# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/39579362-6595-4efe-92fc-d9418251d961/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 SrNb2O4 / Pbcm (57) / materials id 768342](https://mdr.nims.go.jp/datasets/ee00a2f4-7e0a-4379-ab95-0b0c640d215d)

## 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: "Pbcm"  number: 57  Hall_symbol: "-P 2c 2b"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.098159730000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.476895030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.888479520000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.697059840000000,  0.004084210000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.697059840000000,  0.495915790000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 3    coordinates: [  0.302940160000000,  0.504084210000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 4    coordinates: [  0.302940160000000,  0.995915790000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Nb # 5    coordinates: [  0.845420870000000,  0.250000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 6    coordinates: [  0.845420870000000,  0.250000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 7    coordinates: [  0.657057010000000,  0.747269350000000,  0.750000000000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.657057010000000,  0.752730650000000,  0.250000000000000 ]    mass: 92.906380  - symbol: Nb # 9    coordinates: [  0.342942990000000,  0.247269350000000,  0.750000000000000 ]    mass: 92.906380  - symbol: Nb # 10    coordinates: [  0.342942990000000,  0.252730650000000,  0.250000000000000 ]    mass: 92.906380  - symbol: Nb # 11    coordinates: [  0.154579130000000,  0.750000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 12    coordinates: [  0.154579130000000,  0.750000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: O  # 13    coordinates: [  0.987465350000000,  0.645139930000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.987465350000000,  0.854860070000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.988298440000000,  0.851883320000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.988298440000000,  0.648116680000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.509200720000000,  0.143547440000000,  0.495185600000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.509200720000000,  0.143547440000000,  0.004814400000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.509200720000000,  0.356452560000000,  0.995185600000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.509200720000000,  0.356452560000000,  0.504814400000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.490799280000000,  0.643547440000000,  0.495185600000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.490799280000000,  0.856452560000000,  0.995185600000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.490799280000000,  0.856452560000000,  0.504814400000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.490799280000000,  0.643547440000000,  0.004814400000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.011701560000000,  0.148116680000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.011701560000000,  0.351883320000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.012534650000000,  0.145139930000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.012534650000000,  0.354860070000000,  0.250000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.196149209314789,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.080148145640046,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.169823126089432 ] # c*unit_cell:  lattice:  - [     5.098159730000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.476895030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.888479520000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.697059840000000,  0.004084210000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.697059840000000,  0.495915790000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.302940160000000,  0.504084210000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.302940160000000,  0.995915790000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Nb # 5    coordinates: [  0.845420870000000,  0.250000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 6    coordinates: [  0.845420870000000,  0.250000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Nb # 7    coordinates: [  0.657057010000000,  0.747269350000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 8    coordinates: [  0.657057010000000,  0.752730650000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 8  - symbol: Nb # 9    coordinates: [  0.342942990000000,  0.247269350000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 10    coordinates: [  0.342942990000000,  0.252730650000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.154579130000000,  0.750000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.154579130000000,  0.750000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.987465350000000,  0.645139930000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.987465350000000,  0.854860070000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.988298440000000,  0.851883320000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.988298440000000,  