# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5e5820f3-df72-40fe-bfc5-29d8904b3b24/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 SmTaO4 / P2_1/c (14) / materials id 770284](https://mdr.nims.go.jp/datasets/c5efc981-56c5-4caa-9610-7e5e3e0788c3)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.532405510000000,     0.000000000000000,     0.038891450000000 ] # a  - [     0.000000000000000,     5.386143250000000,     0.000000000000000 ] # b  - [    -1.226214280000000,     0.000000000000000,     7.527430580000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.647843170000000,  0.722180510000000,  0.395591630000000 ]    mass: 150.360000  - symbol: Sm # 2    coordinates: [  0.647843170000000,  0.777819490000000,  0.895591630000000 ]    mass: 150.360000  - symbol: Sm # 3    coordinates: [  0.352156830000000,  0.222180510000000,  0.104408370000000 ]    mass: 150.360000  - symbol: Sm # 4    coordinates: [  0.352156830000000,  0.277819490000000,  0.604408370000000 ]    mass: 150.360000  - symbol: Ta # 5    coordinates: [  0.835039720000000,  0.229153960000000,  0.191593400000000 ]    mass: 180.947880  - symbol: Ta # 6    coordinates: [  0.835039720000000,  0.270846040000000,  0.691593400000000 ]    mass: 180.947880  - symbol: Ta # 7    coordinates: [  0.164960280000000,  0.729153960000000,  0.308406600000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.164960280000000,  0.770846040000000,  0.808406600000000 ]    mass: 180.947880  - symbol: O  # 9    coordinates: [  0.936381070000000,  0.904087530000000,  0.306397210000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.936381070000000,  0.595912470000000,  0.806397210000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.833455540000000,  0.361162270000000,  0.440014560000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.833455540000000,  0.138837730000000,  0.940014560000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.667608820000000,  0.493251070000000,  0.125858490000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.614163020000000,  0.009349840000000,  0.168159810000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.667608820000000,  0.006748930000000,  0.625858490000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.614163020000000,  0.490650160000000,  0.668159810000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.385836980000000,  0.509349840000000,  0.331840190000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.332391180000000,  0.993251070000000,  0.374141510000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.385836980000000,  0.990650160000000,  0.831840190000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.332391180000000,  0.506748930000000,  0.874141510000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.166544460000000,  0.861162270000000,  0.059985440000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.166544460000000,  0.638837730000000,  0.559985440000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.063618930000000,  0.404087530000000,  0.193602790000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.063618930000000,  0.095912470000000,  0.693602790000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.132648145427488,     0.000000000000000,     0.021608309556633 ] # a*  - [     0.000000000000000,     0.185661604896973,     0.000000000000000 ] # b*  - [    -0.000685343911267,     0.000000000000000,     0.132735813487807 ] # c*unit_cell:  lattice:  - [     7.532405510000000,     0.000000000000000,     0.038891450000000 ] # a  - [     0.000000000000000,     5.386143250000000,     0.000000000000000 ] # b  - [    -1.226214280000000,     0.000000000000000,     7.527430580000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.647843170000000,  0.722180510000000,  0.395591630000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.647843170000000,  0.777819490000000,  0.895591630000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 3    coordinates: [  0.352156830000000,  0.222180510000000,  0.104408370000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.352156830000000,  0.277819490000000,  0.604408370000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.835039720000000,  