# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1f83442-e1fa-4734-bbbd-a88309faec4d/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 TbCd2F8 / I-4 (82) / materials id 29201](https://mdr.nims.go.jp/datasets/acdad06a-f98d-44be-9944-cb486991e6d9)

## 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: "I-4"  number: 82  Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.630563185000000,     2.630563185000000,     5.593668620000000 ] # a  - [     2.630563185000000,    -2.630563185000000,     5.593668620000000 ] # b  - [     2.630563185000000,     2.630563185000000,    -5.593668620000000 ] # c  points:  - symbol: Tb # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 158.925350  - symbol: Cd # 2    coordinates: [  0.573620690000000,  0.073620690000000,  0.500000000000000 ]    mass: 112.411000  - symbol: Cd # 3    coordinates: [  0.926379310000000,  0.426379310000000,  0.500000000000000 ]    mass: 112.411000  - symbol: F  # 4    coordinates: [  0.597468080000000,  0.116624230000000,  0.870467210000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.272999130000000,  0.402531920000000,  0.519156150000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.883375770000000,  0.753842980000000,  0.480843850000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.246157020000000,  0.727000870000000,  0.129532790000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.607757270000000,  0.551228540000000,  0.542654650000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.934897380000000,  0.392242730000000,  0.943471270000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.448771460000000,  0.991426110000000,  0.056528730000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.008573890000000,  0.065102620000000,  0.457345350000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.190073366361660,     0.089386775293099 ] # a*  - [     0.190073366361660,     0.000000000000000,     0.089386775293099 ] # b*  - [     0.190073366361660,     0.190073366361660,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.261126370000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.261126370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.187337240000000 ] # c  points:  - symbol: Tb # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 1  - symbol: Tb # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 1  - symbol: Cd # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.573620690000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.426379310000000 ]    mass: 112.411000    reduced_to: 4  - symbol: Cd # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.073620690000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.926379310000000 ]    mass: 112.411000    reduced_to: 4  - symbol: F  # 7    coordinates: [  0.694811680000000,  0.175655530000000,  0.421812550000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.824344470000000,  0.694811680000000,  0.578187450000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.175655530000000,  0.305188320000000,  0.578187450000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.305188320000000,  0.824344470000000,  0.421812550000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.243062960000000,  0.299591690000000,  0.308165580000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.700408310000000,  0.243062960000000,  0.691834420000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.299591690000000,  0.756937040000000,  0.691834420000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.756937040000000,  0.700408310000000,  0.308165580000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.194811680000000,  0.675655530000000,  0.921812550000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 16    coordinates: [  0.324344470000000,  0.194811680000000,  0.078187450000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 17    coordinates: [  0.675655530000000,  0.805188320000000,  0.078187450000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 18    coordinates: [  0.805188320000000,  0.324344470000000,  0.921812550000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 19    coordinates: [  0.743062960000000,  0.799591690000000,  0.808165580000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 20    coordinates: [  0.200408310000000,  0.743062960000000,  0.191834420000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 21    coordinates: [  0.799591690000000,  0.256937040000000,  