# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/916f5b13-176b-43c0-81f1-88031d02562e/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 Ag3SnP7 / P2_1/m (11) / materials id 29849](https://mdr.nims.go.jp/datasets/5dd8d5f2-c85b-4b76-8176-6d58d5c45ce0)

## 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/m"  number: 11  Hall_symbol: "-P 2yb"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.315710900000000,     0.000000000000000,     0.002536770000000 ] # a  - [     0.000000000000000,    10.998342320000001,     0.000000000000000 ] # b  - [    -2.030928090000000,     0.000000000000000,     6.144077400000000 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.191134390000000,  0.250000000000000,  0.957541620000000 ]    mass: 118.710000  - symbol: Sn # 2    coordinates: [  0.808865610000000,  0.750000000000000,  0.042458380000000 ]    mass: 118.710000  - symbol: Ag # 3    coordinates: [  0.573573360000000,  0.250000000000000,  0.324587540000000 ]    mass: 107.868200  - symbol: Ag # 4    coordinates: [  0.426426640000000,  0.750000000000000,  0.675412460000000 ]    mass: 107.868200  - symbol: Ag # 5    coordinates: [  0.191684750000000,  0.102562550000000,  0.314278330000000 ]    mass: 107.868200  - symbol: Ag # 6    coordinates: [  0.808315250000000,  0.602562550000000,  0.685721670000000 ]    mass: 107.868200  - symbol: Ag # 7    coordinates: [  0.808315250000000,  0.897437450000000,  0.685721670000000 ]    mass: 107.868200  - symbol: Ag # 8    coordinates: [  0.191684750000000,  0.397437450000000,  0.314278330000000 ]    mass: 107.868200  - symbol: P  # 9    coordinates: [  0.666641020000000,  0.079108180000000,  0.840154190000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.333358980000000,  0.579108180000000,  0.159845810000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.333358980000000,  0.920891820000000,  0.159845810000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.666641020000000,  0.420891820000000,  0.840154190000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.780523610000000,  0.090875680000000,  0.196458150000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.219476390000000,  0.590875680000000,  0.803541850000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.219476390000000,  0.909124320000000,  0.803541850000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.780523610000000,  0.409124320000000,  0.196458150000000 ]    mass: 30.973762  - symbol: P  # 17    coordinates: [  0.301788310000000,  0.090359840000000,  0.712460360000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.698211690000000,  0.590359840000000,  0.287539640000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.698211690000000,  0.909640160000000,  0.287539640000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.301788310000000,  0.409640160000000,  0.712460360000000 ]    mass: 30.973762  - symbol: P  # 21    coordinates: [  0.767831900000000,  0.250000000000000,  0.721521860000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.232168100000000,  0.750000000000000,  0.278478140000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [     0.158314283925590,     0.000000000000000,     0.052330871722533 ] # a*  - [     0.000000000000000,     0.090922792808653,     0.000000000000000 ] # b*  - [    -0.000065364887173,     0.000000000000000,     0.162736759894096 ] # c*unit_cell:  lattice:  - [     6.315710900000000,     0.000000000000000,     0.002536770000000 ] # a  - [     0.000000000000000,    10.998342320000001,     0.000000000000000 ] # b  - [    -2.030928090000000,     0.000000000000000,     6.144077400000000 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.191134390000000,  0.250000000000000,  0.957541620000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 2    coordinates: [  0.808865610000000,  0.750000000000000,  0.042458380000000 ]    mass: 118.710000    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.573573360000000,  0.250000000000000,  0.324587540000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 4    coordinates: [  0.426426640000000,  0.750000000000000,  0.675412460000000 ]    mass: 107.868200    reduced_to: 4  - symbol: Ag # 5    coordinates: [  0.191684750000000,  0.102562550000000,  0.314278330000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 6    coordinates: [  0.808315250000000,  0.602562550000000,  0.685721670000000 ]    mass: 