0.648116680000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.509200720000000,  0.143547440000000,  0.495185600000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.509200720000000,  0.143547440000000,  0.004814400000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.509200720000000,  0.356452560000000,  0.995185600000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.509200720000000,  0.356452560000000,  0.504814400000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.490799280000000,  0.643547440000000,  0.495185600000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.490799280000000,  0.856452560000000,  0.995185600000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.490799280000000,  0.856452560000000,  0.504814400000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.490799280000000,  0.643547440000000,  0.004814400000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.011701560000000,  0.148116680000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.011701560000000,  0.351883320000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.012534650000000,  0.145139930000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.012534650000000,  0.354860070000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [    10.196319460000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.476895030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.776959039999999 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.348529920000000,  0.004084210000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.848529920000000,  0.004084210000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 3    coordinates: [  0.348529920000000,  0.004084210000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.848529920000000,  0.004084210000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 5    coordinates: [  0.348529920000000,  0.495915790000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.848529920000000,  0.495915790000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 7    coordinates: [  0.348529920000000,  0.495915790000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 8    coordinates: [  0.848529920000000,  0.495915790000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 9    coordinates: [  0.151470080000000,  0.504084210000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.651470080000000,  0.504084210000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 11    coordinates: [  0.151470080000000,  0.504084210000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 12    coordinates: [  0.651470080000000,  0.504084210000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 13    coordinates: [  0.151470080000000,  0.995915790000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 14    coordinates: [  0.651470080000000,  0.995915790000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 15    coordinates: [  0.151470080000000,  0.995915790000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 16    coordinates: [  0.651470080000000,  0.995915790000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Nb # 17    coordinates: [  0.422710435000000,  0.250000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 18    coordinates: [  0.922710435000000,  0.250000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 19    coordinates: [  0.422710435000000,  0.250000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 20    coordinates: [  0.922710435000000,  0.250000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 21    coordinates: [  0.422710435000000,  0.250000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 22    coordinates: [  0.922710435000000,  0.250000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 23    coordinates: [  0.422710435000000,  0.250000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 24    coordinates: [  0.922710435000000,  0.250000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 25    coordinates: [  0.328528505000000,  0.747269350000000,  0.375000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 26    coordinates: [  0.828528505000000,  0.747269350000000,  0.375000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 27    coordinates: [  0.328528505000000,  0.747269350000000,  0.875000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 28    coordinates: [  0.828528505000000,  0.747269350000000,  0.875000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 29    coordinates: [  0.328528505000000,  0.752730650000000,  0.125000000000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 30    coordinates: [  0.828528505000000,  0.752730650000000,  0.125000000000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 31    coordinates: [  0.328528505000000,  0.752730650000000,  0.625000000000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 32    coordinates: [  0.828528505000000,  0.752730650000000,  0.625000000000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 33    coordinates: [  0.171471495000000,  0.247269350000000,  0.375000000000000 ]    mass: 92.906380    reduced_to: 33  - symbol: Nb # 34    coordinates: [  0.671471495000000,  0.247269350000000,  0.375000000000000 ]    mass: 92.906380    reduced_to: 33  - symbol: Nb # 35    coordinates: [  0.171471495000000,  0.247269350000000,  0.875000000000000 ]    mass: 92.906380    reduced_to: 33  - symbol: Nb # 36    coordinates: [  0.671471495000000,  0.247269350000000,  0.875000000000000 ]    mass: 92.906380    reduced_to: 33  - symbol: Nb # 37    coordinates: [  0.171471495000000,  0.252730650000000,  0.125000000000000 ]    mass: 92.906380    reduced_to: 37  - symbol: Nb # 38    coordinates: [  0.671471495000000,  0.252730650000000,  0.125000000000000 ]    mass: 92.906380    reduced_to: 37  - symbol: Nb # 39    coordinates: [  0.171471495000000,  0.252730650000000,  0.625000000000000 ]    mass: 92.906380    reduced_to: 37  - symbol: Nb # 40    coordinates: [  0.671471495000000,  0.252730650000000,  0.625000000000000 ]    mass: 92.906380    reduced_to: 37  - symbol: Nb # 41    coordinates: [  0.077289565000000,  0.750000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 41  - symbol: Nb # 42    coordinates: [  0.577289565000000,  0.750000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 41  - symbol: Nb # 43    coordinates: [  0.077289565000000,  0.750000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 41  - symbol: Nb # 44    coordinates: [  0.577289565000000,  0.750000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 41  - symbol: Nb # 45    coordinates: [  0.077289565000000,  0.750000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 45  - symbol: Nb # 46    coordinates: [  0.577289565000000,  0.750000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 45  - symbol: Nb # 47    coordinates: [  0.077289565000000,  0.750000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 45  - symbol: Nb # 48    coordinates: [  0.577289565000000,  0.750000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.493732675000000,  0.645139930000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.993732675000000,  0.645139930000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.493732675000000,  0.645139930000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.993732675000000,  0.645139930000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.493732675000000,  0.854860070000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.993732675000000,  0.854860070000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.493732675000000,  0.854860070000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.993732675000000,  0.854860070000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.494149220000000,  0.851883320000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.994149220000000,  0.851883320000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.494149220000000,  0.851883320000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.994149220000000,  0.851883320000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.494149220000000,  0.648116680000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.994149220000000,  0.648116680000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.494149220000000,  0.648116680000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.994149220000000,  0.648116680000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.254600360000000,  0.143547440000000,  0.247592800000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.754600360000000,  0.143547440000000,  0.247592800000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.254600360000000,  0.143547440000000,  0.747592800000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.754600360000000,  0.143547440000000,  0.747592800000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.254600360000000,  0.143547440000000,  0.002407200000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.754600360000000,  0.143547440000000,  0.002407200000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.254600360000000,  0.143547440000000,  0.502407200000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.754600360000000,  0.143547440000000,  0.502407200000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.254600360000000,  0.356452560000000,  0.497592800000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.754600360000000,  0.356452560000000,  0.497592800000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.254600360000000,  0.356452560000000,  0.997592800000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.754600360000000,  0.356452560000000,  0.997592800000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.254600360000000,  0.356452560000000,  0.252407200000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.754600360000000,  0.356452560000000,  0.252407200000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 79    coordinates: [  0.254600360000000,  0.356452560000000,  0.752407200000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 80    coordinates: [  0.754600360000000,  0.356452560000000,  0.752407200000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 81    coordinates: [  0.245399640000000,  0.643547440000000,  0.247592800000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.745399640000000,  0.643547440000000,  0.247592800000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.245399640000000,  0.643547440000000,  0.747592800000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.745399640000000,  0.643547440000000,  0.747592800000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.245399640000000,  0.856452560000000,  0.497592800000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.745399640000000,  0.856452560000000,  