# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1d0c1ef-ac97-49a5-a06c-162a7e276325/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 TmBO3 / Ama2 (40) / materials id 760484](https://mdr.nims.go.jp/datasets/edd628ef-7a90-4a5d-9323-cffe74280890)

## 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: "Ama2"  number: 40  Hall_symbol: "A 2 -2a"primitive_matrix:- [  1.000000000000000,  0.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.500000000000000, -0.500000000000000 ]- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     8.345731430000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.150704215000000,     2.132917930000000 ] # b  - [     0.000000000000000,    -3.150704215000000,     2.132917930000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.000000000000000,  0.070154930000000,  0.070154930000000 ]    mass: 168.934210  - symbol: Tm # 2    coordinates: [  0.500000000000000,  0.070154930000000,  0.070154930000000 ]    mass: 168.934210  - symbol: B  # 3    coordinates: [  0.250000000000000,  0.766713480000000,  0.491789340000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.750000000000000,  0.491789340000000,  0.766713480000000 ]    mass: 10.811000  - symbol: O  # 5    coordinates: [  0.100934930000000,  0.664962370000000,  0.322603450000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.399065070000000,  0.664962370000000,  0.322603450000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.250000000000000,  0.008202550000000,  0.863339390000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.600934930000000,  0.322603450000000,  0.664962370000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.899065070000000,  0.322603450000000,  0.664962370000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.750000000000000,  0.863339390000000,  0.008202550000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.119821732629132,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.158694680896918,     0.234420646461535 ] # b*  - [     0.000000000000000,    -0.158694680896918,     0.234420646461535 ] # c*unit_cell:  lattice:  - [     8.345731430000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.301408430000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.265835860000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.570154930000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.570154930000000 ]    mass: 168.934210    reduced_to: 2  - symbol: Tm # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.070154930000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.070154930000000 ]    mass: 168.934210    reduced_to: 2  - symbol: B  # 5    coordinates: [  0.250000000000000,  0.637462070000000,  0.129251410000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.750000000000000,  0.362537930000000,  0.129251410000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.250000000000000,  0.137462070000000,  0.629251410000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 8    coordinates: [  0.750000000000000,  0.862537930000000,  0.629251410000000 ]    mass: 10.811000    reduced_to: 6  - symbol: O  # 9    coordinates: [  0.100934930000000,  0.671179460000000,  0.993782910000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.399065070000000,  0.671179460000000,  0.993782910000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.250000000000000,  0.572431580000000,  0.435770970000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.600934930000000,  0.328820540000000,  0.993782910000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.899065070000000,  0.328820540000000,  0.993782910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.750000000000000,  0.427568420000000,  0.435770970000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.100934930000000,  0.171179460000000,  0.493782910000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.399065070000000,  0.171179460000000,  0.493782910000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.250000000000000,  0.072431580000000,  0.935770970000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 18    coordinates: [  0.600934930000000,  0.828820540000000,  0.493782910000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 19    