107.868200    reduced_to: 6  - symbol: Ag # 7    coordinates: [  0.808315250000000,  0.897437450000000,  0.685721670000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 8    coordinates: [  0.191684750000000,  0.397437450000000,  0.314278330000000 ]    mass: 107.868200    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.666641020000000,  0.079108180000000,  0.840154190000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.333358980000000,  0.579108180000000,  0.159845810000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.333358980000000,  0.920891820000000,  0.159845810000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.666641020000000,  0.420891820000000,  0.840154190000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.780523610000000,  0.090875680000000,  0.196458150000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.219476390000000,  0.590875680000000,  0.803541850000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.219476390000000,  0.909124320000000,  0.803541850000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.780523610000000,  0.409124320000000,  0.196458150000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.301788310000000,  0.090359840000000,  0.712460360000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.698211690000000,  0.590359840000000,  0.287539640000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.698211690000000,  0.909640160000000,  0.287539640000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.301788310000000,  0.409640160000000,  0.712460360000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.767831900000000,  0.250000000000000,  0.721521860000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.232168100000000,  0.750000000000000,  0.278478140000000 ]    mass: 30.973762    reduced_to: 22supercell:  lattice:  - [    12.631421800000000,     0.000000000000000,     0.005073540000000 ] # a  - [     0.000000000000000,    10.998342320000001,     0.000000000000000 ] # b  - [    -4.061856180000000,     0.000000000000000,    12.288154799999999 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.095567195000000,  0.250000000000000,  0.478770810000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 2    coordinates: [  0.595567195000000,  0.250000000000000,  0.478770810000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 3    coordinates: [  0.095567195000000,  0.250000000000000,  0.978770810000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 4    coordinates: [  0.595567195000000,  0.250000000000000,  0.978770810000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 5    coordinates: [  0.404432805000000,  0.750000000000000,  0.021229190000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 6    coordinates: [  0.904432805000000,  0.750000000000000,  0.021229190000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 7    coordinates: [  0.404432805000000,  0.750000000000000,  0.521229190000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 8    coordinates: [  0.904432805000000,  0.750000000000000,  0.521229190000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Ag # 9    coordinates: [  0.286786680000000,  0.250000000000000,  0.162293770000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 10    coordinates: [  0.786786680000000,  0.250000000000000,  0.162293770000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 11    coordinates: [  0.286786680000000,  0.250000000000000,  0.662293770000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 12    coordinates: [  0.786786680000000,  0.250000000000000,  0.662293770000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 13    coordinates: [  0.213213320000000,  0.750000000000000,  0.337706230000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 14    coordinates: [  0.713213320000000,  0.750000000000000,  0.337706230000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 15    coordinates: [  0.213213320000000,  0.750000000000000,  0.837706230000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 16    coordinates: [  0.713213320000000,  0.750000000000000,  0.837706230000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 17    coordinates: [  0.095842375000000,  0.102562550000000,  0.157139165000000 ]    mass: 107.868200    reduced_to: 17  - symbol: Ag # 18    coordinates: [  0.595842375000000,  0.102562550000000,  0.157139165000000 ]    mass: 