0.229153960000000,  0.191593400000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.835039720000000,  0.270846040000000,  0.691593400000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.164960280000000,  0.729153960000000,  0.308406600000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.164960280000000,  0.770846040000000,  0.808406600000000 ]    mass: 180.947880    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.936381070000000,  0.904087530000000,  0.306397210000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.936381070000000,  0.595912470000000,  0.806397210000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.833455540000000,  0.361162270000000,  0.440014560000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.833455540000000,  0.138837730000000,  0.940014560000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.667608820000000,  0.493251070000000,  0.125858490000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.614163020000000,  0.009349840000000,  0.168159810000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.667608820000000,  0.006748930000000,  0.625858490000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.614163020000000,  0.490650160000000,  0.668159810000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.385836980000000,  0.509349840000000,  0.331840190000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.332391180000000,  0.993251070000000,  0.374141510000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.385836980000000,  0.990650160000000,  0.831840190000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.332391180000000,  0.506748930000000,  0.874141510000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.166544460000000,  0.861162270000000,  0.059985440000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.166544460000000,  0.638837730000000,  0.559985440000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.063618930000000,  0.404087530000000,  0.193602790000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.063618930000000,  0.095912470000000,  0.693602790000000 ]    mass: 15.999400    reduced_to: 24supercell:  lattice:  - [    15.064811020000000,     0.000000000000000,     0.077782900000000 ] # a  - [     0.000000000000000,    10.772286500000000,     0.000000000000000 ] # b  - [    -1.226214280000000,     0.000000000000000,     7.527430580000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.323921585000000,  0.361090255000000,  0.395591630000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.823921585000000,  0.361090255000000,  0.395591630000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 3    coordinates: [  0.323921585000000,  0.861090255000000,  0.395591630000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 4    coordinates: [  0.823921585000000,  0.861090255000000,  0.395591630000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 5    coordinates: [  0.323921585000000,  0.388909745000000,  0.895591630000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.823921585000000,  0.388909745000000,  0.895591630000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 7    coordinates: [  0.323921585000000,  0.888909745000000,  0.895591630000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 8    coordinates: [  0.823921585000000,  0.888909745000000,  0.895591630000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 9    coordinates: [  0.176078415000000,  0.111090255000000,  0.104408370000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 10    coordinates: [  0.676078415000000,  0.111090255000000,  0.104408370000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 11    coordinates: [  0.176078415000000,  0.611090255000000,  0.104408370000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 12    coordinates: [  0.676078415000000,  0.611090255000000,  0.104408370000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 13    coordinates: [  0.176078415000000,  0.138909745000000,  0.604408370000000 ]    mass: 150.360000    reduced_to: 13  - symbol: Sm # 14    coordinates: [  0.676078415000000,  0.138909745000000,  0.604408370000000 ]    mass: 150.360000    