# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/230d7858-98c4-44e0-a33e-9d21bd1b84a9/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 BaTm2O4 / Pnma (62) / materials id 754599](https://mdr.nims.go.jp/datasets/65c27c10-28eb-4b11-9a6a-c793a41f8ccf)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.259855340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.384248770000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.895966000000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.753082230000000,  0.250000000000000,  0.349888960000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.746917770000000,  0.750000000000000,  0.849888960000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.253082230000000,  0.250000000000000,  0.150111040000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.246917770000000,  0.750000000000000,  0.650111040000000 ]    mass: 137.327000  - symbol: Tm # 5    coordinates: [  0.922432680000000,  0.250000000000000,  0.608279590000000 ]    mass: 168.934210  - symbol: Tm # 6    coordinates: [  0.926675870000000,  0.250000000000000,  0.110333360000000 ]    mass: 168.934210  - symbol: Tm # 7    coordinates: [  0.573324130000000,  0.750000000000000,  0.610333360000000 ]    mass: 168.934210  - symbol: Tm # 8    coordinates: [  0.577567320000000,  0.750000000000000,  0.108279590000000 ]    mass: 168.934210  - symbol: Tm # 9    coordinates: [  0.422432680000000,  0.250000000000000,  0.891720410000000 ]    mass: 168.934210  - symbol: Tm # 10    coordinates: [  0.426675870000000,  0.250000000000000,  0.389666640000000 ]    mass: 168.934210  - symbol: Tm # 11    coordinates: [  0.073324130000000,  0.750000000000000,  0.889666640000000 ]    mass: 168.934210  - symbol: Tm # 12    coordinates: [  0.077567320000000,  0.750000000000000,  0.391720410000000 ]    mass: 168.934210  - symbol: O  # 13    coordinates: [  0.981352120000000,  0.750000000000000,  0.717432840000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.931329390000000,  0.250000000000000,  0.925834000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.886249920000000,  0.750000000000000,  0.482822050000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.790266770000000,  0.750000000000000,  0.155533700000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.709733230000000,  0.250000000000000,  0.655533700000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.613750080000000,  0.250000000000000,  0.982822050000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.568670610000000,  0.750000000000000,  0.425834000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.518647880000000,  0.250000000000000,  0.217432840000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.481352120000000,  0.750000000000000,  0.782567160000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.431329390000000,  0.250000000000000,  0.574166000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.386249920000000,  0.750000000000000,  0.017177950000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.290266770000000,  0.750000000000000,  0.344466300000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.209733230000000,  0.250000000000000,  0.844466300000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.113750080000000,  0.250000000000000,  0.517177950000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.068670610000000,  0.750000000000000,  0.074166000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.018647880000000,  0.250000000000000,  0.282567160000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.097467261170955,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.295486551953449,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.084062109794194 ] # c*unit_cell:  lattice:  - [    10.259855340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.384248770000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.895966000000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.753082230000000,  0.250000000000000,  0.349888960000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.746917770000000,  0.750000000000000,  0.849888960000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.253082230000000,  0.250000000000000,  0.150111040000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.246917770000000,  