# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2d121e3-a61c-419a-8476-ab959e250e2d/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 Nd2Be2SiO7 / P-42_1m (113) / materials id 9077](https://mdr.nims.go.jp/datasets/fd15606a-d707-47f4-a09e-1881f7ea48dc)

## 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: "P-42_1m"  number: 113  Hall_symbol: "P -4 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.447769010000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.447769010000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.852238790000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.635731580000000,  0.135731580000000,  0.962773520000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.864268420000000,  0.635731580000000,  0.037226480000000 ]    mass: 9.012182  - symbol: Be # 3    coordinates: [  0.364268420000000,  0.864268420000000,  0.962773520000000 ]    mass: 9.012182  - symbol: Be # 4    coordinates: [  0.135731580000000,  0.364268420000000,  0.037226480000000 ]    mass: 9.012182  - symbol: O  # 5    coordinates: [  0.359199650000000,  0.859199650000000,  0.288996730000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.140800350000000,  0.359199650000000,  0.711003270000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.640800350000000,  0.140800350000000,  0.288996730000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.859199650000000,  0.640800350000000,  0.711003270000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.171085870000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.828914130000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.835242130000000,  0.077154910000000,  0.807165130000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.077154910000000,  0.164757870000000,  0.192834870000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.922845090000000,  0.835242130000000,  0.192834870000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.164757870000000,  0.922845090000000,  0.807165130000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.664757870000000,  0.577154910000000,  0.192834870000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.335242130000000,  0.422845090000000,  0.192834870000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.577154910000000,  0.335242130000000,  0.807165130000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.422845090000000,  0.664757870000000,  0.807165130000000 ]    mass: 15.999400  - symbol: Si # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Si # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Nd # 21    coordinates: [  0.660056430000000,  0.839943570000000,  0.494050620000000 ]    mass: 144.242000  - symbol: Nd # 22    coordinates: [  0.839943570000000,  0.339943570000000,  0.505949380000000 ]    mass: 144.242000  - symbol: Nd # 23    coordinates: [  0.160056430000000,  0.660056430000000,  0.505949380000000 ]    mass: 144.242000  - symbol: Nd # 24    coordinates: [  0.339943570000000,  0.160056430000000,  0.494050620000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.134268396167673,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.134268396167673,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.206090434391008 ] # c*unit_cell:  lattice:  - [     7.447769010000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.447769010000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.852238790000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.635731580000000,  0.135731580000000,  0.962773520000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.864268420000000,  0.635731580000000,  0.037226480000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.364268420000000,  0.864268420000000,  0.962773520000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.135731580000000,  0.364268420000000,  0.037226480000000 ]    mass: 9.012182    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.359199650000000,  0.859199650000000,  0.288996730000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.140800350000000,  0.359199650000000,  