107.868200    reduced_to: 17  - symbol: Ag # 19    coordinates: [  0.095842375000000,  0.102562550000000,  0.657139165000000 ]    mass: 107.868200    reduced_to: 17  - symbol: Ag # 20    coordinates: [  0.595842375000000,  0.102562550000000,  0.657139165000000 ]    mass: 107.868200    reduced_to: 17  - symbol: Ag # 21    coordinates: [  0.404157625000000,  0.602562550000000,  0.342860835000000 ]    mass: 107.868200    reduced_to: 21  - symbol: Ag # 22    coordinates: [  0.904157625000000,  0.602562550000000,  0.342860835000000 ]    mass: 107.868200    reduced_to: 21  - symbol: Ag # 23    coordinates: [  0.404157625000000,  0.602562550000000,  0.842860835000000 ]    mass: 107.868200    reduced_to: 21  - symbol: Ag # 24    coordinates: [  0.904157625000000,  0.602562550000000,  0.842860835000000 ]    mass: 107.868200    reduced_to: 21  - symbol: Ag # 25    coordinates: [  0.404157625000000,  0.897437450000000,  0.342860835000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 26    coordinates: [  0.904157625000000,  0.897437450000000,  0.342860835000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 27    coordinates: [  0.404157625000000,  0.897437450000000,  0.842860835000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 28    coordinates: [  0.904157625000000,  0.897437450000000,  0.842860835000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 29    coordinates: [  0.095842375000000,  0.397437450000000,  0.157139165000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 30    coordinates: [  0.595842375000000,  0.397437450000000,  0.157139165000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 31    coordinates: [  0.095842375000000,  0.397437450000000,  0.657139165000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 32    coordinates: [  0.595842375000000,  0.397437450000000,  0.657139165000000 ]    mass: 107.868200    reduced_to: 29  - symbol: P  # 33    coordinates: [  0.333320510000000,  0.079108180000000,  0.420077095000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.833320510000000,  0.079108180000000,  0.420077095000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 35    coordinates: [  0.333320510000000,  0.079108180000000,  0.920077095000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 36    coordinates: [  0.833320510000000,  0.079108180000000,  0.920077095000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 37    coordinates: [  0.166679490000000,  0.579108180000000,  0.079922905000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.666679490000000,  0.579108180000000,  0.079922905000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 39    coordinates: [  0.166679490000000,  0.579108180000000,  0.579922905000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 40    coordinates: [  0.666679490000000,  0.579108180000000,  0.579922905000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 41    coordinates: [  0.166679490000000,  0.920891820000000,  0.079922905000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 42    coordinates: [  0.666679490000000,  0.920891820000000,  0.079922905000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 43    coordinates: [  0.166679490000000,  0.920891820000000,  0.579922905000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 44    coordinates: [  0.666679490000000,  0.920891820000000,  0.579922905000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 45    coordinates: [  0.333320510000000,  0.420891820000000,  0.420077095000000 ]    mass: 30.973762    reduced_to: 45  - symbol: P  # 46    coordinates: [  0.833320510000000,  0.420891820000000,  0.420077095000000 ]    mass: 30.973762    reduced_to: 45  - symbol: P  # 47    coordinates: [  0.333320510000000,  0.420891820000000,  0.920077095000000 ]    mass: 30.973762    reduced_to: 45  - symbol: P  # 48    coordinates: [  0.833320510000000,  0.420891820000000,  0.920077095000000 ]    mass: 30.973762    reduced_to: 45  - symbol: P  # 49    coordinates: [  0.390261805000000,  0.090875680000000,  0.098229075000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 50    coordinates: [  0.890261805000000,  0.090875680000000,  0.098229075000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 51    coordinates: [  0.390261805000000,  0.090875680000000,  0.598229075000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 52    coordinates: [  0.890261805000000,  