0.750000000000000,  0.650111040000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Tm # 5    coordinates: [  0.922432680000000,  0.250000000000000,  0.608279590000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 6    coordinates: [  0.926675870000000,  0.250000000000000,  0.110333360000000 ]    mass: 168.934210    reduced_to: 6  - symbol: Tm # 7    coordinates: [  0.573324130000000,  0.750000000000000,  0.610333360000000 ]    mass: 168.934210    reduced_to: 7  - symbol: Tm # 8    coordinates: [  0.577567320000000,  0.750000000000000,  0.108279590000000 ]    mass: 168.934210    reduced_to: 8  - symbol: Tm # 9    coordinates: [  0.422432680000000,  0.250000000000000,  0.891720410000000 ]    mass: 168.934210    reduced_to: 9  - symbol: Tm # 10    coordinates: [  0.426675870000000,  0.250000000000000,  0.389666640000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 11    coordinates: [  0.073324130000000,  0.750000000000000,  0.889666640000000 ]    mass: 168.934210    reduced_to: 11  - symbol: Tm # 12    coordinates: [  0.077567320000000,  0.750000000000000,  0.391720410000000 ]    mass: 168.934210    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.981352120000000,  0.750000000000000,  0.717432840000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.931329390000000,  0.250000000000000,  0.925834000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.886249920000000,  0.750000000000000,  0.482822050000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.790266770000000,  0.750000000000000,  0.155533700000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.709733230000000,  0.250000000000000,  0.655533700000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.613750080000000,  0.250000000000000,  0.982822050000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.568670610000000,  0.750000000000000,  0.425834000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.518647880000000,  0.250000000000000,  0.217432840000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.481352120000000,  0.750000000000000,  0.782567160000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.431329390000000,  0.250000000000000,  0.574166000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.386249920000000,  0.750000000000000,  0.017177950000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.290266770000000,  0.750000000000000,  0.344466300000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.209733230000000,  0.250000000000000,  0.844466300000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.113750080000000,  0.250000000000000,  0.517177950000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.068670610000000,  0.750000000000000,  0.074166000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.018647880000000,  0.250000000000000,  0.282567160000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [    10.259855340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.536995080000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.895966000000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.753082230000000,  0.062500000000000,  0.349888960000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.753082230000000,  0.312500000000000,  0.349888960000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.753082230000000,  0.562500000000000,  0.349888960000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.753082230000000,  0.812500000000000,  0.349888960000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 5    coordinates: [  0.746917770000000,  0.187500000000000,  0.849888960000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.746917770000000,  0.437500000000000,  0.849888960000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.746917770000000,  0.687500000000000,  0.849888960000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 8    coordinates: [  0.746917770000000,  0.937500000000000,  0.849888960000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 9    coordinates: [  0.253082230000000,  0.062500000000000,  0.150111040000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.253082230000000,  0.312500000000000,  0.150111040000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.253082230000000,  0.562500000000000,  0.150111040000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 