0.711003270000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.640800350000000,  0.140800350000000,  0.288996730000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.859199650000000,  0.640800350000000,  0.711003270000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.171085870000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.828914130000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.835242130000000,  0.077154910000000,  0.807165130000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.077154910000000,  0.164757870000000,  0.192834870000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.922845090000000,  0.835242130000000,  0.192834870000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.164757870000000,  0.922845090000000,  0.807165130000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.664757870000000,  0.577154910000000,  0.192834870000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.335242130000000,  0.422845090000000,  0.192834870000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.577154910000000,  0.335242130000000,  0.807165130000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.422845090000000,  0.664757870000000,  0.807165130000000 ]    mass: 15.999400    reduced_to: 18  - symbol: Si # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 20  - symbol: Nd # 21    coordinates: [  0.660056430000000,  0.839943570000000,  0.494050620000000 ]    mass: 144.242000    reduced_to: 21  - symbol: Nd # 22    coordinates: [  0.839943570000000,  0.339943570000000,  0.505949380000000 ]    mass: 144.242000    reduced_to: 22  - symbol: Nd # 23    coordinates: [  0.160056430000000,  0.660056430000000,  0.505949380000000 ]    mass: 144.242000    reduced_to: 23  - symbol: Nd # 24    coordinates: [  0.339943570000000,  0.160056430000000,  0.494050620000000 ]    mass: 144.242000    reduced_to: 24supercell:  lattice:  - [     7.447769010000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.447769010000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.704477580000001 ] # c  points:  - symbol: Be # 1    coordinates: [  0.635731580000000,  0.135731580000000,  0.481386760000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.635731580000000,  0.135731580000000,  0.981386760000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 3    coordinates: [  0.864268420000000,  0.635731580000000,  0.018613240000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.864268420000000,  0.635731580000000,  0.518613240000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 5    coordinates: [  0.364268420000000,  0.864268420000000,  0.481386760000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.364268420000000,  0.864268420000000,  0.981386760000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 7    coordinates: [  0.135731580000000,  0.364268420000000,  0.018613240000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.135731580000000,  0.364268420000000,  0.518613240000000 ]    mass: 9.012182    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.359199650000000,  0.859199650000000,  0.144498365000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.359199650000000,  0.859199650000000,  0.644498365000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.140800350000000,  0.359199650000000,  0.355501635000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.140800350000000,  0.359199650000000,  0.855501635000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.640800350000000,  0.140800350000000,  0.144498365000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.640800350000000,  0.140800350000000,  0.644498365000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.859199650000000,  0.640800350000000,  0.355501635000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.859199650000000,  0.640800350000000,  0.855501635000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.085542935000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.585542935000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.414457065000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.914457065000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.835242130000000,  