coordinates: [  0.899065070000000,  0.828820540000000,  0.493782910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 20    coordinates: [  0.750000000000000,  0.927568420000000,  0.935770970000000 ]    mass: 15.999400    reduced_to: 14supercell:  lattice:  - [     8.345731430000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.602816860000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.797507580000001 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.190051643333333 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.000000000000000,  0.750000000000000,  0.190051643333333 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 3    coordinates: [  0.000000000000000,  0.250000000000000,  0.523384976666667 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 4    coordinates: [  0.000000000000000,  0.750000000000000,  0.523384976666667 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.856718310000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 6    coordinates: [  0.000000000000000,  0.750000000000000,  0.856718310000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.190051643333333 ]    mass: 168.934210    reduced_to: 7  - symbol: Tm # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.190051643333333 ]    mass: 168.934210    reduced_to: 7  - symbol: Tm # 9    coordinates: [  0.500000000000000,  0.250000000000000,  0.523384976666667 ]    mass: 168.934210    reduced_to: 7  - symbol: Tm # 10    coordinates: [  0.500000000000000,  0.750000000000000,  0.523384976666667 ]    mass: 168.934210    reduced_to: 7  - symbol: Tm # 11    coordinates: [  0.500000000000000,  0.250000000000000,  0.856718310000000 ]    mass: 168.934210    reduced_to: 7  - symbol: Tm # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.856718310000000 ]    mass: 168.934210    reduced_to: 7  - symbol: Tm # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.023384976666667 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.023384976666667 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.356718310000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.356718310000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.690051643333333 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.690051643333333 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.023384976666667 ]    mass: 168.934210    reduced_to: 7  - symbol: Tm # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.023384976666667 ]    mass: 168.934210    reduced_to: 7  - symbol: Tm # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.356718310000000 ]    mass: 168.934210    reduced_to: 7  - symbol: Tm # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.356718310000000 ]    mass: 168.934210    reduced_to: 7  - symbol: Tm # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.690051643333333 ]    mass: 168.934210    reduced_to: 7  - symbol: Tm # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.690051643333333 ]    mass: 168.934210    reduced_to: 7  - symbol: B  # 25    coordinates: [  0.250000000000000,  0.318731035000000,  0.043083803333333 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.250000000000000,  0.818731035000000,  0.043083803333333 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 27    coordinates: [  0.250000000000000,  0.318731035000000,  0.376417136666667 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 28    coordinates: [  0.250000000000000,  0.818731035000000,  0.376417136666667 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 29    coordinates: [  0.250000000000000,  0.318731035000000,  0.709750470000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 30    coordinates: [  0.250000000000000,  0.818731035000000,  0.709750470000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 31    coordinates: [  0.750000000000000,  0.181268965000000,  0.043083803333333 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.750000000000000,  0.681268965000000,  0.043083803333333 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 33    coordinates: [  0.750000000000000,  0.181268965000000,  0.376417136666667 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 34    coordinates: [  0.750000000000000,  0.681268965000000,  