reduced_to: 13  - symbol: Sm # 15    coordinates: [  0.176078415000000,  0.638909745000000,  0.604408370000000 ]    mass: 150.360000    reduced_to: 13  - symbol: Sm # 16    coordinates: [  0.676078415000000,  0.638909745000000,  0.604408370000000 ]    mass: 150.360000    reduced_to: 13  - symbol: Ta # 17    coordinates: [  0.417519860000000,  0.114576980000000,  0.191593400000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 18    coordinates: [  0.917519860000000,  0.114576980000000,  0.191593400000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 19    coordinates: [  0.417519860000000,  0.614576980000000,  0.191593400000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 20    coordinates: [  0.917519860000000,  0.614576980000000,  0.191593400000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 21    coordinates: [  0.417519860000000,  0.135423020000000,  0.691593400000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 22    coordinates: [  0.917519860000000,  0.135423020000000,  0.691593400000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 23    coordinates: [  0.417519860000000,  0.635423020000000,  0.691593400000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 24    coordinates: [  0.917519860000000,  0.635423020000000,  0.691593400000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 25    coordinates: [  0.082480140000000,  0.364576980000000,  0.308406600000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 26    coordinates: [  0.582480140000000,  0.364576980000000,  0.308406600000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 27    coordinates: [  0.082480140000000,  0.864576980000000,  0.308406600000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 28    coordinates: [  0.582480140000000,  0.864576980000000,  0.308406600000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 29    coordinates: [  0.082480140000000,  0.385423020000000,  0.808406600000000 ]    mass: 180.947880    reduced_to: 29  - symbol: Ta # 30    coordinates: [  0.582480140000000,  0.385423020000000,  0.808406600000000 ]    mass: 180.947880    reduced_to: 29  - symbol: Ta # 31    coordinates: [  0.082480140000000,  0.885423020000000,  0.808406600000000 ]    mass: 180.947880    reduced_to: 29  - symbol: Ta # 32    coordinates: [  0.582480140000000,  0.885423020000000,  0.808406600000000 ]    mass: 180.947880    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.468190535000000,  0.452043765000000,  0.306397210000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.968190535000000,  0.452043765000000,  0.306397210000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.468190535000000,  0.952043765000000,  0.306397210000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.968190535000000,  0.952043765000000,  0.306397210000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.468190535000000,  0.297956235000000,  0.806397210000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.968190535000000,  0.297956235000000,  0.806397210000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.468190535000000,  0.797956235000000,  0.806397210000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.968190535000000,  0.797956235000000,  0.806397210000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.416727770000000,  0.180581135000000,  0.440014560000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.916727770000000,  0.180581135000000,  0.440014560000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.416727770000000,  0.680581135000000,  0.440014560000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.916727770000000,  0.680581135000000,  0.440014560000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.416727770000000,  0.069418865000000,  0.940014560000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.916727770000000,  0.069418865000000,  0.940014560000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.416727770000000,  0.569418865000000,  0.940014560000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.916727770000000,  0.569418865000000,  0.940014560000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.333804410000000,  0.246625535000000,  