0.090875680000000,  0.598229075000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 53    coordinates: [  0.109738195000000,  0.590875680000000,  0.401770925000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 54    coordinates: [  0.609738195000000,  0.590875680000000,  0.401770925000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 55    coordinates: [  0.109738195000000,  0.590875680000000,  0.901770925000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 56    coordinates: [  0.609738195000000,  0.590875680000000,  0.901770925000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 57    coordinates: [  0.109738195000000,  0.909124320000000,  0.401770925000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 58    coordinates: [  0.609738195000000,  0.909124320000000,  0.401770925000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 59    coordinates: [  0.109738195000000,  0.909124320000000,  0.901770925000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 60    coordinates: [  0.609738195000000,  0.909124320000000,  0.901770925000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 61    coordinates: [  0.390261805000000,  0.409124320000000,  0.098229075000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 62    coordinates: [  0.890261805000000,  0.409124320000000,  0.098229075000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 63    coordinates: [  0.390261805000000,  0.409124320000000,  0.598229075000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 64    coordinates: [  0.890261805000000,  0.409124320000000,  0.598229075000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 65    coordinates: [  0.150894155000000,  0.090359840000000,  0.356230180000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 66    coordinates: [  0.650894155000000,  0.090359840000000,  0.356230180000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 67    coordinates: [  0.150894155000000,  0.090359840000000,  0.856230180000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 68    coordinates: [  0.650894155000000,  0.090359840000000,  0.856230180000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 69    coordinates: [  0.349105845000000,  0.590359840000000,  0.143769820000000 ]    mass: 30.973762    reduced_to: 69  - symbol: P  # 70    coordinates: [  0.849105845000000,  0.590359840000000,  0.143769820000000 ]    mass: 30.973762    reduced_to: 69  - symbol: P  # 71    coordinates: [  0.349105845000000,  0.590359840000000,  0.643769820000000 ]    mass: 30.973762    reduced_to: 69  - symbol: P  # 72    coordinates: [  0.849105845000000,  0.590359840000000,  0.643769820000000 ]    mass: 30.973762    reduced_to: 69  - symbol: P  # 73    coordinates: [  0.349105845000000,  0.909640160000000,  0.143769820000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 74    coordinates: [  0.849105845000000,  0.909640160000000,  0.143769820000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 75    coordinates: [  0.349105845000000,  0.909640160000000,  0.643769820000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 76    coordinates: [  0.849105845000000,  0.909640160000000,  0.643769820000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 77    coordinates: [  0.150894155000000,  0.409640160000000,  0.356230180000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 78    coordinates: [  0.650894155000000,  0.409640160000000,  0.356230180000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 79    coordinates: [  0.150894155000000,  0.409640160000000,  0.856230180000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 80    coordinates: [  0.650894155000000,  0.409640160000000,  0.856230180000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 81    coordinates: [  0.383915950000000,  0.250000000000000,  0.360760930000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 82    coordinates: [  0.883915950000000,  0.250000000000000,  0.360760930000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 83    coordinates: [  0.383915950000000,  0.250000000000000,  0.860760930000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 84    coordinates: [  0.883915950000000,  0.250000000000000,  0.860760930000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 85    coordinates: [  0.116084050000000,  0.750000000000000,  0.139239070000000 ]    mass: 30.973762    reduced_to: 