0.376417136666667 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 35    coordinates: [  0.750000000000000,  0.181268965000000,  0.709750470000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 36    coordinates: [  0.750000000000000,  0.681268965000000,  0.709750470000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 37    coordinates: [  0.250000000000000,  0.068731035000000,  0.209750470000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 38    coordinates: [  0.250000000000000,  0.568731035000000,  0.209750470000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 39    coordinates: [  0.250000000000000,  0.068731035000000,  0.543083803333333 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 40    coordinates: [  0.250000000000000,  0.568731035000000,  0.543083803333333 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 41    coordinates: [  0.250000000000000,  0.068731035000000,  0.876417136666667 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 42    coordinates: [  0.250000000000000,  0.568731035000000,  0.876417136666667 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 43    coordinates: [  0.750000000000000,  0.431268965000000,  0.209750470000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 44    coordinates: [  0.750000000000000,  0.931268965000000,  0.209750470000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 45    coordinates: [  0.750000000000000,  0.431268965000000,  0.543083803333333 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 46    coordinates: [  0.750000000000000,  0.931268965000000,  0.543083803333333 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 47    coordinates: [  0.750000000000000,  0.431268965000000,  0.876417136666667 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 48    coordinates: [  0.750000000000000,  0.931268965000000,  0.876417136666667 ]    mass: 10.811000    reduced_to: 31  - symbol: O  # 49    coordinates: [  0.100934930000000,  0.335589730000000,  0.331260970000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.100934930000000,  0.835589730000000,  0.331260970000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.100934930000000,  0.335589730000000,  0.664594303333333 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.100934930000000,  0.835589730000000,  0.664594303333333 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.100934930000000,  0.335589730000000,  0.997927636666667 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.100934930000000,  0.835589730000000,  0.997927636666667 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.399065070000000,  0.335589730000000,  0.331260970000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.399065070000000,  0.835589730000000,  0.331260970000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.399065070000000,  0.335589730000000,  0.664594303333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.399065070000000,  0.835589730000000,  0.664594303333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.399065070000000,  0.335589730000000,  0.997927636666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.399065070000000,  0.835589730000000,  0.997927636666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.250000000000000,  0.286215790000000,  0.145256990000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.250000000000000,  0.786215790000000,  0.145256990000000 ]    mass: 15.999400    reduced_to: 61  - 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symbol: O  # 95    coordinates: [  0.399065070000000,  0.085589730000000,  0.831260970000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 96    coordinates: [  0.399065070000000,  0.585589730000000,  0.831260970000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 97    coordinates: [  0.250000000000000,  0.036215790000000,  0.311923656666667 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 98    coordinates: [  0.250000000000000,  0.536215790000000,  0.311923656666667 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 99    coordinates: [  0.250000000000000,  0.036215790000000,  0.645256990000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 100    coordinates: [  0.250000000000000,  0.536215790000000,  