0.077154910000000,  0.403582565000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.835242130000000,  0.077154910000000,  0.903582565000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.077154910000000,  0.164757870000000,  0.096417435000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.077154910000000,  0.164757870000000,  0.596417435000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.922845090000000,  0.835242130000000,  0.096417435000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.922845090000000,  0.835242130000000,  0.596417435000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.164757870000000,  0.922845090000000,  0.403582565000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.164757870000000,  0.922845090000000,  0.903582565000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.664757870000000,  0.577154910000000,  0.096417435000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.664757870000000,  0.577154910000000,  0.596417435000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.335242130000000,  0.422845090000000,  0.096417435000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.335242130000000,  0.422845090000000,  0.596417435000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.577154910000000,  0.335242130000000,  0.403582565000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.577154910000000,  0.335242130000000,  0.903582565000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.422845090000000,  0.664757870000000,  0.403582565000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.422845090000000,  0.664757870000000,  0.903582565000000 ]    mass: 15.999400    reduced_to: 35  - symbol: Si # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 39  - symbol: Si # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 39  - symbol: Nd # 41    coordinates: [  0.660056430000000,  0.839943570000000,  0.247025310000000 ]    mass: 144.242000    reduced_to: 41  - symbol: Nd # 42    coordinates: [  0.660056430000000,  0.839943570000000,  0.747025310000000 ]    mass: 144.242000    reduced_to: 41  - symbol: Nd # 43    coordinates: [  0.839943570000000,  0.339943570000000,  0.252974690000000 ]    mass: 144.242000    reduced_to: 43  - symbol: Nd # 44    coordinates: [  0.839943570000000,  0.339943570000000,  0.752974690000000 ]    mass: 144.242000    reduced_to: 43  - symbol: Nd # 45    coordinates: [  0.160056430000000,  0.660056430000000,  0.252974690000000 ]    mass: 144.242000    reduced_to: 45  - symbol: Nd # 46    coordinates: [  0.160056430000000,  0.660056430000000,  0.752974690000000 ]    mass: 144.242000    reduced_to: 45  - symbol: Nd # 47    coordinates: [  0.339943570000000,  0.160056430000000,  0.247025310000000 ]    mass: 144.242000    reduced_to: 47  - symbol: Nd # 48    coordinates: [  0.339943570000000,  0.160056430000000,  0.747025310000000 ]    mass: 144.242000    reduced_to: 47born_effective_charge:- # 1 (Be)  - [  1.671783650000000, -0.025400050000000,  0.002588810000000 ]  - [ -0.025400050000000,  1.671783650000000,  0.002588810000000 ]  - [  0.143792500000000,  0.143792500000000,  2.123351940000000 ]- # 2 (Be)  - [  1.671783650000000,  0.025400050000000,  0.002588810000000 ]  - [  0.025400050000000,  1.671783650000000, -0.002588810000000 ]  - [  0.143792500000000, -0.143792500000000,  2.123351940000000 ]- # 3 (Be)  - [  1.671783650000000, -0.025400050000000, -0.002588810000000 ]  - [ -0.025400050000000,  1.671783650000000, -0.002588810000000 ]  - [ -0.143792500000000, -0.143792500000000,  2.123351940000000 ]- # 4 (Be)  - [  1.671783650000000,  0.025400050000000, -0.002588810000000 ]  - [  0.025400050000000,  1.671783650000000,  0.002588810000000 ]  - [ -0.143792500000000,  0.143792500000000,  2.123351940000000 ]- # 5 (O)  - [ -2.236222590000000, -0.322559700000000,  0.019103680000000 ]  - [ -0.322559700000000, -2.236222590000000,  0.019103680000000 ]  - [  0.011951360000000,  0.011951360000000, -2.292776910000000 ]- # 6 (O)  - [ -2.236222590000000,  0.322559700000000,  0.019103680000000 ]  - [  0.322559700000000, -2.236222590000000, -0.019103680000000 ]  - [  0.011951360000000, -0.011951360000000, -2.292776910000000 ]- # 7 (O)  - [ -2.236222590000000, -0.322559700000000, -0.019103680000000 ]  - [ -0.322559700000000, -2.236222590000000, -0.019103680000000 ]  - [ -0.011951360000000, -0.011951360000000, -2.292776910000000 ]- # 8 (O)  - [ -2.236222590000000,  0.322559700000000, -0.019103680000000 ]  - [  0.322559700000000, -2.236222590000000,  0.019103680000000 ]  - [ -0.011951360000000,  0.011951360000000, -2.292776910000000 ]- # 9 (O)  - [ -2.073767290000000,  0.032274610000000,  0.000000000000000 ]  - [  0.032274610000000, -2.073767290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.227136450000000 ]- # 10 (O)  - [ -2.073767290000000, -0.032274610000000,  0.000000000000000 ]  - [ -0.032274610000000, -2.073767290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.227136450000000 ]- # 11 (O)  - [ -2.161534740000000,  0.133442150000000, -0.250098720000000 ]  - [  0.218133270000000, -1.929811430000000,  0.296237280000000 ]  - [ -0.335382370000000,  0.262824130000000, -1.960669810000000 ]- # 12 (O)  - [ -1.929811430000000, -0.218133270000000, -0.296237280000000 ]  - [ -0.133442150000000, -2.161534740000000, -0.250098720000000 ]  - [ -0.262824130000000, -0.335382370000000, -1.960669810000000 ]- # 13 (O)  - [ -1.929811430000000, -0.218133270000000,  0.296237280000000 ]  - [ -0.133442150000000, -2.161534740000000,  0.250098720000000 ]  - [  0.262824130000000,  0.335382370000000, -1.960669810000000 ]- # 14 (O)  - [ -2.161534740000000,  0.133442150000000,  0.250098720000000 ]  - [  0.218133270000000, -1.929811430000000, -0.296237280000000 ]  - [  0.335382370000000, -0.262824130000000, -1.960669810000000 ]- # 15 (O)  - [ -2.161534740000000, -0.133442150000000, -0.250098720000000 ]  - [ -0.218133270000000, -1.929811430000000, -0.296237280000000 ]  - [ -0.335382370000000, -0.262824130000000, -1.960669810000000 ]- # 16 (O)  - [ -2.161534740000000, -0.133442150000000,  0.250098720000000 ]  - [ -0.218133270000000, -1.929811430000000,  0.296237280000000 ]  - [  0.335382370000000,  0.262824130000000, -1.960669810000000 ]- # 17 (O)  - [ -1.929811430000000,  0.218133270000000,  0.296237280000000 ]  - [  0.133442150000000, -2.161534740000000, -0.250098720000000 ]  - [  0.262824130000000, -0.335382370000000, -1.960669810000000 ]- # 18 (O)  - [ -1.929811430000000,  0.218133270000000, -0.296237280000000 ]  - [  0.133442150000000, -2.161534740000000,  0.250098720000000 ]  - [ -0.262824130000000,  0.335382370000000, -1.960669810000000 ]- # 19 (Si)  - [  3.417259470000000, -0.117979690000000,  0.000000000000000 ]  - [  0.117979690000000,  3.417259460000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.332106080000000 ]- # 20 (Si)  - [  3.417259470000000,  0.117979690000000,  0.000000000000000 ]  - [ -0.117979690000000,  3.417259460000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.332106080000000 ]- # 21 (Nd)  - [  3.984039020000000, -0.540736680000000, -0.024516510000000 ]  - [ -0.540736680000000,  3.984039020000000,  0.024516510000000 ]  - [ -0.185948450000000,  0.185948450000000,  3.538279770000000 ]- # 22 (Nd)  - [  3.984039020000000,  0.540736680000000, -0.024516510000000 ]  - [  0.540736680000000,  3.984039020000000, -0.024516510000000 ]  - [ -0.185948450000000, -0.185948450000000,  3.538279770000000 ]- # 23 (Nd)  - [  3.984039020000000,  0.540736680000000,  0.024516510000000 ]  - [  0.540736680000000,  3.984039020000000,  0.024516510000000 ]  - [  0.185948450000000,  0.185948450000000,  3.538279770000000 ]- # 24 (Nd)  - [  3.984039020000000, -0.540736680000000,  0.024516510000000 ]  - [ -0.540736680000000,  3.984039020000000, -0.024516510000000 ]  - [  0.185948450000000, -0.185948450000000,  3.538279770000000 ]dielectric_constant:  - [  3.806306730000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.806306730000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.633109220000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1381980600000000, -0.0347573800000000, -0.0219048200000000 ]  - [   0.0001471000000000, -0.0000530800000000,  0.0002354800000000 ]  - [  -0.0005686700000000,  0.0001584600000000,  0.0001139000000000 ]  - [  -0.0019125000000000, -0.0021385900000000, -0.0006002500000000 ]  - [   0.0109360900000000,  0.0080069100000000, -0.0018994500000000 ]  - [  -0.0000586700000000, -0.0003044400000000,  0.0008197600000000 ]  - [   0.0007178500000000, -0.0001589900000000,  0.0002782000000000 ]  - [   0.0041976400000000,  0.0021467900000000, -0.0002740600000000 ]  - [  -0.0005964900000000, -0.0012576900000000, -0.0020836600000000 ]  - [  -0.0026547800000000, -0.0015951500000000,  0.0041082800000000 ]  - [  -0.0045843600000000, -0.0010450800000000,  0.0009883100000000 ]  - 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[  -0.0114238200000000,  0.0031140000000000, -0.0001024200000000 ]  - [  -0.0003883800000000,  0.0002922100000000, -0.0002885100000000 ]  - [   0.0006393800000000, -0.0007415300000000, -0.0002179700000000 ]  - [   0.0023717800000000,  0.0012470000000000,  0.0019808800000000 ]  - [  -0.0002023000000000,  0.0008021800000000, -0.0010649500000000 ]  - [  -0.0025960800000000,  0.0009666800000000,  0.0019858500000000 ]  - [   0.0207577900000000,  0.0006012500000000, -0.0010204900000000 ]  - [   0.0003307700000000, -0.0004747100000000, -0.0006280500000000 ]  - [  -0.0026421800000000, -0.0030445300000000, -0.0001954400000000 ]  - [   0.0000800100000000, -0.0000326700000000, -0.0002753300000000 ]  - [  -0.0007345000000000,  0.0002322700000000,  0.0008033400000000 ]  - [   0.0010952000000000, -0.0078550800000000, -0.0046622500000000 ]  - [   0.0002846700000000,  0.0000135700000000, -0.0003299300000000 ]  - [   0.0305313500000000, -0.0127523900000000,  0.0128721100000000 ]  - [  -0.0137375000000000, -0.0017558900000000,  0.0011613200000000 ]  - [  -0.0036402800000000, -0.0009530200000000,  0.0005674800000000 ]  - [  -0.0014473100000000,  0.0137662200000000, -0.0119510900000000 ]  - [   0.0000988800000000,  0.0027581900000000,  0.0057439700000000 ]  - [   0.0033370000000000, -0.0001551400000000, -0.0002270300000000 ]  - [   0.0030359300000000, -0.0002047200000000,  0.0003004100000000 ]  - [   0.0128025900000000, -0.0042561600000000,  0.0134449400000000 ]  - [   0.0042774300000000, -0.0003597900000000, -0.0068111400000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.1371215400000000,  0.0376455900000000,  0.0252044500000000 ]  - [  -0.0001459500000000,  0.0000538600000000, -0.0002552600000000 ]  - [   0.0005665900000000, -0.0001578300000000, -0.0001020300000000 ]  - [   0.0018921900000000,  0.0021299200000000,  0.0006084000000000 ]  - [  -0.0109684800000000, -0.0081141500000000,  0.0018385900000000 ]  - [   0.0000614400000000,  0.0003056700000000, -0.0008310000000000 ]  - [  -0.0007151300000000,  0.0001573200000000, -0.0002625500000000 ]  - [  -0.0041947900000000, -0.0021218300000000,  0.0002788300000000 ]  - [   0.0006107000000000,  0.0012702200000000,  0.0021217200000000 ]  - [   0.0026618000000000,  0.0016295500000000, -0.0040698800000000 ]  - [   0.0045630400000000,  0.0010531100000000, -0.0010144100000000 ]  - [   0.0004387200000000,  0.0005328500000000,  0.0002730300000000 ]  - [  -0.0034516900000000, -0.0005025600000000,  0.0001824500000000 ]  - [  -0.0244749700000000, -0.0006054200000000, -0.0026458500000000 ]  - [  -0.0017047700000000, -0.0013461800000000, -0.0008893800000000 ]  - [   0.0000692000000000, -0.0003048100000000,  0.0001542200000000 ]  - [   0.0011718300000000,  0.0006472300000000, -0.0007402700000000 ]  - [   0.0012901800000000,  0.0005990900000000,  0.0007970900000000 ]  - [  -0.0546407500000000, -0.0363375400000000, -0.0169645300000000 ]  - [  -0.0004626600000000, -0.0004686900000000,  0.0006098500000000 ]  - [  -0.0162267700000000, -0.0013226200000000, -0.0014018300000000 ]  - [  -0.0003839500000000,  0.0000969600000000, -0.0000483700000000 ]  - [   0.0019285100000000,  0.0003713500000000, -0.0001153600000000 ]  - [   0.0070220400000000,  