - [   0.0028021600000000,  0.0012525100000000,  0.0037837700000000 ]  - [  -0.0024094400000000, -0.0006450700000000, -0.0015735000000000 ]  - [   0.0000367500000000,  0.0006002500000000,  0.0000526300000000 ]  - [  -0.0001651700000000, -0.0002289100000000, -0.0003425500000000 ]  - [   0.0009048300000000, -0.0001256400000000, -0.0023084700000000 ]  - [  -0.0003757500000000, -0.0001463500000000,  0.0004259300000000 ]  - [  -0.0001711800000000,  0.0001109800000000, -0.0002239200000000 ]  - [   0.0001350000000000, -0.0002387500000000, -0.0005048100000000 ]  - [   0.0002613400000000, -0.0000020800000000, -0.0005537600000000 ]  - [  -0.0003511600000000,  0.0001412600000000, -0.0004014700000000 ]  - [  -0.0033262800000000,  0.0015015100000000,  0.0002700500000000 ]  - [   0.0069964700000000,  0.0017996000000000,  0.0008987400000000 ]  - [   0.0018588500000000, -0.0059194700000000,  0.0010941100000000 ]  - [  -0.0024601100000000,  0.0016078400000000,  0.0010070300000000 ]  - [   0.0023313200000000,  0.0068985200000000,  0.0044468600000000 ]  - [  -0.0011566900000000, -0.0012305200000000,  0.0000586100000000 ]  - [   0.0107921500000000, -0.0010433400000000,  0.0036132500000000 ]  - [  -0.0085330200000000, -0.0037420500000000,  0.0061488200000000 ]  - [  -0.0015242100000000,  0.0008666800000000, -0.0009034300000000 ]  - [   0.0034770200000000, -0.0002316400000000,  0.0002162300000000 ]  - [   0.0006766000000000, -0.0047217500000000, -0.0026758900000000 ]  - [  -0.0011271100000000,  0.0007334900000000,  0.0005356100000000 ]  - [   0.0008670600000000, -0.0002133900000000, -0.0000251600000000 ]  - [  -0.0008846200000000, -0.0006176300000000, -0.0010956800000000 ]  - [   0.0009103800000000,  0.0008344300000000, -0.0011152800000000 ]  - [  -0.0001759300000000, -0.0001946500000000, -0.0004378900000000 ]- atom:    1  displacement:    [  -0.0100000000000000, -0.0000000000986631,  0.0000000000000000 ]  forces:  - [   0.1142418300000000, -0.0297192600000000,  0.0628684600000000 ]  - [  -0.0036278400000000,  0.0003609600000000, -0.0007593600000000 ]  - [  -0.0010603700000000,  0.0018194500000000, -0.0000818100000000 ]  - [  -0.0004496800000000, -0.0020111000000000,  0.0005469400000000 ]  - [  -0.0069555000000000,  0.0148316700000000,  0.0012804200000000 ]  - [  -0.0017828500000000, -0.0009785200000000,  0.0001307500000000 ]  - [   0.0016541300000000,  0.0056950100000000,  0.0042038000000000 ]  - [  -0.0008965500000000, -0.0013495300000000, -0.0001808300000000 ]  - [  -0.0226040900000000, -0.0057046700000000,  0.0015522100000000 ]  - [  -0.0067972400000000, -0.0008278800000000,  0.0021954200000000 ]  - [  -0.0000763400000000,  0.0008829100000000,  0.0004418000000000 ]  - [   0.0016179000000000, -0.0009916800000000, -0.0000619400000000 ]  - [  -0.0036768100000000,  0.0019944800000000, -0.0037124900000000 ]  - [  -0.0001047500000000, -0.0015410600000000,  0.0027826600000000 ]  - [   0.0019668900000000, -0.0001521000000000,  0.0015906500000000 ]  - [  -0.0006379700000000,  0.0002159200000000, -0.0000343000000000 ]  - [   0.0048170000000000,  0.0025876700000000, -0.0032596900000000 ]  - [  -0.0010641200000000, -0.0002158100000000,  0.0002500900000000 ]  - [  -0.0006260700000000,  0.0009328500000000,  0.0006646400000000 ]  - [  -0.0006978000000000, -0.0009340900000000,  0.0003236000000000 ]  - [  -0.0007239800000000, -0.0057396800000000, -0.0104487600000000 ]  - [  -0.0014197400000000,  0.0005168500000000,  0.0011323900000000 ]  - [  -0.0002562900000000,  0.0006794700000000,  0.0001321100000000 ]  - [   0.0000975900000000, -0.0005136200000000,  0.0009575400000000 ]  - [  -0.0001951200000000,  0.0001392500000000, -0.0004586100000000 ]  - [   0.0001540900000000,  0.0001199500000000, -0.0003135700000000 ]  - [  -0.0007124200000000,  0.0001226700000000, -0.0009115400000000 ]  - [  -0.0003198400000000,  0.0001212100000000,  0.0006878100000000 ]  - [  -0.0003456200000000, -0.0001084800000000, -0.0005260700000000 ]  - [   0.0004871800000000, -0.0006226600000000, -0.0000185700000000 ]  - 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