0.191834420000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 22    coordinates: [  0.256937040000000,  0.200408310000000,  0.808165580000000 ]    mass: 18.998403    reduced_to: 14supercell:  lattice:  - [    10.522252740000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.522252740000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.187337240000000 ] # c  points:  - symbol: Tb # 1    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 1  - symbol: Tb # 2    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 1  - symbol: Tb # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 1  - symbol: Tb # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 158.925350    reduced_to: 1  - symbol: Tb # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 1  - symbol: Tb # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 1  - symbol: Tb # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 1  - symbol: Tb # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 158.925350    reduced_to: 1  - symbol: Cd # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.573620690000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.573620690000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.573620690000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.573620690000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.426379310000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.426379310000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.426379310000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.426379310000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 17    coordinates: [  0.000000000000000,  0.250000000000000,  0.073620690000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.073620690000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 19    coordinates: [  0.000000000000000,  0.750000000000000,  0.073620690000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.073620690000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.926379310000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.926379310000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.926379310000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.926379310000000 ]    mass: 112.411000    reduced_to: 13  - symbol: F  # 25    coordinates: [  0.347405840000000,  0.087827765000000,  0.421812550000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.847405840000000,  0.087827765000000,  0.421812550000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.347405840000000,  0.587827765000000,  0.421812550000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.847405840000000,  0.587827765000000,  0.421812550000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.412172235000000,  0.347405840000000,  0.578187450000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.912172235000000,  0.347405840000000,  0.578187450000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.412172235000000,  0.847405840000000,  0.578187450000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 32    coordinates: [  0.912172235000000,  0.847405840000000,  0.578187450000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 33    coordinates: [  0.087827765000000,  0.152594160000000,  0.578187450000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.587827765000000,  0.152594160000000,  0.578187450000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.087827765000000,  0.652594160000000,  0.578187450000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 36    coordinates: [  0.587827765000000,  0.652594160000000,  0.578187450000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 37    coordinates: [  0.152594160000000,  0.412172235000000,  0.421812550000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.652594160000000,  0.412172235000000,  0.421812550000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.152594160000000,  0.912172235000000,  0.421812550000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.652594160000000,  0.912172235000000,  0.421812550000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 41    coordinates: [  0.121531480000000,  0.149795845000000,  0.308165580000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.621531480000000,  0.149795845000000,  0.308165580000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.121531480000000,  0.649795845000000,  0.308165580000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 44    coordinates: [  0.621531480000000,  0.649795845000000,  