85  - symbol: P  # 86    coordinates: [  0.616084050000000,  0.750000000000000,  0.139239070000000 ]    mass: 30.973762    reduced_to: 85  - symbol: P  # 87    coordinates: [  0.116084050000000,  0.750000000000000,  0.639239070000000 ]    mass: 30.973762    reduced_to: 85  - symbol: P  # 88    coordinates: [  0.616084050000000,  0.750000000000000,  0.639239070000000 ]    mass: 30.973762    reduced_to: 85born_effective_charge:- # 1 (Sn)  - [  3.114874440000000,  0.000000000000000,  0.426648280000000 ]  - [  0.000000000000000,  2.107053000000000,  0.000000000000000 ]  - [  0.099049290000000,  0.000000000000000,  1.924794690000000 ]- # 2 (Sn)  - [  3.114874440000000,  0.000000000000000,  0.426648280000000 ]  - [  0.000000000000000,  2.107053000000000,  0.000000000000000 ]  - [  0.099049290000000,  0.000000000000000,  1.924794690000000 ]- # 3 (Ag)  - [  0.352004500000000,  0.000000000000000,  0.001583690000000 ]  - [  0.000000000000000,  0.134123120000000,  0.000000000000000 ]  - [  0.076426610000000,  0.000000000000000,  0.229617600000000 ]- # 4 (Ag)  - [  0.352004500000000,  0.000000000000000,  0.001583690000000 ]  - [  0.000000000000000,  0.134123120000000,  0.000000000000000 ]  - [  0.076426610000000,  0.000000000000000,  0.229617600000000 ]- # 5 (Ag)  - [  0.338097520000000,  0.049539960000000,  0.113345150000000 ]  - [ -0.022796290000000,  0.617982540000000, -0.051634520000000 ]  - [ -0.027033810000000, -0.047178090000000,  0.264646600000000 ]- # 6 (Ag)  - [  0.338097520000000, -0.049539960000000,  0.113345150000000 ]  - [  0.022796290000000,  0.617982540000000,  0.051634520000000 ]  - [ -0.027033810000000,  0.047178090000000,  0.264646600000000 ]- # 7 (Ag)  - [  0.338097520000000,  0.049539960000000,  0.113345150000000 ]  - [ -0.022796290000000,  0.617982540000000, -0.051634520000000 ]  - [ -0.027033810000000, -0.047178090000000,  0.264646600000000 ]- # 8 (Ag)  - [  0.338097520000000, -0.049539960000000,  0.113345150000000 ]  - [  0.022796290000000,  0.617982540000000,  0.051634520000000 ]  - [ -0.027033810000000,  0.047178090000000,  0.264646600000000 ]- # 9 (P)  - [ -0.410037750000000,  0.301115050000000,  0.437094250000000 ]  - [ -0.059622300000000, -0.870414490000000,  0.134162270000000 ]  - [  0.340748920000000,  0.164564910000000, -0.136846090000000 ]- # 10 (P)  - [ -0.410037750000000, -0.301115050000000,  0.437094250000000 ]  - [  0.059622300000000, -0.870414490000000, -0.134162270000000 ]  - [  0.340748920000000, -0.164564910000000, -0.136846090000000 ]- # 11 (P)  - [ -0.410037750000000,  0.301115050000000,  0.437094250000000 ]  - [ -0.059622300000000, -0.870414490000000,  0.134162270000000 ]  - [  0.340748920000000,  0.164564910000000, -0.136846090000000 ]- # 12 (P)  - [ -0.410037750000000, -0.301115050000000,  0.437094250000000 ]  - [  0.059622300000000, -0.870414490000000, -0.134162270000000 ]  - [  0.340748920000000, -0.164564910000000, -0.136846090000000 ]- # 13 (P)  - [ -0.592437530000000, -0.306517610000000, -0.045300410000000 ]  - [ -0.106390470000000, -0.881613250000000,  0.117021560000000 ]  - [ -0.059584520000000, -0.025926070000000, -1.221052450000000 ]- # 14 (P)  - [ -0.592437530000000,  0.306517610000000, -0.045300410000000 ]  - [  0.106390470000000, -0.881613250000000, -0.117021560000000 ]  - [ -0.059584520000000,  0.025926070000000, -1.221052450000000 ]- # 15 (P)  - [ -0.592437530000000, -0.306517610000000, -0.045300410000000 ]  - [ -0.106390470000000, -0.881613250000000,  0.117021560000000 ]  - [ -0.059584520000000, -0.025926070000000, -1.221052450000000 ]- # 16 (P)  - [ -0.592437530000000,  0.306517610000000, -0.045300410000000 ]  - [  0.106390470000000, -0.881613250000000, -0.117021560000000 ]  - [ -0.059584520000000,  0.025926070000000, -1.221052450000000 ]- # 17 (P)  - [ -0.676900050000000,  0.501089870000000, -0.373010280000000 ]  - [  0.115009550000000, -0.314162590000000, -0.242528860000000 ]  - [ -0.079193980000000, -0.176846320000000, -0.136873500000000 ]- # 18 (P)  - [ -0.676900050000000, -0.501089870000000, -0.373010280000000 ]  - [ -0.115009550000000, -0.314162590000000,  0.242528860000000 ]  - [ -0.079193980000000,  0.176846320000000, -0.136873500000000 ]- # 19 (P)  - [ -0.676900050000000,  0.501089870000000, -0.373010280000000 ]  - [  0.115009550000000, -0.314162590000000, -0.242528860000000 ]  - [ -0.079193980000000, -0.176846320000000, -0.136873500000000 ]- # 