# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8a23a133-b474-46be-8b4f-939ac273e312/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 In2Ge2O7 / C2/m (12) / materials id 5280](https://mdr.nims.go.jp/datasets/c619c976-2be8-4053-95ae-81e7f90b7a34)

## 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: "C2/m"  number: 12  Hall_symbol: "-C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.328393615000000,    -4.434701690000000,     0.011271075000000 ] # a  - [     3.328393615000000,     4.434701690000000,     0.011271075000000 ] # b  - [    -1.053008160000000,     0.000000000000000,     4.846092970000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.406932410000000,  0.073934910000000,  0.211998700000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.926065090000000,  0.593067590000000,  0.788001300000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.593067590000000,  0.926065090000000,  0.788001300000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.073934910000000,  0.406932410000000,  0.211998700000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.412666590000000,  0.412666590000000,  0.726407230000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.587333410000000,  0.587333410000000,  0.273592770000000 ]    mass: 15.999400  - symbol: Ge # 8    coordinates: [  0.763520400000000,  0.763520400000000,  0.593987300000000 ]    mass: 72.640000  - symbol: Ge # 9    coordinates: [  0.236479600000000,  0.236479600000000,  0.406012700000000 ]    mass: 72.640000  - symbol: In # 10    coordinates: [  0.307072070000000,  0.692927930000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 11    coordinates: [  0.692927930000000,  0.307072070000000,  0.000000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [     0.150112161931351,    -0.112747155265815,     0.032617890826175 ] # a*  - [     0.150112161931351,     0.112747155265815,     0.032617890826175 ] # b*  - [    -0.000698263713063,     0.000000000000000,     0.206200072676755 ] # c*unit_cell:  lattice:  - [     6.656787230000000,     0.000000000000000,     0.022542150000000 ] # a  - [     0.000000000000000,     8.869403380000000,     0.000000000000000 ] # b  - [    -1.053008160000000,     0.000000000000000,     4.846092970000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.240433660000000,  0.833501250000000,  0.211998700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.759566340000000,  0.833501250000000,  0.788001300000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.759566340000000,  0.166498750000000,  0.788001300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.240433660000000,  0.166498750000000,  0.211998700000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.412666590000000,  0.000000000000000,  0.726407230000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.587333410000000,  0.000000000000000,  0.273592770000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.740433660000000,  0.333501250000000,  0.211998700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.259566340000000,  0.333501250000000,  0.788001300000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 10    coordinates: [  0.259566340000000,  0.666498750000000,  0.788001300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 11    coordinates: [  0.740433660000000,  0.666498750000000,  0.211998700000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 13    coordinates: [  0.912666590000000,  0.500000000000000,  0.726407230000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 14    coordinates: [  0.087333410000000,  0.500000000000000,  0.273592770000000 ]    mass: 15.999400    reduced_to: 7  - symbol: Ge # 15    coordinates: [  0.763520400000000,  0.000000000000000,  0.593987300000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Ge # 16    coordinates: [  0.236479600000000,  0.000000000000000,  0.406012700000000 ]    mass: 72.640000    reduced_to: 16  - symbol: Ge # 17    coordinates: [  0.263520400000000,  0.500000000000000,  0.593987300000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Ge # 18    coordinates: [  0.736479600000000,  0.500000000000000,  0.406012700000000 ]    mass: 72.640000    reduced_to: 16  - symbol: In # 19    coordinates: [  0.500000000000000,  0.192927930000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 20    coordinates: [  0.500000000000000,  0.807072070000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 20  - symbol: In # 21    coordinates: [  0.000000000000000,  0.692927930000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 22    coordinates: [  0.000000000000000,  0.307072070000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 20supercell:  lattice:  - [    13.313574460000000,     0.000000000000000,     0.045084300000000 ] # a  - [     0.000000000000000,     8.869403380000000,     0.000000000000000 ] # b  - [    -2.106016320000000,     0.000000000000000,     9.692185940000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.120216830000000,  0.833501250000000,  0.105999350000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.620216830000000,  0.833501250000000,  0.105999350000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.120216830000000,  0.833501250000000,  0.605999350000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.620216830000000,  0.833501250000000,  0.605999350000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.379783170000000,  0.833501250000000,  0.394000650000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.879783170000000,  0.833501250000000,  0.394000650000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.379783170000000,  0.833501250000000,  0.894000650000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.879783170000000,  0.833501250000000,  0.894000650000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.379783170000000,  0.166498750000000,  0.394000650000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.879783170000000,  0.166498750000000,  0.394000650000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.379783170000000,  0.166498750000000,  0.894000650000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.879783170000000,  0.166498750000000,  0.894000650000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.120216830000000,  0.166498750000000,  0.105999350000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.620216830000000,  0.166498750000000,  0.105999350000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.120216830000000,  0.166498750000000,  0.605999350000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.620216830000000,  0.166498750000000,  0.605999350000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.206333295000000,  0.000000000000000,  0.363203615000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.706333295000000,  0.000000000000000,  0.363203615000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.206333295000000,  0.000000000000000,  