0.308165580000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 45    coordinates: [  0.350204155000000,  0.121531480000000,  0.691834420000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.850204155000000,  0.121531480000000,  0.691834420000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.350204155000000,  0.621531480000000,  0.691834420000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 48    coordinates: [  0.850204155000000,  0.621531480000000,  0.691834420000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 49    coordinates: [  0.149795845000000,  0.378468520000000,  0.691834420000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.649795845000000,  0.378468520000000,  0.691834420000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.149795845000000,  0.878468520000000,  0.691834420000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.649795845000000,  0.878468520000000,  0.691834420000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 53    coordinates: [  0.378468520000000,  0.350204155000000,  0.308165580000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.878468520000000,  0.350204155000000,  0.308165580000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 55    coordinates: [  0.378468520000000,  0.850204155000000,  0.308165580000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 56    coordinates: [  0.878468520000000,  0.850204155000000,  0.308165580000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 57    coordinates: [  0.097405840000000,  0.337827765000000,  0.921812550000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 58    coordinates: [  0.597405840000000,  0.337827765000000,  0.921812550000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 59    coordinates: [  0.097405840000000,  0.837827765000000,  0.921812550000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 60    coordinates: [  0.597405840000000,  0.837827765000000,  0.921812550000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 61    coordinates: [  0.162172235000000,  0.097405840000000,  0.078187450000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 62    coordinates: [  0.662172235000000,  0.097405840000000,  0.078187450000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 63    coordinates: [  0.162172235000000,  0.597405840000000,  0.078187450000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 64    coordinates: [  0.662172235000000,  0.597405840000000,  0.078187450000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 65    coordinates: [  0.337827765000000,  0.402594160000000,  0.078187450000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 66    coordinates: [  0.837827765000000,  0.402594160000000,  0.078187450000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 67    coordinates: [  0.337827765000000,  0.902594160000000,  0.078187450000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 68    coordinates: [  0.837827765000000,  0.902594160000000,  0.078187450000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 69    coordinates: [  0.402594160000000,  0.162172235000000,  0.921812550000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 70    coordinates: [  0.902594160000000,  0.162172235000000,  0.921812550000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 71    coordinates: [  0.402594160000000,  0.662172235000000,  0.921812550000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 72    coordinates: [  0.902594160000000,  0.662172235000000,  0.921812550000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 73    coordinates: [  0.371531480000000,  0.399795845000000,  0.808165580000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 74    coordinates: [  0.871531480000000,  0.399795845000000,  0.808165580000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 75    coordinates: [  0.371531480000000,  0.899795845000000,  0.808165580000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 76    coordinates: [  0.871531480000000,  0.899795845000000,  0.808165580000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 77    coordinates: [  0.100204155000000,  0.371531480000000,  0.191834420000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 78    coordinates: [  0.600204155000000,  0.371531480000000,  0.191834420000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 79    coordinates: [  0.100204155000000,  0.871531480000000,  0.191834420000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 80    coordinates: [  0.600204155000000,  0.871531480000000,  0.191834420000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 81    coordinates: [  0.399795845000000,  0.128468520000000,  0.191834420000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 82    coordinates: [  0.899795845000000,  0.128468520000000,  0.191834420000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 83    coordinates: [  0.399795845000000,  0.628468520000000,  0.191834420000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 84    coordinates: [  0.899795845000000,  0.628468520000000,  0.191834420000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 85    coordinates: [  0.128468520000000,  0.100204155000000,  0.808165580000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 86    coordinates: [  0.628468520000000,  0.100204155000000,  0.808165580000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 87    coordinates: [  0.128468520000000,  0.600204155000000,  0.808165580000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 88    coordinates: [  0.628468520000000,  0.600204155000000,  0.808165580000000 ]    mass: 18.998403    reduced_to: 53born_effective_charge:- # 1 (Tb)  - [  0.056660450000000, -0.775810220000000, -0.000000000000000 ]  - [  0.775810220000000,  0.056660450000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -0.052205400000000 ]- # 2 (Cd)  - [  2.021240090000000, -1.930414480000000, -0.000000000000000 ]  - [ -1.509941720000000,  1.340261390000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.869349570000000 ]- # 3 (Cd)  - [  1.340261390000000,  1.509941720000000, -0.000000000000000 ]  - [  1.930414480000000,  2.021240090000000,  0.000000000000001 ]  - [ -0.000000000000000, -0.000000000000000,  1.869349570000000 ]- # 4 (F)  - [ -1.089374730000000,  0.122419430000000, -0.168649330000000 ]  - [ -0.321463060000000, -0.789989960000000, -0.040587700000000 ]  - [ -0.552664310000000, -0.452307290000000, -0.073923640000000 ]- # 5 (F)  - [ -0.789989960000000,  0.321463060000000, -0.040587700000000 ]  - [ -0.122419430000000, -1.089374730000000,  0.168649330000000 ]  - [ -0.452307290000000,  0.552664310000000, -0.073923640000000 ]- # 6 (F)  - [ -0.789989960000000,  0.321463060000000,  0.040587700000000 ]  - [ -0.122419430000000, -1.089374730000000, -0.168649330000000 ]  - [  0.452307290000000, -0.552664310000000, -0.073923640000000 ]- # 7 (F)  - [ -1.089374730000000,  0.122419430000000,  0.168649330000000 ]  - [ -0.321463060000000, -0.789989960000000,  0.040587700000000 ]  - [  0.552664310000000,  0.452307290000000, -0.073923640000000 ]- # 8 (F)  - [  0.013644310000000, -0.454758570000000,  0.830891600000000 ]  - [ -0.609017580000000,  0.156639410000000, -0.724228910000000 ]  - [  1.698692130000000, -1.925662560000000, -0.847699800000000 ]- # 9 (F)  - [  0.156639410000001,  0.609017580000001, -0.724228910000000 ]  - [  0.454758570000000,  0.013644310000000, -0.830891600000000 ]  - [ -1.925662559999999, -1.698692130000000, -0.847699800000001 ]- # 10 (F)  - [  0.156639410000000,  0.609017580000000,  0.724228910000000 ]  - [  0.454758569999999,  0.013644310000000,  0.830891600000000 ]  - [  1.925662559999999,  1.698692130000000, -0.847699800000000 ]- # 11 (F)  - [  0.013644310000000, -0.454758570000000, -0.830891600000001 ]  - [ -0.609017580000000,  0.156639410000000,  0.724228910000000 ]  - [ -1.698692130000000,  1.925662559999999, -0.847699800000000 ]dielectric_constant:  - [ 79.796470970000001,  0.002815440000000,  0.000000000000000 ]  - [ -0.002815440000000, 79.796470970000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 88.043891970000004 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1279770900000000, -0.0000059700000000,  0.0001441400000000 ]  - [   0.0023817700000000,  0.0003022400000000, -0.0000099600000000 ]  - [   0.0013668000000000, -0.0003218300000000, -0.0000143200000000 ]  - [  -0.0010313900000000, -0.0000173300000000,  0.0000015500000000 ]  - [   0.0003383400000000, -0.0003218800000000,  0.0008669000000000 ]  - [  -0.0001057300000000,  0.0003584100000000,  0.0012242600000000 ]  - [  -0.0001120900000000,  0.0003234400000000, -0.0011938800000000 ]  - [   0.0003422600000000, -0.0003511400000000, -0.0008765900000000 ]  - [  -0.0034471200000000, -0.0006178100000000, -0.0001175600000000 ]  - [   0.0003993500000000, -0.0000764500000000, -0.0001218700000000 ]  - [   0.0002273900000000,  0.0000315600000000, -0.0001277300000000 ]  - [  -0.0011749800000000,  0.0002142000000000, -0.0001330900000000 ]  - [   0.0056203600000000, -0.0049589800000000, -0.0011992200000000 ]  - [   0.0016849600000000,  0.0025144600000000,  0.0016454100000000 ]  - [   0.0016877600000000,  0.0024679200000000, -0.0012816200000000 ]  - [   0.0057094300000000, -0.0050744900000000,  0.0015539500000000 ]  - [   0.0012600800000000, -0.0030812800000000,  0.0012873500000000 ]  - [   0.0049930900000000,  0.0067412200000000, -0.0015540100000000 ]  - [   0.0048806900000000,  0.0065489400000000,  0.0011582000000000 ]  - [   0.0012659500000000, -0.0031396900000000, -0.0016127100000000 ]  - [  -0.0016579000000000,  0.0023273000000000,  0.0001019300000000 ]  - [   0.0001174000000000,  0.0001807400000000,  0.0001157200000000 ]  - [   0.0002421300000000,  0.0000395200000000,  0.0001201800000000 ]  - [  -0.0019681300000000, -0.0008478500000000,  0.0001264300000000 ]  - [   0.0065447200000000,  0.0023974500000000,  0.0044246600000000 ]  - [  -0.0001172100000000, -0.0001579300000000,  0.0001720900000000 ]  - [  -0.0003475000000000, -0.0001383400000000, -0.0001303800000000 ]  - [   0.0004826300000000,  0.0000446300000000,  0.0008487500000000 ]  - [   0.0001341500000000, -0.0001062000000000, -0.0004285800000000 ]  - [   0.0006533400000000, -0.0006680000000000, -0.0020693500000000 ]  - [   0.0001130600000000,  0.0003573600000000,  0.0002242000000000 ]  - [  -0.0000628200000000,  0.0000640200000000,  0.0002845000000000 ]  - [  -0.0002224300000000,  0.0001219900000000, -0.0004680500000000 ]  - [  -0.0003895500000000, -0.0001771800000000, -0.0005123100000000 ]  - [  -0.0002096100000000, -0.0003428000000000,  0.0002178300000000 ]  - [   0.0003274700000000, -0.0009085100000000,  0.0018742700000000 ]  - [  -0.0006080600000000,  0.0001801600000000,  0.0003266100000000 ]  - [   0.0002193000000000,  0.0003828000000000, -0.0006457600000000 ]  - [   0.0060666100000000,  0.0025782400000000, -0.0039850100000000 ]  - [  -0.0003845400000000,  0.0001721200000000,  0.0000274700000000 ]  - [   0.0175257400000000, -0.0196904400000000, -0.0109657100000000 ]  - [  -0.0005715500000000, -0.0006777100000000,  0.0000624800000000 ]  - [   0.0001942600000000,  0.0000307700000000,  0.0002495400000000 ]  - [   0.0002410600000000, -0.0000047900000000,  0.0002556600000000 ]  - [  -0.0010975800000000, -0.0009909200000000, -0.0015796100000000 ]  - [  -0.0002125500000000,  0.0003161900000000, -0.0002040800000000 ]  - [  -0.0001395000000000,  0.0003470500000000, -0.0000478400000000 ]  - [   0.0001442100000000,  0.0005567100000000,  0.0002115300000000 ]  - [   0.0001605900000000,  0.0000104200000000, -0.0003574300000000 ]  - [   0.0004463100000000,  0.0002191700000000, -0.0006404300000000 ]  - [  -0.0007921900000000, -0.0013274500000000,  0.0011656900000000 ]  - [   0.0000909800000000, -0.0000081800000000, -0.0002134400000000 ]  - [  -0.0001131500000000, -0.0003161400000000,  0.0001585800000000 ]  - [  -0.0000623600000000, -0.0003156000000000,  0.0001600000000000 ]  - [   0.0178604900000000, -0.0209844000000000,  0.0117880200000000 ]  - [  -0.0008430000000000, -0.0009613200000000,  0.0003401300000000 ]  - [  -0.0000281800000000,  0.0000918300000000, -0.0001165100000000 ]  - [   0.0011162800000000,  0.0004777700000000, -0.0023486800000000 ]  - [   0.0000824000000000, -0.0007607900000000,  0.0005065000000000 ]  - [  -0.0000600700000000, -0.0000466600000000,  0.0003569200000000 ]  - [   0.0056386600000000, -0.0027025900000000,  0.0037989700000000 ]  - [   0.0002021000000000, -0.0002478800000000,  0.0000017300000000 ]  - [  -0.0001074900000000,  0.0000450300000000,  0.0001002700000000 ]  - [   0.0005685600000000,  0.0001454200000000,  0.0004938500000000 ]  - [  -0.0004225500000000, -0.0002307100000000, -0.0002806600000000 ]  - [   0.0002489700000000, -0.0001052600000000, -0.0006865400000000 ]  - [   0.0054895900000000, -0.0030717900000000, -0.0041575500000000 ]  - [  -0.0001067200000000, -0.0004986400000000, -0.0001819900000000 ]  - [  -0.0001521900000000, -0.0004320900000000, -0.0002452900000000 ]  - [  -0.0002984700000000,  0.0002871700000000, -0.0001473600000000 ]  - [  -0.0002646100000000,  0.0004238600000000,  0.0003136100000000 ]  - [   0.0008634200000000,  0.0008188900000000,  0.0025407400000000 ]  - [   0.0003540800000000, -0.0001624300000000, -0.0001566500000000 ]  - [   0.0006841200000000, -0.0000647200000000, -0.0000369100000000 ]  - [  -0.0011528000000000,  0.0010799500000000,  0.0015115600000000 ]  - [   0.0001708800000000,  0.0000444500000000,  