0.645256990000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 101    coordinates: [  0.250000000000000,  0.036215790000000,  0.978590323333333 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 102    coordinates: [  0.250000000000000,  0.536215790000000,  0.978590323333333 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 103    coordinates: [  0.600934930000000,  0.414410270000000,  0.164594303333333 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 104    coordinates: [  0.600934930000000,  0.914410270000000,  0.164594303333333 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 105    coordinates: [  0.600934930000000,  0.414410270000000,  0.497927636666667 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 106    coordinates: [  0.600934930000000,  0.914410270000000,  0.497927636666667 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 107    coordinates: [  0.600934930000000,  0.414410270000000,  0.831260970000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 108    coordinates: [  0.600934930000000,  0.914410270000000,  0.831260970000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 109    coordinates: [  0.899065070000000,  0.414410270000000,  0.164594303333333 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 110    coordinates: [  0.899065070000000,  0.914410270000000,  0.164594303333333 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 111    coordinates: [  0.899065070000000,  0.414410270000000,  0.497927636666667 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 112    coordinates: [  0.899065070000000,  0.914410270000000,  0.497927636666667 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 113    coordinates: [  0.899065070000000,  0.414410270000000,  0.831260970000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 114    coordinates: [  0.899065070000000,  0.914410270000000,  0.831260970000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 115    coordinates: [  0.750000000000000,  0.463784210000000,  0.311923656666667 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 116    coordinates: [  0.750000000000000,  0.963784210000000,  0.311923656666667 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 117    coordinates: [  0.750000000000000,  0.463784210000000,  0.645256990000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 118    coordinates: [  0.750000000000000,  0.963784210000000,  0.645256990000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 119    coordinates: [  0.750000000000000,  0.463784210000000,  0.978590323333333 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 120    coordinates: [  0.750000000000000,  0.963784210000000,  0.978590323333333 ]    mass: 15.999400    reduced_to: 79born_effective_charge:- # 1 (Tm)  - [  4.046398560000000,  0.157728170000000,  0.000000000000000 ]  - [  0.224163810000000,  3.915433770000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.517827250000000 ]- # 2 (Tm)  - [  4.046398560000000, -0.157728170000000, -0.000000000000000 ]  - [ -0.224163810000000,  3.915433770000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.517827250000000 ]- # 3 (B)  - [  3.068758350000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.780040960000000, -0.846080950000000 ]  - [  0.000000000000000, -0.703168170000000,  2.428986210000000 ]- # 4 (B)  - [  3.068758350000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.780040960000000,  0.846080950000000 ]  - [  0.000000000000000,  0.703168170000000,  2.428986210000000 ]- # 5 (O)  - [ -2.309759910000000,  0.218378180000000, -0.570052570000000 ]  - [  0.228843120000000, -1.777037380000000, -0.075568370000000 ]  - [ -0.532527180000000, -0.046042070000000, -1.918888590000000 ]- # 6 (O)  - [ -2.309759910000000, -0.218378180000000,  0.570052570000000 ]  - [ -0.228843120000000, -1.777037380000000, -0.075568370000000 ]  - [  0.532527180000000, -0.046042070000000, -1.918888590000000 ]- # 7 (O)  - [ -2.495637100000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.141399970000000,  0.576333700000000 ]  - [  0.000000000000000,  0.457401050000000, -2.109036290000000 ]- # 8 (O)  - [ -2.309759910000000, -0.218378180000000, -0.570052570000000 ]  - [ -0.228843120000000, -1.777037380000000,  