12    coordinates: [  0.253082230000000,  0.812500000000000,  0.150111040000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 13    coordinates: [  0.246917770000000,  0.187500000000000,  0.650111040000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.246917770000000,  0.437500000000000,  0.650111040000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 15    coordinates: [  0.246917770000000,  0.687500000000000,  0.650111040000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 16    coordinates: [  0.246917770000000,  0.937500000000000,  0.650111040000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Tm # 17    coordinates: [  0.922432680000000,  0.062500000000000,  0.608279590000000 ]    mass: 168.934210    reduced_to: 17  - symbol: Tm # 18    coordinates: [  0.922432680000000,  0.312500000000000,  0.608279590000000 ]    mass: 168.934210    reduced_to: 17  - symbol: Tm # 19    coordinates: [  0.922432680000000,  0.562500000000000,  0.608279590000000 ]    mass: 168.934210    reduced_to: 17  - symbol: Tm # 20    coordinates: [  0.922432680000000,  0.812500000000000,  0.608279590000000 ]    mass: 168.934210    reduced_to: 17  - symbol: Tm # 21    coordinates: [  0.926675870000000,  0.062500000000000,  0.110333360000000 ]    mass: 168.934210    reduced_to: 21  - symbol: Tm # 22    coordinates: [  0.926675870000000,  0.312500000000000,  0.110333360000000 ]    mass: 168.934210    reduced_to: 21  - symbol: Tm # 23    coordinates: [  0.926675870000000,  0.562500000000000,  0.110333360000000 ]    mass: 168.934210    reduced_to: 21  - symbol: Tm # 24    coordinates: [  0.926675870000000,  0.812500000000000,  0.110333360000000 ]    mass: 168.934210    reduced_to: 21  - symbol: Tm # 25    coordinates: [  0.573324130000000,  0.187500000000000,  0.610333360000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 26    coordinates: [  0.573324130000000,  0.437500000000000,  0.610333360000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 27    coordinates: [  0.573324130000000,  0.687500000000000,  0.610333360000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 28    coordinates: [  0.573324130000000,  0.937500000000000,  0.610333360000000 ]    mass: 168.934210    reduced_to: 25  - symbol: Tm # 29    coordinates: [  0.577567320000000,  0.187500000000000,  0.108279590000000 ]    mass: 168.934210    reduced_to: 29  - symbol: Tm # 30    coordinates: [  0.577567320000000,  0.437500000000000,  0.108279590000000 ]    mass: 168.934210    reduced_to: 29  - symbol: Tm # 31    coordinates: [  0.577567320000000,  0.687500000000000,  0.108279590000000 ]    mass: 168.934210    reduced_to: 29  - symbol: Tm # 32    coordinates: [  0.577567320000000,  0.937500000000000,  0.108279590000000 ]    mass: 168.934210    reduced_to: 29  - symbol: Tm # 33    coordinates: [  0.422432680000000,  0.062500000000000,  0.891720410000000 ]    mass: 168.934210    reduced_to: 33  - symbol: Tm # 34    coordinates: [  0.422432680000000,  0.312500000000000,  0.891720410000000 ]    mass: 168.934210    reduced_to: 33  - symbol: Tm # 35    coordinates: [  0.422432680000000,  0.562500000000000,  0.891720410000000 ]    mass: 168.934210    reduced_to: 33  - symbol: Tm # 36    coordinates: [  0.422432680000000,  0.812500000000000,  0.891720410000000 ]    mass: 168.934210    reduced_to: 33  - symbol: Tm # 37    coordinates: [  0.426675870000000,  0.062500000000000,  0.389666640000000 ]    mass: 168.934210    reduced_to: 37  - symbol: Tm # 38    coordinates: [  0.426675870000000,  0.312500000000000,  0.389666640000000 ]    mass: 168.934210    reduced_to: 37  - symbol: Tm # 39    coordinates: [  0.426675870000000,  0.562500000000000,  0.389666640000000 ]    mass: 168.934210    reduced_to: 37  - symbol: Tm # 40    coordinates: [  0.426675870000000,  0.812500000000000,  0.389666640000000 ]    mass: 168.934210    reduced_to: 37  - symbol: Tm # 41    coordinates: [  0.073324130000000,  0.187500000000000,  0.889666640000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 42    coordinates: [  0.073324130000000,  0.437500000000000,  0.889666640000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 43    coordinates: [  0.073324130000000,  0.687500000000000,  0.889666640000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 