0.0019428000000000,  0.0039996600000000 ]  - [  -0.0010203800000000, -0.0006863200000000, -0.0002072700000000 ]  - [   0.0016804900000000, -0.0052599800000000,  0.0046446100000000 ]  - [   0.0114632800000000, -0.0030930000000000,  0.0001448000000000 ]  - [   0.0003919700000000, -0.0002659200000000,  0.0002934400000000 ]  - [  -0.0006301600000000,  0.0007216400000000,  0.0002084800000000 ]  - [  -0.0023624100000000, -0.0012587300000000, -0.0019815700000000 ]  - [   0.0001944500000000, -0.0007715900000000,  0.0010479900000000 ]  - [   0.0025697900000000, -0.0009675900000000, -0.0019892500000000 ]  - [  -0.0208207700000000, -0.0006373800000000,  0.0009770300000000 ]  - [  -0.0003635900000000,  0.0004789200000000,  0.0006448800000000 ]  - [   0.0026549600000000,  0.0030663200000000,  0.0002299100000000 ]  - [  -0.0000572400000000,  0.0000372400000000,  0.0002802300000000 ]  - [   0.0007354700000000, -0.0002376900000000, -0.0008030500000000 ]  - [  -0.0010134300000000,  0.0078464300000000,  0.0046164100000000 ]  - [  -0.0002913800000000, -0.0000094400000000,  0.0003305900000000 ]  - [  -0.0302766600000000,  0.0126151400000000, -0.0129537400000000 ]  - [   0.0137017200000000,  0.0017879600000000, -0.0011254200000000 ]  - [   0.0036386000000000,  0.0009802900000000, -0.0005966800000000 ]  - [   0.0013830100000000, -0.0137482900000000,  0.0119054600000000 ]  - [  -0.0001658000000000, -0.0027663900000000, -0.0056996100000000 ]  - [  -0.0033133700000000,  0.0001735700000000,  0.0002346200000000 ]  - [  -0.0030284900000000,  0.0002102900000000, -0.0002703500000000 ]  - [  -0.0128349800000000,  0.0042584600000000, -0.0135692300000000 ]  - [  -0.0042629300000000,  0.0003722000000000,  0.0069101400000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [  -0.0235326300000000, -0.0235326300000000, -0.2003709600000000 ]  - [   0.0002442400000000,  0.0002442400000000,  0.0066928300000000 ]  - [   0.0001070400000000, -0.0002705300000000,  0.0036186000000000 ]  - [  -0.0006062100000000,  0.0002759300000000, -0.0039110300000000 ]  - [   0.0018758600000000,  0.0018758600000000, -0.0078184700000000 ]  - [  -0.0008261800000000, -0.0008261800000000,  0.0032978300000000 ]  - [  -0.0002705300000000,  0.0001070400000000,  0.0036186000000000 ]  - [   0.0002759300000000, -0.0006062100000000, -0.0039110300000000 ]  - [  -0.0006709900000000, -0.0006709900000000, -0.0034162100000000 ]  - [   0.0025091200000000,  0.0025091200000000,  0.0050723700000000 ]  - [  -0.0000033800000000,  0.0014513400000000,  0.0018902000000000 ]  - [  -0.0011917000000000, -0.0017919800000000, -0.0033304700000000 ]  - [  -0.0000210600000000, -0.0000210600000000, -0.0081592100000000 ]  - [   0.0015842000000000,  0.0015842000000000,  0.0937214700000000 ]  - [   0.0014513400000000, -0.0000033800000000,  0.0018902000000000 ]  - [  -0.0017919800000000, -0.0011917000000000, -0.0033304700000000 ]  - [   0.0008826800000000,  0.0008826800000000, -0.0037396400000000 ]  - [  -0.0010172500000000, -0.0010172500000000,  0.0036065500000000 ]  - [   0.0229487800000000,  0.0229487800000000,  0.0346464900000000 ]  - [   0.0010818400000000,  0.0010818400000000, -0.0055468700000000 ]  - [  -0.0004619500000000, -0.0003760200000000,  0.0240311200000000 ]  - [  -0.0018782700000000,  0.0009764000000000, -0.0056725500000000 ]  - [  -0.0010210900000000, -0.0006105800000000, -0.0037318900000000 ]  - [   0.0005534800000000,  0.0015348500000000,  0.0066618300000000 ]  - [   0.0007714500000000,  0.0003918500000000, -0.0033078700000000 ]  - [  -0.0022389400000000, -0.0002865100000000,  0.0058920900000000 ]  - [   0.0003462200000000, -0.0024806700000000,  0.0025462900000000 ]  - [   0.0004858700000000,  0.0006624200000000, -0.0024475200000000 ]  - [  -0.0006105800000000, -0.0010210900000000, -0.0037318900000000 ]  - [   0.0015348500000000,  0.0005534800000000,  0.0066618300000000 ]  - [   0.0003918500000000,  0.0007714500000000, -0.0033078700000000 ]  - 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[   0.0121311300000000, -0.0018337700000000,  0.0115995000000000 ]  - [  -0.0154345800000000,  0.0015282400000000,  0.0070863300000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [   0.0235909000000000,  0.0235909000000000,  0.1934254500000000 ]  - [  -0.0002456700000000, -0.0002456700000000, -0.0067315500000000 ]  - [  -0.0001096600000000,  0.0002711400000000, -0.0035906700000000 ]  - [   0.0006016600000000, -0.0002760200000000,  0.0039067300000000 ]  - [  -0.0018630300000000, -0.0018630300000000,  0.0077312600000000 ]  - [   0.0008237400000000,  0.0008237400000000, -0.0032975700000000 ]  - [   0.0002711400000000, -0.0001096600000000, -0.0035906700000000 ]  - [  -0.0002760200000000,  0.0006016600000000,  0.0039067300000000 ]  - [   0.0006896200000000,  0.0006896200000000,  0.0034394800000000 ]  - [  -0.0024658100000000, -0.0024658100000000, -0.0050049900000000 ]  - [  -0.0000178000000000, -0.0014264800000000, -0.0019390100000000 ]  - [   0.0011670000000000,  0.0017991200000000,  0.0032730300000000 ]  - [   0.0000023500000000,  0.0000023500000000,  0.0082546100000000 ]  - [  -0.0014171700000000, -0.0014171700000000, -0.0862733000000000 ]  - [  -0.0014264800000000, -0.0000178000000000, -0.0019390100000000 ]  - [   0.0017991200000000,  0.0011670000000000,  0.0032730300000000 ]  - [  -0.0008846800000000, -0.0008846800000000,  0.0038120900000000 ]  - [   0.0010188300000000,  0.0010188300000000, -0.0035038200000000 ]  - [  -0.0234634000000000, -0.0234634000000000, -0.0346824000000000 ]  - [  -0.0010848500000000, -0.0010848500000000,  0.0054630700000000 ]  - [   0.0009341700000000,  0.0002065600000000, -0.0242519300000000 ]  - [   0.0018728300000000, -0.0010035600000000,  0.0056810000000000 ]  - [   0.0009895600000000,  0.0006167900000000,  0.0037112500000000 ]  - [  -0.0005873000000000, -0.0015259200000000, -0.0066472600000000 ]  - [  -0.0007420300000000, -0.0003940900000000,  0.0032798900000000 ]  - [   0.0022582000000000,  0.0002826800000000, -0.0058681300000000 ]  - 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[  -0.0015065000000000,  0.0153483100000000, -0.0070435800000000 ]  - [   0.0113085800000000,  0.0113085800000000, -0.0127215600000000 ]  - [  -0.0126538100000000, -0.0126538100000000, -0.0089371400000000 ]  - [  -0.0007194400000000, -0.0007194400000000, -0.0021807100000000 ]  - [  -0.0007114900000000, -0.0007114900000000,  0.0004707600000000 ]  - [  -0.0122736100000000,  0.0018398000000000, -0.0116107100000000 ]  - [   0.0153483100000000, -0.0015065000000000, -0.0070435800000000 ]- atom:    9  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0005955700000000, -0.0012685000000000, -0.0006962900000000 ]  - [  -0.0026391200000000, -0.0016014900000000,  0.0025005500000000 ]  - [  -0.0045746000000000, -0.0013294300000000,  0.0000312000000000 ]  - [  -0.0004416000000000, -0.0002942700000000, -0.0011911900000000 ]  - [   0.0034467700000000,  0.0004911200000000,  0.0000017900000000 ]  - [   0.0244438400000000,  0.0005649200000000, -0.0013499100000000 ]  - [   0.0017013900000000,  0.0010530400000000, -0.0014277900000000 ]  - [  -0.0000556500000000,  0.0005244900000000,  0.0018000900000000 ]  - [  -0.0836742000000000, -0.0194569200000000,  0.0112565100000000 ]  - [  -0.0015380800000000, -0.0001505600000000,  0.0000367200000000 ]  - [  -0.0004356200000000,  0.0075629800000000, -0.0022230000000000 ]  - [  -0.0006405700000000, -0.0003256500000000,  0.0012206800000000 ]  - [   0.0048440600000000,  0.0092105800000000, -0.0003964400000000 ]  - [   0.0004281000000000,  0.0004901500000000,  0.0003630300000000 ]  - [   0.0108510500000000, -0.0076713400000000,  0.0020599800000000 ]  - [   0.0016868100000000,  0.0003257800000000,  0.0003116900000000 ]  - [   0.0041558700000000,  0.0016601400000000,  0.0018741100000000 ]  - [   0.0008278800000000, -0.0002177000000000,  0.0003726800000000 ]  - [  -0.0030502800000000,  0.0036569600000000,  0.0041829500000000 ]  - [  -0.0005656600000000,  0.0054498600000000, -0.0133687500000000 ]  - [   0.0030989700000000,  0.0018813100000000,  0.0020702100000000 ]  - 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