0.075568370000000 ]  - [ -0.532527180000000,  0.046042070000000, -1.918888590000000 ]- # 9 (O)  - [ -2.309759910000000,  0.218378180000000,  0.570052570000000 ]  - [  0.228843120000000, -1.777037380000000,  0.075568370000000 ]  - [  0.532527180000000,  0.046042070000000, -1.918888590000000 ]- # 10 (O)  - [ -2.495637100000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.141399970000000, -0.576333700000000 ]  - [  0.000000000000000, -0.457401050000000, -2.109036290000000 ]dielectric_constant:  - [  3.711643710000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.267682770000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.429597970000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1892360100000000,  0.0027071000000000,  0.0007576800000000 ]  - [  -0.0009758400000000, -0.0000173600000000,  0.0001344000000000 ]  - [  -0.0068290200000000, -0.0047448400000000,  0.0000844200000000 ]  - [  -0.0003903300000000,  0.0005661800000000,  0.0001283000000000 ]  - [  -0.0068294600000000, -0.0054653200000000,  0.0001174300000000 ]  - [  -0.0003914200000000,  0.0004843400000000,  0.0001288100000000 ]  - [   0.0434767400000000, -0.0071782400000000,  0.0001556200000000 ]  - [   0.0011539000000000,  0.0005160800000000,  0.0001356700000000 ]  - [   0.0051677600000000, -0.0021513300000000,  0.0001292000000000 ]  - [   0.0003683400000000,  0.0003498400000000,  0.0001293800000000 ]  - [   0.0051687900000000, -0.0039673600000000,  0.0000998900000000 ]  - [   0.0003680700000000,  0.0006080200000000,  0.0001273300000000 ]  - [  -0.0092887400000000,  0.0023745300000000, -0.0039590500000000 ]  - [  -0.0093197400000000,  0.0023602900000000,  0.0042780100000000 ]  - [  -0.0093189400000000,  0.0046646700000000,  0.0027915800000000 ]  - [  -0.0092882600000000,  0.0045450300000000, -0.0025570900000000 ]  - [  -0.0004119400000000,  0.0001510100000000,  0.0001429500000000 ]  - [  -0.0004118000000000,  0.0001494400000000,  0.0000970000000000 ]  - [   0.0059517800000000,  0.0027327400000000, -0.0009613300000000 ]  - [   0.0059621300000000,  0.0027852600000000,  0.0012122500000000 ]  - [   0.0059607500000000,  0.0012702100000000,  0.0009657900000000 ]  - [   0.0059523500000000,  0.0012824500000000, -0.0006786900000000 ]  - [   0.0004581100000000,  0.0000916400000000,  0.0002773600000000 ]  - [   0.0004580000000000,  0.0000930100000000, -0.0000300400000000 ]  - [   0.0092464400000000,  0.0124555300000000, -0.0354332400000000 ]  - [   0.0001602800000000, -0.0001665500000000, -0.0009387600000000 ]  - [   0.0127025300000000,  0.0014089800000000,  0.0124561300000000 ]  - [  -0.0002810000000000, -0.0004784800000000, -0.0002032600000000 ]  - [  -0.0000595700000000,  0.0003466900000000, -0.0008145400000000 ]  - [  -0.0000117000000000,  0.0000990900000000, -0.0004684200000000 ]  - [   0.0091916700000000,  0.0122603200000000,  0.0344158400000000 ]  - [   0.0001685200000000, -0.0002028400000000,  0.0003152800000000 ]  - [   0.0128987300000000,  0.0013082000000000, -0.0130162300000000 ]  - [  -0.0002706600000000, -0.0005147000000000, -0.0004298700000000 ]  - [  -0.0000547400000000,  0.0003020700000000,  0.0001571100000000 ]  - [  -0.0000094000000000,  0.0000599800000000, -0.0001707000000000 ]  - [   0.0135530900000000, -0.0123740300000000,  0.0036118700000000 ]  - [  -0.0003689700000000,  0.0025709200000000, -0.0017649700000000 ]  - [  -0.0004999300000000, -0.0004869600000000,  0.0002765700000000 ]  - [   0.0001994500000000,  0.0003527600000000, -0.0001135500000000 ]  - [  -0.0001155400000000,  0.0004565000000000, -0.0025988600000000 ]  - [  -0.0000658900000000,  0.0005789500000000, -0.0016478800000000 ]  - [   0.0136597900000000, -0.0122792500000000, -0.0042419400000000 ]  - [  -0.0003500100000000,  0.0025283200000000,  0.0011522700000000 ]  - [  -0.0004819700000000, -0.0005326300000000, -0.0009242900000000 ]  - [   0.0002077600000000,  0.0003157600000000, -0.0005279100000000 ]  - [  -0.0001123800000000,  0.0004199900000000,  0.0019598200000000 ]  - [  -0.0000624400000000,  0.0005375400000000,  0.0010039800000000 ]  - [   0.0123582000000000, -0.0012161900000000,  0.0000021200000000 ]  - [   0.0009799600000000, -0.0005134100000000, -0.0001831100000000 ]  - [   0.0007638100000000,  0.0000808600000000,  0.0002436500000000 ]  - [   0.0001440900000000, -0.0001950400000000,  0.0001504400000000 ]  - [   0.0115734600000000, -0.0056216400000000,  0.0144294000000000 ]  - [   0.0004271600000000, -0.0002910300000000,  0.0001910400000000 ]  - [  -0.0070406300000000, -0.0014461800000000, -0.0015946700000000 ]  - [  -0.0006026600000000,  0.0003006000000000, -0.0000063600000000 ]  - [  -0.0007024300000000, -0.0000492300000000,  0.0001499400000000 ]  - [  -0.0001284100000000, -0.0001828400000000,  0.0001395000000000 ]  - [  -0.0125423400000000, -0.0034787800000000,  0.0112059500000000 ]  - [  -0.0005615300000000, -0.0004483300000000,  0.0001395700000000 ]  - [   0.0424196500000000,  0.0072573200000000, -0.0012218400000000 ]  - [  -0.0000469100000000,  0.0004823400000000,  0.0001477700000000 ]  - [  -0.0025727800000000,  0.0025162600000000, -0.0058419800000000 ]  - [   0.0000410900000000,  0.0001776700000000, -0.0001535700000000 ]  - [  -0.0000680600000000,  0.0007291500000000,  0.0013026600000000 ]  - [   0.0000046900000000,  0.0001095600000000,  0.0000283300000000 ]  - [  -0.0070493000000000, -0.0013534800000000,  0.0017966600000000 ]  - [  -0.0005572900000000,  0.0003684900000000,  0.0002797900000000 ]  - [  -0.0006514000000000,  0.0000207700000000,  0.0001444000000000 ]  - [  -0.0000789800000000, -0.0001110900000000,  0.0001414300000000 ]  - [  -0.0124469000000000, -0.0033678800000000, -0.0108865400000000 ]  - [  -0.0005197400000000, -0.0003868000000000,  0.0001357000000000 ]  - [   0.0120524400000000, -0.0014064500000000,  0.0006734000000000 ]  - [   0.0009199100000000, -0.0004297200000000,  0.0004570900000000 ]  - [   0.0007047800000000,  0.0001480200000000,  0.0000565600000000 ]  - [   0.0000917500000000, -0.0001226800000000,  0.0001315300000000 ]  - [   0.0113546200000000, -0.0055117600000000, -0.0140642600000000 ]  - [   0.0003752100000000, -0.0002213400000000,  0.0000837500000000 ]  - [   0.0393815300000000,  0.0061043300000000,  0.0002740300000000 ]  - [  -0.0000520700000000,  0.0000320100000000, -0.0003397100000000 ]  - [  -0.0026360700000000,  0.0020999000000000,  0.0057132400000000 ]  - [   0.0000377100000000, -0.0002736200000000, -0.0000278700000000 ]  - [  -0.0000732100000000,  0.0002835700000000, -0.0014647800000000 ]  - [   0.0000030900000000, -0.0003392300000000, -0.0002056200000000 ]  - [   0.0120872000000000, -0.0049331100000000, -0.0000386800000000 ]  - [   0.0023444000000000,  0.0000667900000000,  0.0005275800000000 ]  - [   0.0019276300000000, -0.0000991200000000,  0.0007118100000000 ]  - [   0.0002535300000000, -0.0003663400000000, -0.0000323500000000 ]  - [   0.0012980800000000, -0.0002866100000000,  0.0001633400000000 ]  - [   0.0005875200000000, -0.0003120000000000,  0.0003864100000000 ]  - [  -0.0073854400000000,  0.0022040300000000,  0.0013587800000000 ]  - [  -0.0011435600000000, -0.0006334300000000,  0.0003096700000000 ]  - [  -0.0008015400000000,  0.0001613100000000, -0.0001180100000000 ]  - [  -0.0004080000000000, -0.0001957100000000,  0.0001221100000000 ]  - [  -0.0010498800000000, -0.0002659700000000,  0.0003196600000000 ]  - [  -0.0005159400000000, -0.0003166600000000,  0.0005214500000000 ]  - [  -0.0024618600000000,  0.0040016700000000, -0.0046707300000000 ]  - [  -0.0006010000000000, -0.0019540500000000,  0.0001324400000000 ]  - [   0.0001622500000000,  0.0002657400000000, -0.0000373800000000 ]  - [  -0.0000437000000000,  0.0001298700000000, -0.0001260500000000 ]  - [  -0.0005484300000000,  0.0012892300000000,  0.0020850400000000 ]  - [   0.0003148700000000, -0.0013994100000000,  0.0008477800000000 ]  - [  -0.0073892300000000,  0.0022180900000000, -0.0010970600000000 ]  - [  -0.0011087600000000, -0.0005514200000000, -0.0000478600000000 ]  - [  -0.0007599200000000,  0.0002407800000000,  0.0003927600000000 ]  - [  -0.0003608100000000, -0.0001256100000000,  0.0001557100000000 ]  - [  -0.0010040300000000, -0.0002021700000000, -0.0000318600000000 ]  - [  -0.0004657000000000, -0.0002434200000000, -0.0002380200000000 ]  - [   0.0119282200000000, -0.0045707700000000,  0.0002641700000000 ]  - [   0.0022828300000000,  0.0001344400000000, -0.0002590800000000 ]  - [   