44    coordinates: [  0.073324130000000,  0.937500000000000,  0.889666640000000 ]    mass: 168.934210    reduced_to: 41  - symbol: Tm # 45    coordinates: [  0.077567320000000,  0.187500000000000,  0.391720410000000 ]    mass: 168.934210    reduced_to: 45  - symbol: Tm # 46    coordinates: [  0.077567320000000,  0.437500000000000,  0.391720410000000 ]    mass: 168.934210    reduced_to: 45  - symbol: Tm # 47    coordinates: [  0.077567320000000,  0.687500000000000,  0.391720410000000 ]    mass: 168.934210    reduced_to: 45  - symbol: Tm # 48    coordinates: [  0.077567320000000,  0.937500000000000,  0.391720410000000 ]    mass: 168.934210    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.981352120000000,  0.187500000000000,  0.717432840000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.981352120000000,  0.437500000000000,  0.717432840000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.981352120000000,  0.687500000000000,  0.717432840000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.981352120000000,  0.937500000000000,  0.717432840000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.931329390000000,  0.062500000000000,  0.925834000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.931329390000000,  0.312500000000000,  0.925834000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.931329390000000,  0.562500000000000,  0.925834000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.931329390000000,  0.812500000000000,  0.925834000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.886249920000000,  0.187500000000000,  0.482822050000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.886249920000000,  0.437500000000000,  0.482822050000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.886249920000000,  0.687500000000000,  0.482822050000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.886249920000000,  0.937500000000000,  0.482822050000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.790266770000000,  0.187500000000000,  0.155533700000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.790266770000000,  0.437500000000000,  0.155533700000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.790266770000000,  0.687500000000000,  0.155533700000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.790266770000000,  0.937500000000000,  0.155533700000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.709733230000000,  0.062500000000000,  0.655533700000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.709733230000000,  0.312500000000000,  0.655533700000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.709733230000000,  0.562500000000000,  0.655533700000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.709733230000000,  0.812500000000000,  0.655533700000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.613750080000000,  0.062500000000000,  0.982822050000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.613750080000000,  0.312500000000000,  0.982822050000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.613750080000000,  0.562500000000000,  0.982822050000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.613750080000000,  0.812500000000000,  0.982822050000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.568670610000000,  0.187500000000000,  0.425834000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.568670610000000,  0.437500000000000,  0.425834000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.568670610000000,  0.687500000000000,  0.425834000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.568670610000000,  0.937500000000000,  0.425834000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.518647880000000,  0.062500000000000,  0.217432840000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.518647880000000,  0.312500000000000,  0.217432840000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 79    coordinates: [  0.518647880000000,  0.562500000000000,  0.217432840000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 80    coordinates: [  0.518647880000000,  0.812500000000000,  0.217432840000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 81    coordinates: [  0.481352120000000,  0.187500000000000,  0.782567160000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.481352120000000,  0.437500000000000,  