20 (P)  - [ -0.676900050000000, -0.501089870000000, -0.373010280000000 ]  - [ -0.115009550000000, -0.314162590000000,  0.242528860000000 ]  - [ -0.079193980000000,  0.176846320000000, -0.136873500000000 ]- # 21 (P)  - [ -0.784323330000000,  0.000000000000000, -0.692489360000000 ]  - [  0.000000000000000,  0.655239430000000,  0.000000000000000 ]  - [ -0.525349090000000,  0.000000000000000,  0.305838560000000 ]- # 22 (P)  - [ -0.784323330000000,  0.000000000000000, -0.692489360000000 ]  - [  0.000000000000000,  0.655239430000000,  0.000000000000000 ]  - [ -0.525349090000000,  0.000000000000000,  0.305838560000000 ]dielectric_constant:  - [ 16.875052010000001,  0.000000000000000,  0.704672500000000 ]  - [  0.000000000000000, 21.355209570000000,  0.000000000000000 ]  - [  0.704661540000000,  0.000000000000000, 16.583806010000000 ]displacements:- atom:    1  displacement:    [   0.0099999991933453,  0.0000000000000000,  0.0000040166021459 ]  forces:  - [  -0.0954496900000000,  0.0000000000000000, -0.0131254800000000 ]  - [  -0.0174312900000000,  0.0000000000000000, -0.0173257100000000 ]  - [  -0.0185270400000000,  0.0000000000000000, -0.0179940700000000 ]  - [  -0.0174074600000000,  0.0000000000000000, -0.0166971300000000 ]  - [   0.0189611500000000,  0.0000000000000000,  0.0174559900000000 ]  - [   0.0184574500000000,  0.0000000000000000,  0.0171559900000000 ]  - [   0.0200944100000000,  0.0000000000000000,  0.0173675300000000 ]  - [   0.0177815800000000,  0.0000000000000000,  0.0174042600000000 ]  - [  -0.0082667500000000,  0.0000000000000000,  0.0130422800000000 ]  - [  -0.0086299900000000,  0.0000000000000000,  0.0144104500000000 ]  - [  -0.0018010100000000,  0.0000000000000000,  0.0219310000000000 ]  - [  -0.0080727000000000,  0.0000000000000000,  0.0128310200000000 ]  - [   0.0086776800000000,  0.0000000000000000, -0.0134530900000000 ]  - [   0.0081161800000000,  0.0000000000000000, -0.0130399900000000 ]  - [   0.0083330800000000,  0.0000000000000000, -0.0129793400000000 ]  - [   0.0082046800000000,  0.0000000000000000, -0.0129551200000000 ]  - [  -0.0137360600000000,  0.0058076300000000,  0.0161567400000000 ]  - [  -0.0138035000000000,  0.0052739900000000,  0.0164202200000000 ]  - [  -0.0131926300000000,  0.0075353400000000,  0.0135189900000000 ]  - [  -0.0132569300000000,  0.0056041500000000,  0.0165469100000000 ]  - [   0.0136370100000000,  0.0054274600000000, -0.0163314800000000 ]  - [   0.0131985400000000,  0.0053036900000000, -0.0166173300000000 ]  - [   0.0136241900000000,  0.0054528000000000, -0.0165545500000000 ]  - [   0.0135271800000000,  0.0055890600000000, -0.0166132800000000 ]  - [   0.0136370100000000, -0.0054274600000000, -0.0163314800000000 ]  - [   0.0131985400000000, -0.0053036900000000, -0.0166173300000000 ]  - [   0.0136241900000000, -0.0054528000000000, -0.0165545500000000 ]  - [   0.0135271800000000, -0.0055890600000000, -0.0166132800000000 ]  - [  -0.0137360600000000, -0.0058076300000000,  0.0161567400000000 ]  - [  -0.0138035000000000, -0.0052739900000000,  0.0164202200000000 ]  - [  -0.0131926300000000, -0.0075353400000000,  0.0135189900000000 ]  - [  -0.0132569300000000, -0.0056041500000000,  0.0165469100000000 ]  - [   0.0172922700000000, -0.0045444000000000, -0.0158921200000000 ]  - [   0.0155128700000000,  0.0022276600000000, -0.0142020300000000 ]  - [   0.0122194400000000, -0.0028164200000000, -0.0146336700000000 ]  - [   0.0134686700000000, -0.0026703400000000, -0.0146041000000000 ]  - [  -0.0130147900000000, -0.0020674000000000,  0.0146741400000000 ]  - [  -0.0132508300000000, -0.0025660400000000,  0.0145450000000000 ]  - [  -0.0132442600000000, -0.0024095000000000,  0.0150728300000000 ]  - [  -0.0132092800000000, -0.0021249100000000,  0.0141594100000000 ]  - [  -0.0130147900000000,  0.0020674000000000,  0.0146741400000000 ]  - [  -0.0132508300000000,  0.0025660400000000,  0.0145450000000000 ]  - [  -0.0132442600000000,  0.0024095000000000,  0.0150728300000000 ]  - [  -0.0132092800000000,  0.0021249100000000,  0.0141594100000000 ]  - [   0.0172922700000000,  0.0045444000000000, -0.0158921200000000 ]  - [   0.0155128700000000, -0.0022276600000000, -0.0142020300000000 ]  - [   0.0122194400000000,  0.0028164200000000, -0.0146336700000000 ]  - [   0.0134686700000000,  0.0026703400000000, -0.0146041000000000 ]  - [   0.0120023900000000, -0.0243959500000000,  0.0158137900000000 ]  - [   0.0106223200000000, -0.0240878400000000,  0.0155455600000000 ]  - [   0.0133263500000000, -0.0259537100000000,  0.0160470700000000 ]  - [   0.0127326100000000, -0.0242416800000000,  0.0146059300000000 ]  - [  -0.0140349900000000, -0.0250031300000000, -0.0141421400000000 ]  - [  -0.0117905900000000, -0.0244678300000000, -0.0153841900000000 ]  - [  -0.0117601400000000, -0.0249414000000000, -0.0155245000000000 ]  - [  -0.0113292300000000, -0.0245310600000000, -0.0156745300000000 ]  - [  -0.0140349900000000,  0.0250031300000000, -0.0141421400000000 ]  - [  -0.0117905900000000,  0.0244678300000000, -0.0153841900000000 ]  - [  -0.0117601400000000,  0.0249414000000000, -0.0155245000000000 ]  - [  -0.0113292300000000,  0.0245310600000000, -0.0156745300000000 ]  - [   0.0120023900000000,  0.0243959500000000,  0.0158137900000000 ]  - [   0.0106223200000000,  0.0240878400000000,  0.0155455600000000 ]  - [   0.0133263500000000,  0.0259537100000000,  0.0160470700000000 ]  - [   0.0127326100000000,  0.0242416800000000,  0.0146059300000000 ]  - [   0.0058095700000000, -0.0324476800000000, -0.0248241100000000 ]  - [  -0.0075863500000000, -0.0187699300000000, -0.0112659300000000 ]  - [  -0.0075727800000000, -0.0182123200000000, -0.0114835200000000 ]  - [  -0.0075486800000000, -0.0184310500000000, -0.0119719800000000 ]  - [   0.0075941400000000, -0.0186212000000000,  0.0116914500000000 ]  - [   0.0076766500000000, -0.0182338000000000,  0.0118166500000000 ]  - [   0.0073015600000000, -0.0184390900000000,  0.0119923400000000 ]  - [   0.0076582400000000, -0.0188392400000000,  0.0120712100000000 ]  - [   0.0075941400000000,  0.0186212000000000,  0.0116914500000000 ]  - [   0.0076766500000000,  0.0182338000000000,  0.0118166500000000 ]  - [   0.0073015600000000,  0.0184390900000000,  0.0119923400000000 ]  - [   0.0076582400000000,  0.0188392400000000,  0.0120712100000000 ]  - [   0.0058095700000000,  0.0324476800000000, -0.0248241100000000 ]  - [  -0.0075863500000000,  0.0187699300000000, -0.0112659300000000 ]  - [  -0.0075727800000000,  0.0182123200000000, -0.0114835200000000 ]  - [  -0.0075486800000000,  0.0184310500000000, -0.0119719800000000 ]  - [   0.0428059100000000,  0.0000000000000000, -0.0302485100000000 ]  - [   0.0735739400000000,  0.0000000000000000, -0.0127013900000000 ]  - [   0.0423912600000000,  0.0000000000000000, -0.0296408200000000 ]  - [   0.0431000200000000,  0.0000000000000000, -0.0297558700000000 ]  - [  -0.0432661700000000,  0.0000000000000000,  0.0294497400000000 ]  - [  -0.0430308400000000,  0.0000000000000000,  0.0297577900000000 ]  - [  -0.0432090500000000,  0.0000000000000000,  0.0296066200000000 ]  - [  -0.0431513100000000,  0.0000000000000000,  0.0295862600000000 ]- atom:    1  displacement:    [  -0.0099999991933453,  0.0000000000000000, -0.0000040166021459 ]  forces:  - [   0.0587964300000000,  0.0000000000000000, -0.0204534800000000 ]  - [  -0.0200896700000000,  0.0000000000000000, -0.0173162400000000 ]  - [  -0.0190002400000000,  0.0000000000000000, -0.0166437200000000 ]  - [  -0.0201117200000000,  0.0000000000000000, -0.0179428400000000 ]  - [   0.0185643900000000,  0.0000000000000000,  0.0171859600000000 ]  - [   0.0190669900000000,  0.0000000000000000,  0.0174861900000000 ]  - [   0.0174366100000000,  0.0000000000000000,  0.0172603600000000 ]  - [   0.0197450100000000,  0.0000000000000000,  0.0172325600000000 ]  - [  -0.0083101300000000,  0.0000000000000000,  0.0129353800000000 ]  - [  -0.0079541400000000,  0.0000000000000000,  0.0115682800000000 ]  - [  -0.0146302600000000,  0.0000000000000000,  0.0043456100000000 ]  - [  -0.0085052300000000,  0.0000000000000000,  0.0131473900000000 ]  - [   0.0078953600000000,  0.0000000000000000, -0.0125173000000000 ]  - [   0.0084577700000000,  0.0000000000000000, -0.0129349600000000 ]  - [   0.0082405700000000,  0.0000000000000000, -0.0129961500000000 ]  - [   0.0083686900000000,  0.0000000000000000, -0.0130199100000000 ]  - [  -0.0133970200000000,  0.0051883400000000,  0.0169593300000000 ]  - [  -0.0133342700000000,  0.0057201200000000,  0.0166960700000000 ]  - [  -0.0139189600000000,  0.0034659500000000,  0.0195855200000000 ]  - [  -0.0138775000000000,  0.0053911200000000,  0.0165697400000000 ]  - [   0.0135020700000000,  0.0055704000000000, -0.0167792000000000 ]  - [   0.0139397700000000,  0.0056915300000000, -0.0164964900000000 ]  - [   