0.0004208600000000 ]  - [  -0.0002949900000000,  0.0003937000000000, -0.0002699800000000 ]  - [   0.0000972700000000,  0.0004282400000000, -0.0000746800000000 ]  - [   0.0241304900000000,  0.0184943300000000,  0.0119529600000000 ]  - [  -0.0009607700000000,  0.0017077700000000, -0.0001422300000000 ]  - [   0.0256229400000000,  0.0193578100000000, -0.0129526000000000 ]  - [  -0.0006207800000000,  0.0013362800000000, -0.0002609200000000 ]  - [  -0.0000100400000000,  0.0000795900000000, -0.0001468900000000 ]  - [   0.0004226300000000,  0.0001336700000000, -0.0003401500000000 ]  - [  -0.0014829200000000,  0.0007896000000000, -0.0010981700000000 ]  - [  -0.0001685600000000, -0.0002528200000000, -0.0000117600000000 ]  - [   0.0000164400000000, -0.0004485700000000,  0.0005500500000000 ]  - [   0.0003476600000000, -0.0003488300000000,  0.0004599500000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.1153888900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0033860400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0033768700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0003398800000000 ]  - [  -0.0008707800000000,  0.0012071700000000, -0.0001224800000000 ]  - [  -0.0012132100000000, -0.0008838500000000, -0.0001245700000000 ]  - [   0.0012132100000000,  0.0008838500000000, -0.0001245700000000 ]  - [   0.0008707800000000, -0.0012071700000000, -0.0001224800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0208718800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0008305000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0010108900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0007755900000000 ]  - [  -0.0017388800000000,  0.0024765600000000,  0.0009859000000000 ]  - [   0.0031249900000000,  0.0033364800000000,  0.0009466300000000 ]  - [  -0.0031249900000000, -0.0033364800000000,  0.0009466300000000 ]  - [   0.0017388800000000, -0.0024765600000000,  0.0009859000000000 ]  - [   0.0032815600000000, -0.0030646600000000,  0.0006571700000000 ]  - [  -0.0024175700000000, -0.0016725900000000,  0.0007288300000000 ]  - [   0.0024175700000000,  0.0016725900000000,  0.0007288300000000 ]  - [  -0.0032815600000000,  0.0030646600000000,  0.0006571700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0206649900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0012437800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0010870400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0004935200000000 ]  - [   0.0067400200000000,  0.0048221200000000,  0.0083531600000000 ]  - [   0.0006041900000000,  0.0001095300000000, -0.0003006200000000 ]  - [   0.0004703800000000,  0.0003871300000000, -0.0003616300000000 ]  - [  -0.0006287500000000, -0.0008986600000000, -0.0001105300000000 ]  - [  -0.0002003100000000,  0.0001890300000000, -0.0000734800000000 ]  - [   0.0001303700000000,  0.0000152800000000,  0.0001490900000000 ]  - [  -0.0000136400000000,  0.0003080800000000, -0.0006864200000000 ]  - [   0.0004583700000000,  0.0005056900000000, -0.0000987800000000 ]  - [   0.0000136400000000, -0.0003080800000000, -0.0006864200000000 ]  - [  -0.0004583700000000, -0.0005056900000000, -0.0000987800000000 ]  - [   0.0002003100000000, -0.0001890300000000, -0.0000734800000000 ]  - [  -0.0001303700000000, -0.0000152800000000,  0.0001490900000000 ]  - [  -0.0004703800000000, -0.0003871300000000, -0.0003616300000000 ]  - [   0.0006287500000000,  0.0008986600000000, -0.0001105300000000 ]  - [  -0.0067400200000000, -0.0048221200000000,  0.0083531600000000 ]  - [  -0.0006041900000000, -0.0001095300000000, -0.0003006200000000 ]  - [  -0.0114878200000000,  0.0128282000000000,  0.0087242700000000 ]  - [   0.0000024700000000, -0.0001902000000000,  0.0004733700000000 ]  - [   0.0005472700000000,  0.0008110800000000,  0.0008346500000000 ]  - [   0.0006125200000000, -0.0001792500000000,  0.0002964200000000 ]  - [   0.0025942500000000,  0.0032263300000000,  0.0017470000000000 ]  - [   0.0002760400000000,  0.0004805300000000, -0.0002606400000000 ]  - [   0.0002330800000000,  0.0007429700000000, -0.0003582100000000 ]  - [  -0.0006037700000000, -0.0004299300000000, -0.0000920100000000 ]  - [  -0.0002330800000000, -0.0007429700000000, -0.0003582100000000 ]  - [   0.0006037700000000,  0.0004299300000000, -0.0000920100000000 ]  - [  -0.0025942500000000, -0.0032263300000000,  0.0017470000000000 ]  - [  -0.0002760400000000, -0.0004805300000000, -0.0002606400000000 ]  - [  -0.0005472700000000, -0.0008110800000000,  