0.782567160000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.481352120000000,  0.687500000000000,  0.782567160000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.481352120000000,  0.937500000000000,  0.782567160000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.431329390000000,  0.062500000000000,  0.574166000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.431329390000000,  0.312500000000000,  0.574166000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 87    coordinates: [  0.431329390000000,  0.562500000000000,  0.574166000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 88    coordinates: [  0.431329390000000,  0.812500000000000,  0.574166000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 89    coordinates: [  0.386249920000000,  0.187500000000000,  0.017177950000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.386249920000000,  0.437500000000000,  0.017177950000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.386249920000000,  0.687500000000000,  0.017177950000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.386249920000000,  0.937500000000000,  0.017177950000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.290266770000000,  0.187500000000000,  0.344466300000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 94    coordinates: [  0.290266770000000,  0.437500000000000,  0.344466300000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 95    coordinates: [  0.290266770000000,  0.687500000000000,  0.344466300000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 96    coordinates: [  0.290266770000000,  0.937500000000000,  0.344466300000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 97    coordinates: [  0.209733230000000,  0.062500000000000,  0.844466300000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.209733230000000,  0.312500000000000,  0.844466300000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.209733230000000,  0.562500000000000,  0.844466300000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.209733230000000,  0.812500000000000,  0.844466300000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.113750080000000,  0.062500000000000,  0.517177950000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 102    coordinates: [  0.113750080000000,  0.312500000000000,  0.517177950000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 103    coordinates: [  0.113750080000000,  0.562500000000000,  0.517177950000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 104    coordinates: [  0.113750080000000,  0.812500000000000,  0.517177950000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 105    coordinates: [  0.068670610000000,  0.187500000000000,  0.074166000000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 106    coordinates: [  0.068670610000000,  0.437500000000000,  0.074166000000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 107    coordinates: [  0.068670610000000,  0.687500000000000,  0.074166000000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 108    coordinates: [  0.068670610000000,  0.937500000000000,  0.074166000000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 109    coordinates: [  0.018647880000000,  0.062500000000000,  0.282567160000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 110    coordinates: [  0.018647880000000,  0.312500000000000,  0.282567160000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 111    coordinates: [  0.018647880000000,  0.562500000000000,  0.282567160000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 112    coordinates: [  0.018647880000000,  0.812500000000000,  0.282567160000000 ]    mass: 15.999400    reduced_to: 109born_effective_charge:- # 1 (Ba)  - [  2.908846550000000,  0.000000000000000,  0.104213500000000 ]  - [  0.000000000000000,  2.516991380000000,  0.000000000000000 ]  - [  0.093015210000000,  0.000000000000000,  2.589605370000000 ]- # 2 (Ba)  - [  2.908846550000000,  0.000000000000000, -0.104213500000000 ]  - [  0.000000000000000,  2.516991380000000,  0.000000000000000 ]  - [ -0.093015210000000,  0.000000000000000,  2.589605370000000 ]- # 3 (Ba)  - [  2.908846550000000,  0.000000000000000, -0.104213500000000 ]  - [  0.000000000000000,  2.516991380000000,  0.000000000000000 ]  - [ -0.093015210000000,  