0.497592800000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 87    coordinates: [  0.245399640000000,  0.856452560000000,  0.997592800000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 88    coordinates: [  0.745399640000000,  0.856452560000000,  0.997592800000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 89    coordinates: [  0.245399640000000,  0.856452560000000,  0.252407200000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.745399640000000,  0.856452560000000,  0.252407200000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.245399640000000,  0.856452560000000,  0.752407200000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.745399640000000,  0.856452560000000,  0.752407200000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.245399640000000,  0.643547440000000,  0.002407200000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 94    coordinates: [  0.745399640000000,  0.643547440000000,  0.002407200000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 95    coordinates: [  0.245399640000000,  0.643547440000000,  0.502407200000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 96    coordinates: [  0.745399640000000,  0.643547440000000,  0.502407200000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 97    coordinates: [  0.005850780000000,  0.148116680000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.505850780000000,  0.148116680000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.005850780000000,  0.148116680000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.505850780000000,  0.148116680000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.005850780000000,  0.351883320000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 102    coordinates: [  0.505850780000000,  0.351883320000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 103    coordinates: [  0.005850780000000,  0.351883320000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 104    coordinates: [  0.505850780000000,  0.351883320000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 105    coordinates: [  0.006267325000000,  0.145139930000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 106    coordinates: [  0.506267325000000,  0.145139930000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 107    coordinates: [  0.006267325000000,  0.145139930000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 108    coordinates: [  0.506267325000000,  0.145139930000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 109    coordinates: [  0.006267325000000,  0.354860070000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 110    coordinates: [  0.506267325000000,  0.354860070000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 111    coordinates: [  0.006267325000000,  0.354860070000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 112    coordinates: [  0.506267325000000,  0.354860070000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 109born_effective_charge:- # 1 (Sr)  - [  2.027884150000000,  0.012143480000000,  0.000000000000000 ]  - [  0.028496670000000,  4.421241970000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.973298040000000 ]- # 2 (Sr)  - [  2.027884150000000, -0.012143480000000,  0.000000000000000 ]  - [ -0.028496670000000,  4.421241970000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.973298040000000 ]- # 3 (Sr)  - [  2.027884150000000, -0.012143480000000,  0.000000000000000 ]  - [ -0.028496670000000,  4.421241970000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.973298040000000 ]- # 4 (Sr)  - [  2.027884150000000,  0.012143480000000,  0.000000000000000 ]  - [  0.028496670000000,  4.421241970000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.973298040000000 ]- # 5 (Nb)  - [  2.156164790000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.075991300000000, -0.141163340000000 ]  - [  0.000000000000000, -0.237353840000000,  2.372733030000000 ]- # 6 (Nb)  - [  2.156164790000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.075991300000000,  0.141163340000000 ]  - [  0.000000000000000,  0.237353840000000,  2.372733030000000 ]- # 7 (Nb)  - [  2.455903470000000, -0.098030870000000,  0.000000000000000 ]  - [ -0.038811200000000,  1.038944050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.261096960000000 ]- # 8 (Nb)  - [  2.455903470000000,  0.098030870000000,  0.000000000000000 ]  - [  0.038811200000000,  1.038944050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.261096960000000 ]- # 9 (Nb)  - [  2.455903470000000,  0.098030870000000,  0.000000000000000 ]  - [  0.038811200000000,  1.038944050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.261096960000000 ]- # 10 (Nb)  - [  2.455903470000000, -0.098030870000000,  0.000000000000000 ]  - [ -0.038811200000000,  1.038944050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.261096960000000 ]- # 11 (Nb)  - [  2.156164790000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.075991300000000, -0.141163340000000 ]  - [  0.000000000000000, -0.237353840000000,  2.372733030000000 ]- # 12 (Nb)  - [  2.156164790000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.075991300000000,  0.141163340000000 ]  - [  0.000000000000000,  0.237353840000000,  2.372733030000000 ]- # 13 (O)  - [ -1.775655160000000,  0.231604250000000,  0.000000000000000 ]  - [  