0.0008346500000000 ]  - [  -0.0006125200000000,  0.0001792500000000,  0.0002964200000000 ]  - [   0.0114878200000000, -0.0128282000000000,  0.0087242700000000 ]  - [  -0.0000024700000000,  0.0001902000000000,  0.0004733700000000 ]  - [  -0.0002558400000000,  0.0001024400000000,  0.0000987100000000 ]  - [   0.0002022400000000, -0.0002340900000000,  0.0003618600000000 ]  - [  -0.0000403400000000, -0.0003213900000000, -0.0004466300000000 ]  - [   0.0000360900000000, -0.0005310000000000,  0.0001215800000000 ]  - [   0.0047043400000000, -0.0060038400000000,  0.0073694600000000 ]  - [   0.0007180100000000, -0.0002307300000000, -0.0005334400000000 ]  - [   0.0004512400000000, -0.0003499800000000, -0.0004831000000000 ]  - [  -0.0005499900000000,  0.0008630300000000, -0.0003069600000000 ]  - [  -0.0004512400000000,  0.0003499800000000, -0.0004831000000000 ]  - [   0.0005499900000000, -0.0008630300000000, -0.0003069600000000 ]  - [  -0.0047043400000000,  0.0060038400000000,  0.0073694600000000 ]  - [  -0.0007180100000000,  0.0002307300000000, -0.0005334400000000 ]  - [   0.0000403400000000,  0.0003213900000000, -0.0004466300000000 ]  - [  -0.0000360900000000,  0.0005310000000000,  0.0001215800000000 ]  - [   0.0002558400000000, -0.0001024400000000,  0.0000987100000000 ]  - [  -0.0002022400000000,  0.0002340900000000,  0.0003618600000000 ]  - [  -0.0001479500000000,  0.0005630900000000,  0.0001374000000000 ]  - [   0.0007440800000000, -0.0002961400000000,  0.0003179200000000 ]  - [  -0.0028556800000000,  0.0028505600000000,  0.0021526200000000 ]  - [  -0.0003871900000000,  0.0005140400000000,  0.0000412200000000 ]  - [  -0.0004863200000000,  0.0002889300000000,  0.0000516500000000 ]  - [  -0.0004961900000000, -0.0003158500000000, -0.0001230200000000 ]  - [   0.0122243800000000,  0.0115495300000000,  0.0081996300000000 ]  - [   0.0004659500000000, -0.0002209800000000,  0.0004199800000000 ]  - [  -0.0122243800000000, -0.0115495300000000,  0.0081996300000000 ]  - [  -0.0004659500000000,  0.0002209800000000,  0.0004199800000000 ]  - [   0.0004863200000000, -0.0002889300000000,  0.0000516500000000 ]  - [   0.0004961900000000,  0.0003158500000000, -0.0001230200000000 ]  - [   0.0028556800000000, -0.0028505600000000,  0.0021526200000000 ]  - [   0.0003871900000000, -0.0005140400000000,  0.0000412200000000 ]  - [   0.0001479500000000, -0.0005630900000000,  0.0001374000000000 ]  - [  -0.0007440800000000,  0.0002961400000000,  0.0003179200000000 ]- atom:    9  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0034556200000000, -0.0022944800000000,  0.0000227300000000 ]  - [   0.0004474900000000, -0.0000097500000000,  0.0000059000000000 ]  - [   0.0001584800000000, -0.0002240800000000,  0.0000247800000000 ]  - [  -0.0011614200000000,  0.0008336000000000, -0.0000236700000000 ]  - [   0.0012571700000000, -0.0024394000000000, -0.0032691000000000 ]  - [   0.0049521300000000,  0.0050362500000000,  0.0024980200000000 ]  - [   0.0049140900000000,  0.0049830100000000, -0.0024051200000000 ]  - [   0.0012812200000000, -0.0025324000000000,  0.0032995700000000 ]  - [  -0.0867003600000000, -0.0478719800000000, -0.0002528300000000 ]  - [   0.0024851500000000, -0.0000617200000000, -0.0001325000000000 ]  - [  -0.0001374300000000,  0.0001123700000000, -0.0001245000000000 ]  - [  -0.0006913900000000,  0.0002907700000000, -0.0001495100000000 ]  - [   0.0021622100000000, -0.0036606600000000,  0.0051008800000000 ]  - [   0.0027195400000000,  0.0036868600000000, -0.0015849900000000 ]  - [   0.0027349500000000,  0.0036823800000000,  0.0018263100000000 ]  - [   0.0021923300000000, -0.0037064800000000, -0.0048973000000000 ]  - [  -0.0000624300000000, -0.0002519000000000, -0.0001328600000000 ]  - [   0.0001693000000000,  0.0003923500000000,  0.0003868500000000 ]  - [   0.0001779200000000,  0.0004183700000000, -0.0006363800000000 ]  - [  -0.0000715900000000, -0.0002691800000000, -0.0001389400000000 ]  - [  -0.0012334000000000, -0.0000014300000000,  0.0001457100000000 ]  - [   0.0005636500000000, -0.0003092000000000,  0.0001543500000000 ]  - [   0.0001248500000000,  0.0003093300000000,  0.0001689100000000 ]  - [  -0.0008098700000000,  0.0000010800000000,  0.0001204800000000 ]  - [   0.0140976800000000,  0.0096161300000000, -0.0164868400000000 ]  - [  -0.0006026000000000,  0.0000778900000000, -0.0002753900000000 ]  - [   0.0001768300000000,  0.0000221600000000,  0.0002354200000000 ]  - 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