0.000000000000000,  2.589605370000000 ]- # 4 (Ba)  - [  2.908846550000000,  0.000000000000000,  0.104213500000000 ]  - [  0.000000000000000,  2.516991380000000,  0.000000000000000 ]  - [  0.093015210000000,  0.000000000000000,  2.589605370000000 ]- # 5 (Tm)  - [  3.562897710000000,  0.000000000000000, -0.215215520000000 ]  - [  0.000000000000000,  4.129892940000000,  0.000000000000000 ]  - [ -0.152729860000000,  0.000000000000000,  3.556384350000001 ]- # 6 (Tm)  - [  3.508456130000000,  0.000000000000000, -0.138241020000000 ]  - [  0.000000000000000,  4.005704950000000,  0.000000000000000 ]  - [ -0.153390540000000,  0.000000000000000,  3.915602100000001 ]- # 7 (Tm)  - [  3.508456130000000,  0.000000000000000,  0.138241020000000 ]  - [  0.000000000000000,  4.005704950000000,  0.000000000000000 ]  - [  0.153390540000000,  0.000000000000000,  3.915602100000001 ]- # 8 (Tm)  - [  3.562897710000000,  0.000000000000000,  0.215215520000000 ]  - [  0.000000000000000,  4.129892940000000,  0.000000000000000 ]  - [  0.152729860000000,  0.000000000000000,  3.556384350000001 ]- # 9 (Tm)  - [  3.562897710000000,  0.000000000000000,  0.215215520000000 ]  - [  0.000000000000000,  4.129892940000000,  0.000000000000000 ]  - [  0.152729860000000,  0.000000000000000,  3.556384350000001 ]- # 10 (Tm)  - [  3.508456130000000,  0.000000000000000,  0.138241020000000 ]  - [  0.000000000000000,  4.005704950000000,  0.000000000000000 ]  - [  0.153390540000000,  0.000000000000000,  3.915602100000001 ]- # 11 (Tm)  - [  3.508456130000000,  0.000000000000000, -0.138241020000000 ]  - [  0.000000000000000,  4.005704950000000,  0.000000000000000 ]  - [ -0.153390540000000,  0.000000000000000,  3.915602100000001 ]- # 12 (Tm)  - [  3.562897710000000,  0.000000000000000, -0.215215520000000 ]  - [  0.000000000000000,  4.129892940000000,  0.000000000000000 ]  - [ -0.152729860000000,  0.000000000000000,  3.556384350000001 ]- # 13 (O)  - [ -2.178613430000000,  0.000000000000000, -0.259943830000000 ]  - [  0.000000000000000, -2.477645780000000,  0.000000000000000 ]  - [ -0.384909750000000,  0.000000000000000, -2.967097320000000 ]- # 14 (O)  - [ -2.493782110000000,  0.000000000000000, -0.154044980000000 ]  - [  0.000000000000000, -2.751396540000000,  0.000000000000000 ]  - [  0.023715630000000,  0.000000000000000, -2.486248310000000 ]- # 15 (O)  - [ -2.397679890000000,  0.000000000000000, -0.105467190000000 ]  - [  0.000000000000000, -2.741829770000000,  0.000000000000000 ]  - [ -0.127223130000000,  0.000000000000000, -2.531029350000000 ]- # 16 (O)  - [ -2.910124940000000,  0.000000000000000,  0.091069460000000 ]  - [  0.000000000000000, -2.681717170000000,  0.000000000000000 ]  - [  0.076338860000000,  0.000000000000000, -2.077216840000000 ]- # 17 (O)  - [ -2.910124940000000,  0.000000000000000, -0.091069460000000 ]  - [  0.000000000000000, -2.681717170000000,  0.000000000000000 ]  - [ -0.076338860000000,  0.000000000000000, -2.077216840000000 ]- # 18 (O)  - [ -2.397679890000000,  0.000000000000000,  0.105467190000000 ]  - [  0.000000000000000, -2.741829770000000,  0.000000000000000 ]  - [  0.127223130000000,  0.000000000000000, -2.531029350000000 ]- # 19 (O)  - [ -2.493782110000000,  0.000000000000000,  0.154044980000000 ]  - [  0.000000000000000, -2.751396540000000,  0.000000000000000 ]  - [ -0.023715630000000,  0.000000000000000, -2.486248310000000 ]- # 20 (O)  - [ -2.178613430000000,  0.000000000000000,  0.259943830000000 ]  - [  0.000000000000000, -2.477645780000000,  0.000000000000000 ]  - [  0.384909750000000,  0.000000000000000, -2.967097320000000 ]- # 21 (O)  - [ -2.178613430000000,  0.000000000000000,  0.259943830000000 ]  - [  0.000000000000000, -2.477645780000000,  0.000000000000000 ]  - [  0.384909750000000,  0.000000000000000, -2.967097320000000 ]- # 22 (O)  - [ -2.493782110000000,  0.000000000000000,  0.154044980000000 ]  - [  0.000000000000000, -2.751396540000000,  0.000000000000000 ]  - [ -0.023715630000000,  0.000000000000000, -2.486248310000000 ]- # 23 (O)  - [ -2.397679890000000,  0.000000000000000,  0.105467190000000 ]  - [  0.000000000000000, -2.741829770000000,  0.000000000000000 ]  - [  0.127223130000000,  0.000000000000000, -2.531029350000000 ]- # 24 (O)  - [ -2.910124940000000,  0.000000000000000, -0.091069460000000 ]  - [  