0.125858490000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.833804410000000,  0.246625535000000,  0.125858490000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.333804410000000,  0.746625535000000,  0.125858490000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.833804410000000,  0.746625535000000,  0.125858490000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.307081510000000,  0.004674920000000,  0.168159810000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.807081510000000,  0.004674920000000,  0.168159810000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.307081510000000,  0.504674920000000,  0.168159810000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.807081510000000,  0.504674920000000,  0.168159810000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.333804410000000,  0.003374465000000,  0.625858490000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.833804410000000,  0.003374465000000,  0.625858490000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.333804410000000,  0.503374465000000,  0.625858490000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.833804410000000,  0.503374465000000,  0.625858490000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.307081510000000,  0.245325080000000,  0.668159810000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.807081510000000,  0.245325080000000,  0.668159810000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.307081510000000,  0.745325080000000,  0.668159810000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.807081510000000,  0.745325080000000,  0.668159810000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.192918490000000,  0.254674920000000,  0.331840190000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.692918490000000,  0.254674920000000,  0.331840190000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.192918490000000,  0.754674920000000,  0.331840190000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.692918490000000,  0.754674920000000,  0.331840190000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.166195590000000,  0.496625535000000,  0.374141510000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.666195590000000,  0.496625535000000,  0.374141510000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.166195590000000,  0.996625535000000,  0.374141510000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.666195590000000,  0.996625535000000,  0.374141510000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.192918490000000,  0.495325080000000,  0.831840190000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.692918490000000,  0.495325080000000,  0.831840190000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.192918490000000,  0.995325080000000,  0.831840190000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.692918490000000,  0.995325080000000,  0.831840190000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.166195590000000,  0.253374465000000,  0.874141510000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.666195590000000,  0.253374465000000,  0.874141510000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 79    coordinates: [  0.166195590000000,  0.753374465000000,  0.874141510000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 80    coordinates: [  0.666195590000000,  0.753374465000000,  0.874141510000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 81    coordinates: [  0.083272230000000,  0.430581135000000,  0.059985440000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.583272230000000,  0.430581135000000,  0.059985440000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.083272230000000,  0.930581135000000,  0.059985440000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.583272230000000,  0.930581135000000,  0.059985440000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.083272230000000,  0.319418865000000,  0.559985440000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.583272230000000,  0.319418865000000,  0.559985440000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 87    coordinates: [  0.083272230000000,  0.819418865000000,  0.559985440000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 