0.249827520000000, -1.534316290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.661025930000000 ]- # 14 (O)  - [ -1.775655160000000, -0.231604250000000,  0.000000000000000 ]  - [ -0.249827520000000, -1.534316290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.661025930000000 ]- # 15 (O)  - [ -1.761004700000000,  0.337744830000000,  0.000000000000000 ]  - [  0.262403630000000, -1.515316820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.563195510000000 ]- # 16 (O)  - [ -1.761004700000000, -0.337744830000000,  0.000000000000000 ]  - [ -0.262403630000000, -1.515316820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.563195510000000 ]- # 17 (O)  - [ -1.551646260000000, -0.034360970000000, -0.065915900000000 ]  - [ -0.016392890000000, -1.743272100000000, -0.043556920000000 ]  - [ -0.086664340000000, -0.051189370000000, -1.691453290000000 ]- # 18 (O)  - [ -1.551646260000000, -0.034360970000000,  0.065915900000000 ]  - [ -0.016392890000000, -1.743272100000000,  0.043556920000000 ]  - [  0.086664340000000,  0.051189370000000, -1.691453290000000 ]- # 19 (O)  - [ -1.551646260000000,  0.034360970000000, -0.065915900000000 ]  - [  0.016392890000000, -1.743272100000000,  0.043556920000000 ]  - [ -0.086664340000000,  0.051189370000000, -1.691453290000000 ]- # 20 (O)  - [ -1.551646260000000,  0.034360970000000,  0.065915900000000 ]  - [  0.016392890000000, -1.743272100000000, -0.043556920000000 ]  - [  0.086664340000000, -0.051189370000000, -1.691453290000000 ]- # 21 (O)  - [ -1.551646260000000,  0.034360970000000,  0.065915900000000 ]  - [  0.016392890000000, -1.743272100000000, -0.043556920000000 ]  - [  0.086664340000000, -0.051189370000000, -1.691453290000000 ]- # 22 (O)  - [ -1.551646260000000, -0.034360970000000,  0.065915900000000 ]  - [ -0.016392890000000, -1.743272100000000,  0.043556920000000 ]  - [  0.086664340000000,  0.051189370000000, -1.691453290000000 ]- # 23 (O)  - [ -1.551646260000000, -0.034360970000000, -0.065915900000000 ]  - [ -0.016392890000000, -1.743272100000000, -0.043556920000000 ]  - [ -0.086664340000000, -0.051189370000000, -1.691453290000000 ]- # 24 (O)  - [ -1.551646260000000,  0.034360970000000, -0.065915900000000 ]  - [  0.016392890000000, -1.743272100000000,  0.043556920000000 ]  - [ -0.086664340000000,  0.051189370000000, -1.691453290000000 ]- # 25 (O)  - [ -1.761004700000000,  0.337744830000000,  0.000000000000000 ]  - [  0.262403630000000, -1.515316820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.563195510000000 ]- # 26 (O)  - [ -1.761004700000000, -0.337744830000000,  0.000000000000000 ]  - [ -0.262403630000000, -1.515316820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.563195510000000 ]- # 27 (O)  - [ -1.775655160000000, -0.231604250000000,  0.000000000000000 ]  - [ -0.249827520000000, -1.534316290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.661025930000000 ]- # 28 (O)  - [ -1.775655160000000,  0.231604250000000,  0.000000000000000 ]  - [  0.249827520000000, -1.534316290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.661025930000000 ]dielectric_constant:  - [ 10.305806590000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.525860720000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 10.192949920000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0695007200000000, -0.0009715900000000,  0.0000000000000000 ]  - [   0.0039632000000000, -0.0002394100000000,  0.0000000000000000 ]  - [  -0.0009505500000000, -0.0005078300000000,  0.0000000000000000 ]  - [  -0.0001294400000000, -0.0003533000000000,  0.0000000000000000 ]  - [  -0.0006280800000000,  0.0004725900000000, -0.0000692100000000 ]  - [  -0.0002709700000000,  0.0003551500000000,  0.0000168900000000 ]  - [  -0.0006280800000000,  0.0004725900000000,  0.0000692100000000 ]  - [  -0.0002709700000000,  0.0003551500000000, -0.0000168900000000 ]  - [   0.0002666500000000, -0.0003514400000000,  0.0000000000000000 ]  - [   0.0005036600000000, -0.0003851000000000,  0.0000000000000000 ]  - [   0.0004413800000000, -0.0002800700000000,  0.0000000000000000 ]  - [   0.0004870700000000, -0.0003160000000000,  0.0000000000000000 ]  - [   0.0035606200000000,  0.0007623600000000,  0.0089502600000000 ]  - [   0.0037238500000000,  0.0001022500000000, -0.0038814400000000 ]  - [   0.0035606200000000,  0.0007623600000000, -0.0089502600000000 ]  - [   0.0037238500000000,  0.0001022500000000,  0.0038814400000000 ]  - [  -0.0041467900000000,  0.0002113700000000, -0.0002595300000000 ]  - [  -0.0033464500000000, -0.0000794300000000,  0.0000962200000000 ]  - [  -0.0089653800000000,  0.0044310400000000,  0.0041885700000000 ]  - [  -0.0026638400000000, -0.0004694100000000, -0.0007247700000000 ]  - [  -0.0089653800000000,  0.0044310400000000, -0.0041885700000000 ]  - [  -0.0026638400000000, -0.0004694100000000,  0.0007247700000000 ]  - [  -0.0041467900000000,  0.0002113700000000,  0.0002595300000000 ]  - [  -0.0033464500000000, -0.0000794300000000, -0.0000962200000000 ]  - [  -0.0058292000000000,  0.0030228100000000,  0.0000000000000000 ]  - [   0.0033362400000000,  0.0009010900000000,  0.0000000000000000 ]  - [   0.0020804200000000,  0.0011169900000000,  0.0000000000000000 ]  - [   0.0024933500000000,  0.0010662900000000,  0.0000000000000000 ]  - [   0.0005869000000000, -0.0006694500000000,  0.0013479400000000 ]  - [   0.0026652700000000, -0.0011342600000000, -0.0001671100000000 ]  - [   0.0005869000000000, -0.0006694500000000, -0.0013479400000000 ]  - [   0.0026652700000000, -0.0011342600000000,  0.0001671100000000 ]  - [  -0.0000794000000000, -0.0081735800000000,  0.0000000000000000 ]  - [   0.0020372900000000,  0.0054804300000000,  0.0000000000000000 ]  - [  -0.0022630500000000,  0.0009694600000000,  0.0000000000000000 ]  - [  -0.0021634800000000,  0.0011268300000000,  0.0000000000000000 ]  - [  -0.0017399800000000, -0.0024965900000000,  0.0014419300000000 ]  - [  -0.0015342200000000, -0.0006776100000000, -0.0001681400000000 ]  - [  -0.0017399800000000, -0.0024965900000000, -0.0014419300000000 ]  - [  -0.0015342200000000, -0.0006776100000000,  0.0001681400000000 ]  - [   0.0037095700000000,  0.0001720000000000,  0.0001501800000000 ]  - [   0.0037805900000000, -0.0002463500000000, -0.0004252300000000 ]  - [   0.0054988500000000,  0.0025653200000000, -0.0011140500000000 ]  - [   0.0058281900000000, -0.0040401800000000,  0.0029277400000000 ]  - [   0.0054988500000000,  0.0025653200000000,  0.0011140500000000 ]  - [   0.0058281900000000, -0.0040401800000000, -0.0029277400000000 ]  - [   0.0037095700000000,  0.0001720000000000, -0.0001501800000000 ]  - [   0.0037805900000000, -0.0002463500000000,  0.0004252300000000 ]  - [  -0.0016059300000000, -0.0002260600000000,  0.0000000000000000 ]  - [  -0.0022047100000000, -0.0004523400000000,  0.0000000000000000 ]  - [  -0.0016691800000000, -0.0002801200000000,  0.0000000000000000 ]  - [  -0.0020693700000000, -0.0004000500000000,  0.0000000000000000 ]  - [  -0.0020954700000000,  0.0024909600000000,  0.0012218000000000 ]  - [  -0.0024961300000000, -0.0005453600000000, -0.0002194100000000 ]  - [  -0.0020954700000000,  0.0024909600000000, -0.0012218000000000 ]  - [  -0.0024961300000000, -0.0005453600000000,  0.0002194100000000 ]  - [   0.0147925300000000, -0.0126410900000000,  0.0000000000000000 ]  - [  -0.0031615500000000, -0.0023296600000000,  0.0000000000000000 ]  - [  -0.0012076400000000,  0.0001331000000000,  0.0000000000000000 ]  - [  -0.0016235200000000,  0.0001078000000000,  0.0000000000000000 ]  - [  -0.0010992200000000,  0.0000322200000000,  0.0001598300000000 ]  - [  -0.0016726600000000, -0.0001632200000000, -0.0000774100000000 ]  - [  -0.0010992200000000,  0.0000322200000000, -0.0001598300000000 ]  - [  -0.0016726600000000, -0.0001632200000000,  0.0000774100000000 ]  - [   0.0078700500000000, -0.0018848600000000,  0.0052529800000000 ]  - [  -0.0000088400000000, -0.0011951300000000,  0.0001901800000000 ]  - [   0.0015184900000000,  0.0003130200000000,  0.0005373600000000 ]  - [   0.0008522600000000, -0.0003409100000000, -0.0000665900000000 ]  - [   0.0015184900000000,  0.0003130200000000, -0.0005373600000000 ]  - [   0.0008522600000000, -0.0003409100000000,  0.0000665900000000 ]  - [   0.0078700500000000, -0.0018848600000000, -0.0052529800000000 ]  - [  -0.0000088400000000, -0.0011951300000000, -0.0001901800000000 ]  - [   0.0014404600000000,  0.0001151000000000, -0.0000235300000000 ]  - [   0.0007802900000000,  0.0000848300000000,  0.0000703700000000 ]  - [   0.0013991000000000,  0.0002321900000000,  0.0000952500000000 ]  - [   0.0009906200000000,  0.0000485900000000,  0.0001653100000000 ]  - [   0.0014404600000000,  0.0001151000000000,  0.0000235300000000 ]  - [   0.0007802900000000,  0.0000848300000000, -0.0000703700000000 ]  - [   0.0013991000000000,  0.0002321900000000, -0.0000952500000000 ]  - [   0.0009906200000000,  0.0000485900000000, -0.0001653100000000 ]  - [  -0.0008386300000000, -0.0001081500000000,  0.0002914500000000 ]  - [  -0.0014665000000000, -0.0001265000000000,  0.0001566900000000 ]  - [  -0.0011430300000000, -0.0001412300000000,  0.0001859300000000 ]  - [  -0.0012139000000000, -0.0002107300000000,  0.0000956000000000 ]  - [   0.0038943200000000, -0.0001330900000000, -0.0014949900000000 ]  - [  -0.0020119100000000,  0.0012677600000000, -0.0002609200000000 ]  - [  -0.0009412300000000, -0.0003612600000000, -0.0002447400000000 ]  - [  -0.0013879400000000,  0.0005188300000000,  0.0003247400000000 ]  - [   0.0038943200000000, -0.0001330900000000,  0.0014949900000000 ]  - [  -0.0020119100000000,  0.0012677600000000,  0.0002609200000000 ]  - [  -0.0009412300000000, -0.0003612600000000,  0.0002447400000000 ]  - [  -0.0013879400000000,  0.0005188300000000, -0.0003247400000000 ]  - [  -0.0011430300000000, -0.0001412300000000, -0.0001859300000000 ]  - [  -0.0012139000000000, -0.0002107300000000, -0.0000956000000000 ]  - [  -0.0008386300000000, -0.0001081500000000, -0.0002914500000000 ]  - [  -0.0014665000000000, -0.0001265000000000, -0.0001566900000000 ]  - [   0.0009613000000000,  0.0009197000000000, -0.0003803700000000 ]  - [   0.0016029600000000, -0.0022594900000000,  0.0012930100000000 ]  - [   0.0009613000000000,  0.0009197000000000,  0.0003803700000000 ]  - [   0.0016029600000000, -0.0022594900000000, -0.0012930100000000 ]  - [   0.0014572500000000,  0.0004188000000000,  0.0000000000000000 ]  - [   0.0018669900000000, -0.0001581100000000,  0.0000000000000000 ]  - [   0.0014064600000000,  0.0000474400000000,  0.0000000000000000 ]  - [   0.0013883900000000,  0.0000280500000000,  0.0000000000000000 ]  - [   0.0000386700000000,  0.0028192300000000,  0.0000000000000000 ]  - 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