0.000000000000000, -2.681717170000000,  0.000000000000000 ]  - [ -0.076338860000000,  0.000000000000000, -2.077216840000000 ]- # 25 (O)  - [ -2.910124940000000,  0.000000000000000,  0.091069460000000 ]  - [  0.000000000000000, -2.681717170000000,  0.000000000000000 ]  - [  0.076338860000000,  0.000000000000000, -2.077216840000000 ]- # 26 (O)  - [ -2.397679890000000,  0.000000000000000, -0.105467190000000 ]  - [  0.000000000000000, -2.741829770000000,  0.000000000000000 ]  - [ -0.127223130000000,  0.000000000000000, -2.531029350000000 ]- # 27 (O)  - [ -2.493782110000000,  0.000000000000000, -0.154044980000000 ]  - [  0.000000000000000, -2.751396540000000,  0.000000000000000 ]  - [  0.023715630000000,  0.000000000000000, -2.486248310000000 ]- # 28 (O)  - [ -2.178613430000000,  0.000000000000000, -0.259943830000000 ]  - [  0.000000000000000, -2.477645780000000,  0.000000000000000 ]  - [ -0.384909750000000,  0.000000000000000, -2.967097320000000 ]dielectric_constant:  - [  4.338331800000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.461101310000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.339605240000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0907823200000000,  0.0000000000000000,  0.0035062600000000 ]  - [  -0.0094050300000000, -0.0000871900000000,  0.0027745100000000 ]  - [  -0.0008095500000000,  0.0000000000000000,  0.0031404900000000 ]  - [  -0.0094050300000000,  0.0000871900000000,  0.0027745100000000 ]  - [  -0.0014897900000000, -0.0000427600000000,  0.0032031700000000 ]  - [  -0.0005629300000000,  0.0000100300000000,  0.0033430800000000 ]  - [  -0.0005629300000000, -0.0000100300000000,  0.0033430800000000 ]  - [  -0.0014897900000000,  0.0000427600000000,  0.0032031700000000 ]  - [   0.0058092600000000,  0.0000000000000000, -0.0038182400000000 ]  - [   0.0017325700000000,  0.0000252500000000, -0.0031294600000000 ]  - [   0.0005298300000000,  0.0000000000000000, -0.0031334300000000 ]  - [   0.0017325700000000, -0.0000252500000000, -0.0031294600000000 ]  - [   0.0026847900000000, -0.0000096800000000, -0.0030161300000000 ]  - [   0.0009543500000000, -0.0000090800000000, -0.0031613700000000 ]  - [   0.0009543500000000,  0.0000090800000000, -0.0031613700000000 ]  - [   0.0026847900000000,  0.0000096800000000, -0.0030161300000000 ]  - [   0.0012454100000000,  0.0000000000000000,  0.0200951200000000 ]  - [  -0.0012173800000000,  0.0042984700000000,  0.0066841500000000 ]  - [  -0.0014460900000000,  0.0000000000000000,  0.0038320800000000 ]  - [  -0.0012173800000000, -0.0042984700000000,  0.0066841500000000 ]  - [  -0.0019641500000000,  0.0000000000000000, -0.0218658000000000 ]  - [  -0.0042338300000000,  0.0015836600000000, -0.0027380300000000 ]  - [  -0.0039228200000000,  0.0000000000000000, -0.0014815800000000 ]  - [  -0.0042338300000000, -0.0015836600000000, -0.0027380300000000 ]  - [   0.0031780300000000, -0.0031333000000000, -0.0101282200000000 ]  - [   0.0030761300000000, -0.0007592200000000, -0.0018651400000000 ]  - [   0.0030761300000000,  0.0007592200000000, -0.0018651400000000 ]  - [   0.0031780300000000,  0.0031333000000000, -0.0101282200000000 ]  - [  -0.0000671900000000, -0.0071505200000000,  0.0129962700000000 ]  - [   0.0004130700000000, -0.0009058100000000,  0.0042162600000000 ]  - [   0.0004130700000000,  0.0009058100000000,  0.0042162600000000 ]  - [  -0.0000671900000000,  0.0071505200000000,  0.0129962700000000 ]  - [   0.0000616900000000,  0.0000000000000000, -0.0035051500000000 ]  - [  -0.0004053100000000, -0.0006614600000000, -0.0036157100000000 ]  - [  -0.0006813900000000,  0.0000000000000000, -0.0036087800000000 ]  - [  -0.0004053100000000,  0.0006614600000000, -0.0036157100000000 ]  - [   0.0308203000000000,  0.0000000000000000, -0.0038396200000000 ]  - [   0.0007117900000000, -0.0054359800000000,  0.0018673500000000 ]  - [  -0.0033510400000000,  0.0000000000000000,  0.0011713700000000 ]  - [   0.0007117900000000,  0.0054359800000000,  0.0018673500000000 ]  - [   0.0044905700000000,  0.0004631900000000,  0.0014533700000000 ]  - [   0.0039608500000000,  0.0002117700000000,  0.0015824400000000 ]  - [   0.0039608500000000, -0.0002117700000000,  0.0015824400000000 ]  - [   0.0044905700000000, -0.0004631900000000,  0.0014533700000000 ]  - [   0.0179861300000000,  