88    coordinates: [  0.583272230000000,  0.819418865000000,  0.559985440000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 89    coordinates: [  0.031809465000000,  0.202043765000000,  0.193602790000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.531809465000000,  0.202043765000000,  0.193602790000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.031809465000000,  0.702043765000000,  0.193602790000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.531809465000000,  0.702043765000000,  0.193602790000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.031809465000000,  0.047956235000000,  0.693602790000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 94    coordinates: [  0.531809465000000,  0.047956235000000,  0.693602790000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 95    coordinates: [  0.031809465000000,  0.547956235000000,  0.693602790000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 96    coordinates: [  0.531809465000000,  0.547956235000000,  0.693602790000000 ]    mass: 15.999400    reduced_to: 93born_effective_charge:- # 1 (Sm)  - [  4.110253070000000,  0.377538340000000, -0.020913300000000 ]  - [  0.013587460000000,  4.427315090000000,  0.040219530000000 ]  - [  0.000530100000000, -0.122379610000000,  4.014981090000000 ]- # 2 (Sm)  - [  4.110253070000000, -0.377538340000000, -0.020913300000000 ]  - [ -0.013587460000000,  4.427315090000000, -0.040219530000000 ]  - [  0.000530100000000,  0.122379610000000,  4.014981090000000 ]- # 3 (Sm)  - [  4.110253070000000, -0.377538340000000, -0.020913300000000 ]  - [ -0.013587460000000,  4.427315090000000, -0.040219530000000 ]  - [  0.000530100000000,  0.122379610000000,  4.014981090000000 ]- # 4 (Sm)  - [  4.110253070000000,  0.377538340000000, -0.020913300000000 ]  - [  0.013587460000000,  4.427315090000000,  0.040219530000000 ]  - [  0.000530100000000, -0.122379610000000,  4.014981090000000 ]- # 5 (Ta)  - [  6.701831430000000, -0.356042610000000,  0.260741130000000 ]  - [  0.472072450000000,  6.795834990000000, -0.153307050000000 ]  - [  0.235461780000000,  1.064397340000000,  7.569642610000000 ]- # 6 (Ta)  - [  6.701831430000000,  0.356042610000000,  0.260741130000000 ]  - [ -0.472072450000000,  6.795834990000000,  0.153307050000000 ]  - [  0.235461780000000, -1.064397340000000,  7.569642610000000 ]- # 7 (Ta)  - [  6.701831430000000,  0.356042610000000,  0.260741130000000 ]  - [ -0.472072450000000,  6.795834990000000,  0.153307050000000 ]  - [  0.235461780000000, -1.064397340000000,  7.569642610000000 ]- # 8 (Ta)  - [  6.701831430000000, -0.356042610000000,  0.260741130000000 ]  - [  0.472072450000000,  6.795834990000000, -0.153307050000000 ]  - [  0.235461780000000,  1.064397340000000,  7.569642610000000 ]- # 9 (O)  - [ -3.562601990000000,  1.493490180000000, -0.297626670000000 ]  - [  1.453465460000000, -3.282690240000000,  0.814874380000000 ]  - [ -0.270684530000000,  0.748896420000000, -1.649620800000000 ]- # 10 (O)  - [ -3.562601990000000, -1.493490180000000, -0.297626670000000 ]  - [ -1.453465460000000, -3.282690240000000, -0.814874380000000 ]  - [ -0.270684530000000, -0.748896420000000, -1.649620800000000 ]- # 11 (O)  - [ -1.474923820000000,  0.454003770000000,  0.621284940000000 ]  - [  0.354597070000000, -1.993111230000000,  0.243862790000000 ]  - [  0.502566220000000, -0.087353400000000, -5.321681810000000 ]- # 12 (O)  - [ -1.474923820000000, -0.454003770000000,  0.621284940000000 ]  - [ -0.354597070000000, -1.993111230000000, -0.243862790000000 ]  - [  0.502566220000000,  0.087353400000000, -5.321681810000000 ]- # 13 (O)  - [ -2.324596960000000,  0.871366740000000, -0.241558550000000 ]  - [  1.033434870000000, -3.171868770000000,  0.587173510000000 ]  - [ -0.282217370000000,  0.549736610000000, -2.418686160000000 ]- # 14 (O)  - [ -3.449961740000000, -0.346637050000000, -0.321927570000000 ]  - [ -0.478781060000000, -2.775479850000000,  0.176200350000000 ]  - [ -0.185656210000000,  0.192565390000000, -2.194634930000000 ]- # 15 (O)  - [ -2.324596960000000, -0.871366740000000, -0.241558550000000 ]  - [ -1.033434870000000, -3.171868770000000, -0.587173510000000 ]  - [ -0.282217370000000, -0.549736610000000, -2.418686160000000 ]- # 16 (O)  - [ -3.449961740000000,  0.346637050000000, -0.321927570000000 ]  - [  0.478781060000000, -2.775479850000000, -0.176200350000000 ]  - [ -0.185656210000000, -0.192565390000000, -2.194634930000000 ]- # 17 (O)  - [ -3.449961740000000,  0.346637050000000, -0.321927570000000 ]  - [  0.478781060000000, -2.775479850000000, -0.176200350000000 ]  - [ -0.185656210000000, -0.192565390000000, -2.194634930000000 ]- # 18 (O)  - [ -2.324596960000000, -0.871366740000000, -0.241558550000000 ]  - [ -1.033434870000000, -3.171868770000000, -0.587173510000000 ]  - [ -0.282217370000000, -0.549736610000000, -2.418686160000000 ]- # 19 (O)  - [ -3.449961740000000, -0.346637050000000, -0.321927570000000 ]  - [ -0.478781060000000, -2.775479850000000,  0.176200350000000 ]  - [ -0.185656210000000,  0.192565390000000, -2.194634930000000 ]- # 20 (O)  - [ -2.324596960000000,  0.871366740000000, -0.241558550000000 ]  - [  1.033434870000000, -3.171868770000000,  0.587173510000000 ]  - [ -0.282217370000000,  0.549736610000000, -2.418686160000000 ]- # 21 (O)  - [ -1.474923820000000, -0.454003770000000,  0.621284940000000 ]  - [ -0.354597070000000, -1.993111230000000, -0.243862790000000 ]  - [  0.502566220000000,  0.087353400000000, -5.321681810000000 ]- # 22 (O)  - [ -1.474923820000000,  0.454003770000000,  0.621284940000000 ]  - [  0.354597070000000, -1.993111230000000,  0.243862790000000 ]  - [  0.502566220000000, -0.087353400000000, -5.321681810000000 ]- # 23 (O)  - [ -3.562601990000000, -1.493490180000000, -0.297626670000000 ]  - [ -1.453465460000000, -3.282690240000000, -0.814874380000000 ]  - [ -0.270684530000000, -0.748896420000000, -1.649620800000000 ]- # 24 (O)  - [ -3.562601990000000,  1.493490180000000, -0.297626670000000 ]  - [  1.453465460000000, -3.282690240000000,  0.814874380000000 ]  - [ -0.270684530000000,  0.748896420000000, -1.649620800000000 ]dielectric_constant:  - [  5.025829360000000,  0.000000000000000,  0.107432380000000 ]  - [  0.000000000000000,  5.173483200000000,  0.000000000000000 ]  - [  0.107431830000000,  0.000000000000000,  5.220410530000000 ]displacements:- atom:    1  displacement:    [   0.0099998667085762,  0.0000000000000000,  0.0000516314895138 ]  forces:  - [  -0.1077644000000000, -0.0125009500000000,  0.0055905500000000 ]  - [   0.0058949800000000,  0.0012808600000000,  0.0024176300000000 ]  - [  -0.0072293700000000, -0.0003664200000000,  0.0017177300000000 ]  - [   0.0022179600000000,  0.0006136500000000,  0.0022840800000000 ]  - [  -0.0114296400000000,  0.0002207600000000, -0.0074498600000000 ]  - [   0.0038849100000000, -0.0007688600000000,  0.0034822700000000 ]  - [  -0.0058922700000000, -0.0004384900000000,  0.0003411600000000 ]  - [   0.0018730100000000, -0.0005970500000000,  0.0029239000000000 ]  - [  -0.0049248000000000,  0.0122473500000000,  0.0080594900000000 ]  - [   0.0061454900000000, -0.0020544600000000, -0.0019970100000000 ]  - [  -0.0048733000000000, -0.0078726100000000,  0.0045177700000000 ]  - [   0.0061429800000000,  0.0024101100000000, -0.0023055700000000 ]  - [   0.0032737000000000,  0.0133696700000000, -0.0139761400000000 ]  - [   0.0062006200000000, -0.0029708800000000, -0.0004561800000000 ]  - [  -0.0009749500000000, -0.0091015300000000, -0.0094769000000000 ]  - [   0.0054501000000000,  0.0021868800000000, -0.0001659300000000 ]  - [  -0.0025644000000000, -0.0153833900000000, -0.0161485700000000 ]  - [   0.0098475700000000,  0.0054981600000000,  0.0006628000000000 ]  - [  -0.0109010900000000,  0.0233285300000000, -0.0145219800000000 ]  - [   0.0078046300000000, -0.0021573800000000,  0.0020500600000000 ]  - [  -0.0158776000000000, -0.0127568500000000,  0.0153123800000000 ]  - [   0.0060263100000000, -0.0008688500000000,  0.0003644500000000 ]  - [  -0.0084597100000000,  0.0008574600000000,  0.0006813500000000 ]  - [   0.0060360500000000, -0.0035539200000000,  0.0000562800000000 ]  - [   0.0438465300000000,  0.0012137700000000,  0.0112792300000000 ]  - [   0.0294740500000000, -0.0046676900000000, -0.0002280600000000 ]  - [   0.0014673400000000,  0.0036427000000000,  0.0012863200000000 ]  - [   