0.0135123700000000,  0.0055423700000000, -0.0165605900000000 ]  - [   0.0136087900000000,  0.0054057300000000, -0.0165014300000000 ]  - [   0.0135020700000000, -0.0055704000000000, -0.0167792000000000 ]  - [   0.0139397700000000, -0.0056915300000000, -0.0164964900000000 ]  - [   0.0135123700000000, -0.0055423700000000, -0.0165605900000000 ]  - [   0.0136087900000000, -0.0054057300000000, -0.0165014300000000 ]  - [  -0.0133970200000000, -0.0051883400000000,  0.0169593300000000 ]  - [  -0.0133342700000000, -0.0057201200000000,  0.0166960700000000 ]  - [  -0.0139189600000000, -0.0034659500000000,  0.0195855200000000 ]  - [  -0.0138775000000000, -0.0053911200000000,  0.0165697400000000 ]  - [   0.0090071000000000, -0.0002467400000000, -0.0131059000000000 ]  - [   0.0106835600000000, -0.0069833400000000, -0.0148073000000000 ]  - [   0.0140354200000000, -0.0019382800000000, -0.0143235600000000 ]  - [   0.0127875200000000, -0.0020803000000000, -0.0143531900000000 ]  - [  -0.0132432900000000, -0.0026819900000000,  0.0142818300000000 ]  - [  -0.0130076700000000, -0.0021846600000000,  0.0144119600000000 ]  - [  -0.0130203200000000, -0.0023484400000000,  0.0138769100000000 ]  - [  -0.0130491800000000, -0.0026238100000000,  0.0147929300000000 ]  - [  -0.0132432900000000,  0.0026819900000000,  0.0142818300000000 ]  - [  -0.0130076700000000,  0.0021846600000000,  0.0144119600000000 ]  - [  -0.0130203200000000,  0.0023484400000000,  0.0138769100000000 ]  - [  -0.0130491800000000,  0.0026238100000000,  0.0147929300000000 ]  - [   0.0090071000000000,  0.0002467400000000, -0.0131059000000000 ]  - [   0.0106835600000000,  0.0069833400000000, -0.0148073000000000 ]  - [   0.0140354200000000,  0.0019382800000000, -0.0143235600000000 ]  - [   0.0127875200000000,  0.0020803000000000, -0.0143531900000000 ]  - [   0.0110056900000000, -0.0248074100000000,  0.0155558200000000 ]  - [   0.0123842800000000, -0.0251149400000000,  0.0158297000000000 ]  - [   0.0097058000000000, -0.0232747500000000,  0.0153367600000000 ]  - [   0.0102568600000000, -0.0249682400000000,  0.0167719300000000 ]  - [  -0.0089645600000000, -0.0242000600000000, -0.0172195700000000 ]  - [  -0.0112257100000000, -0.0247408800000000, -0.0159854200000000 ]  - [  -0.0112464100000000, -0.0242621900000000, -0.0158441900000000 ]  - [  -0.0116785200000000, -0.0246729800000000, -0.0156936400000000 ]  - [  -0.0089645600000000,  0.0242000600000000, -0.0172195700000000 ]  - [  -0.0112257100000000,  0.0247408800000000, -0.0159854200000000 ]  - [  -0.0112464100000000,  0.0242621900000000, -0.0158441900000000 ]  - [  -0.0116785200000000,  0.0246729800000000, -0.0156936400000000 ]  - [   0.0110056900000000,  0.0248074100000000,  0.0155558200000000 ]  - [   0.0123842800000000,  0.0251149400000000,  0.0158297000000000 ]  - [   0.0097058000000000,  0.0232747500000000,  0.0153367600000000 ]  - [   0.0102568600000000,  0.0249682400000000,  0.0167719300000000 ]  - [  -0.0209167200000000, -0.0046084300000000,  0.0010213700000000 ]  - [  -0.0075355800000000, -0.0180961100000000, -0.0123030900000000 ]  - [  -0.0075376300000000, -0.0186209700000000, -0.0121031400000000 ]  - [  -0.0075645000000000, -0.0184074700000000, -0.0116070700000000 ]  - [   0.0075157600000000, -0.0182158600000000,  0.0118880800000000 ]  - [   0.0074343700000000, -0.0186034200000000,  0.0117619500000000 ]  - [   0.0078067400000000, -0.0183987500000000,  0.0115926200000000 ]  - [   0.0074488700000000, -0.0179928900000000,  0.0115101300000000 ]  - [   0.0075157600000000,  0.0182158600000000,  0.0118880800000000 ]  - [   0.0074343700000000,  0.0186034200000000,  0.0117619500000000 ]  - [   0.0078067400000000,  0.0183987500000000,  0.0115926200000000 ]  - [   0.0074488700000000,  0.0179928900000000,  0.0115101300000000 ]  - [  -0.0209167200000000,  0.0046084300000000,  0.0010213700000000 ]  - [  -0.0075355800000000,  0.0180961100000000, -0.0123030900000000 ]  - [  -0.0075376300000000,  0.0186209700000000, -0.0121031400000000 ]  - [  -0.0075645000000000,  0.0184074700000000, -0.0116070700000000 ]  - [   0.0433801800000000,  0.0000000000000000, -0.0291785700000000 ]  - [   0.0116184700000000,  0.0000000000000000, -0.0475283100000000 ]  - [   0.0437775800000000,  0.0000000000000000, -0.0297847400000000 ]  - [   0.0430807600000000,  0.0000000000000000, -0.0296671700000000 ]  - 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