0.0111621900000000, -0.0005434800000000 ]  - [   0.0019491000000000,  0.0014177700000000, -0.0038509500000000 ]  - [   0.0019491000000000, -0.0014177700000000, -0.0038509500000000 ]  - [   0.0179861300000000, -0.0111621900000000, -0.0005434800000000 ]  - [  -0.0005890200000000, -0.0012338000000000, -0.0030433300000000 ]  - [  -0.0000545600000000, -0.0009552900000000, -0.0016532100000000 ]  - [  -0.0000545600000000,  0.0009552900000000, -0.0016532100000000 ]  - [  -0.0005890200000000,  0.0012338000000000, -0.0030433300000000 ]  - [  -0.0029695200000000,  0.0000000000000000,  0.0019747900000000 ]  - [  -0.0028995700000000, -0.0003271300000000,  0.0000320000000000 ]  - [  -0.0030506000000000,  0.0000000000000000, -0.0002433800000000 ]  - [  -0.0028995700000000,  0.0003271300000000,  0.0000320000000000 ]  - [   0.0067562500000000, -0.0004868200000000, -0.0033134800000000 ]  - [   0.0002462000000000, -0.0007583400000000, -0.0031850700000000 ]  - [   0.0002462000000000,  0.0007583400000000, -0.0031850700000000 ]  - [   0.0067562500000000,  0.0004868200000000, -0.0033134800000000 ]  - [   0.0075245700000000, -0.0006356100000000,  0.0001018700000000 ]  - [   0.0011145300000000, -0.0002379000000000, -0.0001979400000000 ]  - [   0.0011145300000000,  0.0002379000000000, -0.0001979400000000 ]  - [   0.0075245700000000,  0.0006356100000000,  0.0001018700000000 ]  - [   0.0042646100000000,  0.0000000000000000,  0.0010927600000000 ]  - [   0.0016564600000000,  0.0003465500000000, -0.0003096800000000 ]  - [   0.0001002100000000,  0.0000000000000000, -0.0002247600000000 ]  - [   0.0016564600000000, -0.0003465500000000, -0.0003096800000000 ]  - [   0.0013959900000000,  0.0000000000000000, -0.0056240400000000 ]  - [   0.0008440500000000,  0.0008502500000000, -0.0046026400000000 ]  - [   0.0004748400000000,  0.0000000000000000, -0.0040616200000000 ]  - [   0.0008440500000000, -0.0008502500000000, -0.0046026400000000 ]  - [   0.0106360200000000, -0.0001845700000000, -0.0007071000000000 ]  - [   0.0040085700000000,  0.0009256500000000, -0.0002088600000000 ]  - [   0.0040085700000000, -0.0009256500000000, -0.0002088600000000 ]  - [   0.0106360200000000,  0.0001845700000000, -0.0007071000000000 ]  - [  -0.0001633700000000,  0.0000000000000000, -0.0060359000000000 ]  - [  -0.0003726500000000,  0.0024211400000000, -0.0021688300000000 ]  - [  -0.0001308200000000,  0.0000000000000000, -0.0009385600000000 ]  - [  -0.0003726500000000, -0.0024211400000000, -0.0021688300000000 ]  - [  -0.0005217400000000,  0.0003706900000000,  0.0022246900000000 ]  - [   0.0001298700000000,  0.0002470500000000,  0.0009756500000000 ]  - [   0.0001298700000000, -0.0002470500000000,  0.0009756500000000 ]  - [  -0.0005217400000000, -0.0003706900000000,  0.0022246900000000 ]  - [  -0.0060605500000000,  0.0000000000000000,  0.0042031700000000 ]  - [  -0.0046618000000000,  0.0015211200000000,  0.0016473800000000 ]  - [  -0.0035528300000000,  0.0000000000000000,  0.0004247700000000 ]  - [  -0.0046618000000000, -0.0015211200000000,  0.0016473800000000 ]  - [  -0.0014717600000000,  0.0003883900000000,  0.0030971300000000 ]  - [  -0.0005994600000000,  0.0001785600000000,  0.0036341000000000 ]  - [  -0.0005994600000000, -0.0001785600000000,  0.0036341000000000 ]  - [  -0.0014717600000000, -0.0003883900000000,  0.0030971300000000 ]  - [  -0.0060833300000000,  0.0014522300000000, -0.0001300100000000 ]  - [  -0.0009749800000000,  0.0008205700000000,  0.0000597100000000 ]  - [  -0.0009749800000000, -0.0008205700000000,  0.0000597100000000 ]  - [  -0.0060833300000000, -0.0014522300000000, -0.0001300100000000 ]  - [  -0.0016305400000000,  0.0000000000000000,  0.0001658400000000 ]  - [  -0.0011945000000000, -0.0001741400000000,  0.0001514900000000 ]  - [  -0.0008201100000000,  0.0000000000000000,  0.0001311900000000 ]  - [  -0.0011945000000000,  0.0001741400000000,  0.0001514900000000 ]  - [  -0.0035198200000000,  0.0000000000000000,  0.0008300900000000 ]  - [  -0.0013549600000000, -0.0019440300000000,  0.0024050100000000 ]  - [  -0.0000439300000000,  0.0000000000000000,  0.0033686800000000 ]  - [  -0.0013549600000000,  0.0019440300000000,  0.0024050100000000 ]  - [   0.0021654300000000, -0.0012195900000000,  0.0015652100000000 ]  - 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