0.0039782100000000,  0.0025772900000000,  0.0018517500000000 ]  - [   0.0026079900000000, -0.0040790700000000,  0.0002169300000000 ]  - [   0.0072058600000000, -0.0005107900000000,  0.0050723100000000 ]  - [   0.0010615900000000, -0.0018129800000000,  0.0014220700000000 ]  - [   0.0022701900000000, -0.0036063300000000,  0.0016760300000000 ]  - [  -0.0049306500000000, -0.0070543900000000,  0.0038687800000000 ]  - [  -0.0124758300000000,  0.0038984900000000, -0.0033415500000000 ]  - [  -0.0020415100000000,  0.0002124900000000, -0.0014602000000000 ]  - [  -0.0032051100000000, -0.0020138100000000, -0.0016864100000000 ]  - [  -0.0004793900000000,  0.0034167300000000, -0.0042306800000000 ]  - [  -0.0053736800000000,  0.0000202300000000, -0.0021895800000000 ]  - [  -0.0006869800000000,  0.0024534500000000, -0.0011145000000000 ]  - [  -0.0029621400000000,  0.0016123100000000, -0.0019166800000000 ]  - [   0.0155203900000000, -0.0044805200000000, -0.0032766100000000 ]  - [  -0.0019539600000000,  0.0003988100000000,  0.0004781900000000 ]  - [   0.0023303700000000, -0.0028002000000000, -0.0021128400000000 ]  - [  -0.0013788100000000,  0.0013550500000000,  0.0003864700000000 ]  - [   0.0015379300000000,  0.0021277100000000,  0.0017192700000000 ]  - [  -0.0013339500000000, -0.0012020300000000, -0.0009324000000000 ]  - [   0.0017632700000000, -0.0004659600000000,  0.0031370200000000 ]  - [  -0.0015027300000000, -0.0002862400000000, -0.0009219500000000 ]  - [   0.0116538100000000, -0.0027547400000000, -0.0019635300000000 ]  - [  -0.0030375500000000,  0.0002577600000000, -0.0026552700000000 ]  - [   0.0052356500000000, -0.0043465600000000, -0.0003307000000000 ]  - [  -0.0026091100000000,  0.0005664700000000, -0.0026324500000000 ]  - [   0.0074251700000000,  0.0016296500000000,  0.0013381000000000 ]  - [  -0.0037341000000000, -0.0009026600000000, -0.0007975300000000 ]  - [   0.0141202100000000, -0.0026480700000000,  0.0035757800000000 ]  - [  -0.0044618300000000, -0.0003939400000000, -0.0009076500000000 ]  - [   0.0055989300000000,  0.0033680600000000, -0.0018479700000000 ]  - [  -0.0021130400000000, -0.0000618400000000, -0.0025858700000000 ]  - [   0.0096720800000000,  0.0016391600000000, -0.0018257400000000 ]  - [  -0.0024403100000000, -0.0000614800000000, -0.0026995900000000 ]  - [   0.0181344200000000, -0.0014091800000000, -0.0000591900000000 ]  - [  -0.0035602100000000,  0.0005092800000000, -0.0008410800000000 ]  - [   0.0050342500000000,  0.0002459000000000,  0.0008395300000000 ]  - [  -0.0028604800000000,  0.0004345700000000, -0.0006307300000000 ]  - [   0.0344245900000000,  0.0198516700000000,  0.0043300800000000 ]  - [  -0.0074659900000000,  0.0024323000000000, -0.0007907800000000 ]  - [   0.0024906800000000,  0.0020381100000000,  0.0000741000000000 ]  - [  -0.0030586600000000, -0.0007083000000000, -0.0004402200000000 ]  - [  -0.0117870000000000,  0.0084091700000000,  0.0001582700000000 ]  - [  -0.0057562200000000, -0.0043439800000000,  0.0005451100000000 ]  - [   0.0001071500000000, -0.0052055500000000,  0.0017220200000000 ]  - [  -0.0018800400000000, -0.0006408700000000,  0.0016637700000000 ]  - [   0.0034688300000000,  0.0010837000000000,  0.0016259900000000 ]  - [  -0.0043848500000000, -0.0007811600000000, -0.0006355600000000 ]  - [   0.0022829100000000, -0.0027803900000000,  0.0006164900000000 ]  - [  -0.0026563800000000,  0.0008996500000000, -0.0005358100000000 ]  - [   0.0019676500000000,  0.0003048500000000,  0.0025989500000000 ]  - [  -0.0030590200000000,  0.0027181600000000,  0.0006244600000000 ]  - [   0.0007100400000000,  0.0021170700000000,  0.0022957000000000 ]  - [  -0.0016587000000000,  0.0007648600000000,  0.0015136400000000 ]  - [  -0.0012615000000000,  0.0023470100000000, -0.0074276000000000 ]  - [  -0.0034721400000000, -0.0008214100000000,  0.0032161800000000 ]  - [  -0.0005651200000000, -0.0006230800000000, -0.0008112800000000 ]  - [  -0.0007145400000000,  0.0003918100000000,  0.0002622100000000 ]  - [  -0.0049880200000000, -0.0009130200000000,  0.0069471400000000 ]  - [  -0.0043463000000000,  0.0009510500000000, -0.0039664100000000 ]  - [  -0.0004755000000000, -0.0000586600000000,  