0.0018568000000000, -0.0000132700000000, -0.0004168500000000 ]  - [   0.0001952600000000, -0.0003033800000000,  0.0003203800000000 ]  - [   0.0012475300000000, -0.0002212200000000,  0.0001240300000000 ]  - [   0.0005320700000000, -0.0002396600000000, -0.0001035700000000 ]  - [  -0.0025018900000000,  0.0035299100000000,  0.0044930500000000 ]  - [  -0.0006210300000000, -0.0024165600000000, -0.0003331000000000 ]  - [   0.0001568400000000, -0.0001810300000000, -0.0001302200000000 ]  - [  -0.0000469500000000, -0.0003204900000000, -0.0000500500000000 ]  - [  -0.0005613100000000,  0.0008298400000000, -0.0022701700000000 ]  - [   0.0003022100000000, -0.0018380200000000, -0.0010241100000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0027379600000000, -0.1398129400000000, -0.0000555700000000 ]  - [  -0.0000193700000000,  0.0117442000000000,  0.0001290900000000 ]  - [  -0.0054645800000000, -0.0104172600000000,  0.0001098400000000 ]  - [   0.0004856600000000,  0.0050264400000000,  0.0001343700000000 ]  - [  -0.0047448400000000, -0.0104163100000000,  0.0001477500000000 ]  - [   0.0005660000000000,  0.0050260000000000,  0.0001253100000000 ]  - [   0.0071778000000000, -0.0177606500000000,  0.0001256800000000 ]  - [  -0.0005150300000000,  0.0078821200000000,  0.0001293200000000 ]  - [   0.0039653600000000, -0.0063081300000000,  0.0001213100000000 ]  - [  -0.0006076400000000,  0.0042493600000000,  0.0001331900000000 ]  - [   0.0021515800000000, -0.0063093900000000,  0.0001396400000000 ]  - [  -0.0003490600000000,  0.0042487900000000,  0.0001276000000000 ]  - [   0.0045919400000000,  0.0161398800000000,  0.0170345900000000 ]  - [   0.0046183000000000,  0.0162236500000000, -0.0169257800000000 ]  - [   0.0023495600000000,  0.0161557900000000, -0.0150245900000000 ]  - [   0.0023844500000000,  0.0162065200000000,  0.0154329400000000 ]  - [   0.0001508800000000,  0.0004270700000000,  0.0001619500000000 ]  - [   0.0001490800000000,  0.0004125900000000,  0.0000956700000000 ]  - [  -0.0012690400000000,  0.0030076700000000,  0.0034116200000000 ]  - [  -0.0012834800000000,  0.0029795800000000, -0.0031614500000000 ]  - [  -0.0027463700000000,  0.0030059700000000, -0.0037797000000000 ]  - [  -0.0027703500000000,  0.0029803400000000,  0.0040525900000000 ]  - [  -0.0000927500000000,  0.0003859100000000,  0.0002265000000000 ]  - [  -0.0000911500000000,  0.0003746400000000,  0.0000341400000000 ]  - [   0.0105434400000000, -0.0010353500000000, -0.0055664200000000 ]  - [  -0.0010102900000000,  0.0014931200000000, -0.0013808600000000 ]  - [   0.0130547400000000, -0.0036926300000000,  0.0085168100000000 ]  - [  -0.0007489700000000,  0.0019990000000000, -0.0025986400000000 ]  - [  -0.0000863300000000, -0.0001683000000000, -0.0000269100000000 ]  - [  -0.0000478700000000,  0.0005110700000000, -0.0008173400000000 ]  - [   0.0105749300000000, -0.0010003900000000,  0.0050416300000000 ]  - [  -0.0010161100000000,  0.0014535200000000,  0.0007457400000000 ]  - [   0.0131008000000000, -0.0037350000000000, -0.0091637700000000 ]  - [  -0.0007535200000000,  0.0019670300000000,  0.0019752100000000 ]  - [  -0.0000844600000000, -0.0002027700000000, -0.0006010700000000 ]  - [  -0.0000480900000000,  0.0004739400000000,  0.0001851300000000 ]  - [  -0.0318158900000000,  0.0077464100000000, -0.0109452000000000 ]  - [   0.0037481600000000,  0.0018674100000000, -0.0010034500000000 ]  - [  -0.0011554800000000, -0.0002670000000000, -0.0017633400000000 ]  - [   0.0007722000000000,  0.0001038700000000,  0.0005052300000000 ]  - [  -0.0004539300000000, -0.0017152200000000,  0.0036385300000000 ]  - [   0.0004467800000000,  0.0012294600000000, -0.0032738800000000 ]  - [  -0.0320453100000000,  0.0078385200000000,  0.0103256800000000 ]  - [   0.0037109800000000,  0.0018290400000000,  0.0003872600000000 ]  - [  -0.0011543400000000, -0.0003073400000000,  0.0011327200000000 ]  - [   0.0007676900000000,  0.0000735700000000, -0.0011301800000000 ]  - [  -0.0004530400000000, -0.0017619700000000, -0.0042877100000000 ]  - [   0.0004454600000000,  0.0011947100000000,  0.0026423800000000 ]  - [   0.0005570600000000,  0.0158239300000000,  0.0045964200000000 ]  - 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