0.0002138800000000 ]  - [  -0.0005827000000000, -0.0002446000000000, -0.0005959500000000 ]  - [  -0.0067683100000000, -0.0088882200000000, -0.0017461900000000 ]  - [  -0.0000699700000000,  0.0012353000000000,  0.0033426800000000 ]  - [   0.0000913100000000, -0.0015561200000000,  0.0009467200000000 ]  - [   0.0005672300000000, -0.0041816600000000,  0.0017499200000000 ]  - [  -0.0002889600000000,  0.0018923200000000,  0.0017990500000000 ]  - [   0.0013218000000000,  0.0036855100000000, -0.0000172800000000 ]  - [  -0.0013607200000000,  0.0047727300000000,  0.0016476300000000 ]  - [   0.0024647900000000, -0.0007914600000000,  0.0001503300000000 ]- atom:    1  displacement:    [  -0.0099998667085762,  0.0000000000000000, -0.0000516314895138 ]  forces:  - [   0.1066788000000000,  0.0153936600000000, -0.0007975700000000 ]  - [  -0.0087597500000000, -0.0004794300000000,  0.0016191300000000 ]  - [   0.0043944500000000,  0.0011529200000000,  0.0023311300000000 ]  - [  -0.0050878700000000,  0.0001874200000000,  0.0017524700000000 ]  - [   0.0085893400000000, -0.0009740300000000,  0.0114673800000000 ]  - [  -0.0067517200000000, -0.0000327400000000,  0.0005522700000000 ]  - [   0.0030565300000000, -0.0003784100000000,  0.0036912400000000 ]  - [  -0.0047422100000000, -0.0002065100000000,  0.0011097700000000 ]  - [   0.0078247700000000, -0.0115112200000000, -0.0121532100000000 ]  - [  -0.0032946300000000,  0.0028404100000000, -0.0020466900000000 ]  - [   0.0078395600000000,  0.0086917200000000, -0.0085815900000000 ]  - [  -0.0033002400000000, -0.0015866100000000, -0.0017373700000000 ]  - [  -0.0004091000000000, -0.0142854300000000,  0.0100424800000000 ]  - [  -0.0033448000000000,  0.0021368800000000, -0.0035761200000000 ]  - [   0.0039023900000000,  0.0083343300000000,  0.0054962500000000 ]  - [  -0.0026052800000000, -0.0029721600000000, -0.0038663400000000 ]  - [   0.0018701400000000,  0.0202236400000000,  0.0140540300000000 ]  - [  -0.0104715600000000, -0.0006053000000000, -0.0027266400000000 ]  - [   0.0100536400000000, -0.0183673100000000,  0.0123686400000000 ]  - [  -0.0084287500000000,  0.0070965800000000, -0.0041215000000000 ]  - [   0.0151668100000000,  0.0078693900000000, -0.0174135500000000 ]  - [  -0.0066406500000000, -0.0040549100000000, -0.0024268200000000 ]  - [   0.0076404600000000, -0.0059515900000000, -0.0028074500000000 ]  - [  -0.0066523700000000, -0.0013439200000000, -0.0021207200000000 ]  - [  -0.0436952600000000,  0.0036617900000000, -0.0093446300000000 ]  - [  -0.0286701600000000,  0.0095462800000000,  0.0022340300000000 ]  - [  -0.0008481100000000,  0.0012542500000000,  0.0007804000000000 ]  - [  -0.0034187800000000,  0.0023206600000000,  0.0001991700000000 ]  - [  -0.0019726900000000, -0.0008062600000000,  0.0018656300000000 ]  - [  -0.0066348400000000, -0.0043680400000000, -0.0029737300000000 ]  - [  -0.0004427300000000, -0.0031083200000000,  0.0006397700000000 ]  - [  -0.0017176100000000, -0.0013130900000000,  0.0003743300000000 ]  - [   0.0027379500000000,  0.0030878200000000, -0.0071837700000000 ]  - [   0.0096206500000000, -0.0081356400000000,  0.0001918100000000 ]  - [  -0.0008298200000000, -0.0044503800000000, -0.0016991300000000 ]  - [   0.0003106600000000, -0.0021962300000000, -0.0014740300000000 ]  - [  -0.0023740300000000,  0.0008092200000000,  0.0010574500000000 ]  - [   0.0024874900000000,  0.0041995400000000, -0.0009696500000000 ]  - [  -0.0021771500000000,  0.0018070400000000, -0.0020269300000000 ]  - [   0.0000672600000000,  0.0025981300000000, -0.0012423700000000 ]  - [  -0.0150333500000000,  0.0044245100000000,  0.0034759000000000 ]  - [   0.0020869200000000,  0.0002251700000000, -0.0003071000000000 ]  - [  -0.0021709400000000,  0.0034252800000000,  0.0022608900000000 ]  - [   0.0015100900000000, -0.0007434900000000, -0.0002151100000000 ]  - [  -0.0014019300000000, -0.0027477100000000, -0.0015448400000000 ]  - [   0.0014647200000000,  0.0005876900000000,  0.0011063500000000 ]  - [  -0.0016000200000000, -0.0001453100000000, -0.0029228000000000 ]  - [   0.0016347400000000, -0.0003350100000000,  0.0010978400000000 ]  - 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