0.863203615000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.706333295000000,  0.000000000000000,  0.863203615000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.293666705000000,  0.000000000000000,  0.136796385000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.793666705000000,  0.000000000000000,  0.136796385000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.293666705000000,  0.000000000000000,  0.636796385000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.793666705000000,  0.000000000000000,  0.636796385000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.370216830000000,  0.333501250000000,  0.105999350000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.870216830000000,  0.333501250000000,  0.105999350000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.370216830000000,  0.333501250000000,  0.605999350000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 32    coordinates: [  0.870216830000000,  0.333501250000000,  0.605999350000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 33    coordinates: [  0.129783170000000,  0.333501250000000,  0.394000650000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 34    coordinates: [  0.629783170000000,  0.333501250000000,  0.394000650000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 35    coordinates: [  0.129783170000000,  0.333501250000000,  0.894000650000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 36    coordinates: [  0.629783170000000,  0.333501250000000,  0.894000650000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 37    coordinates: [  0.129783170000000,  0.666498750000000,  0.394000650000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.629783170000000,  0.666498750000000,  0.394000650000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 39    coordinates: [  0.129783170000000,  0.666498750000000,  0.894000650000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 40    coordinates: [  0.629783170000000,  0.666498750000000,  0.894000650000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 41    coordinates: [  0.370216830000000,  0.666498750000000,  0.105999350000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 42    coordinates: [  0.870216830000000,  0.666498750000000,  0.105999350000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 43    coordinates: [  0.370216830000000,  0.666498750000000,  0.605999350000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 44    coordinates: [  0.870216830000000,  0.666498750000000,  0.605999350000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 45    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 46    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 48    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 49    coordinates: [  0.456333295000000,  0.500000000000000,  0.363203615000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 50    coordinates: [  0.956333295000000,  0.500000000000000,  0.363203615000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 51    coordinates: [  0.456333295000000,  0.500000000000000,  0.863203615000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 52    coordinates: [  0.956333295000000,  0.500000000000000,  0.863203615000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 53    coordinates: [  0.043666705000000,  0.500000000000000,  0.136796385000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 54    coordinates: [  0.543666705000000,  0.500000000000000,  0.136796385000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 55    coordinates: [  0.043666705000000,  0.500000000000000,  0.636796385000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 56    coordinates: [  0.543666705000000,  0.500000000000000,  0.636796385000000 ]    mass: 15.999400    reduced_to: 25  - symbol: Ge # 57    coordinates: [  0.381760200000000,  0.000000000000000,  0.296993650000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 58    coordinates: [  0.881760200000000,  0.000000000000000,  0.296993650000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 59    coordinates: [  0.381760200000000,  0.000000000000000,  0.796993650000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 60    coordinates: [  0.881760200000000,  0.000000000000000,  0.796993650000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 61    coordinates: [  0.118239800000000,  0.000000000000000,  0.203006350000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 62    coordinates: [  0.618239800000000,  0.000000000000000,  0.203006350000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 63    coordinates: [  0.118239800000000,  0.000000000000000,  0.703006350000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 64    coordinates: [  0.618239800000000,  0.000000000000000,  0.703006350000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 65    coordinates: [  0.131760200000000,  0.500000000000000,  0.296993650000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 66    coordinates: [  0.631760200000000,  0.500000000000000,  0.296993650000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 67    coordinates: [  0.131760200000000,  0.500000000000000,  0.796993650000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 68    coordinates: [  0.631760200000000,  0.500000000000000,  0.796993650000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 69    coordinates: [  0.368239800000000,  0.500000000000000,  0.203006350000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 70    coordinates: [  0.868239800000000,  0.500000000000000,  0.203006350000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 71    coordinates: [  0.368239800000000,  0.500000000000000,  0.703006350000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 72    coordinates: [  0.868239800000000,  0.500000000000000,  0.703006350000000 ]    mass: 72.640000    reduced_to: 61  - symbol: In # 73    coordinates: [  0.250000000000000,  0.192927930000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 73  - symbol: In # 74    coordinates: [  0.750000000000000,  0.192927930000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 73  - symbol: In # 75    coordinates: [  0.250000000000000,  0.192927930000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 73  - symbol: In # 76    coordinates: [  0.750000000000000,  0.192927930000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 73  - symbol: In # 77    coordinates: [  0.250000000000000,  0.807072070000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 77  - symbol: In # 78    coordinates: [  0.750000000000000,  0.807072070000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 77  - symbol: In # 79    coordinates: [  0.250000000000000,  0.807072070000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 77  - symbol: In # 80    coordinates: [  0.750000000000000,  0.807072070000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 77  - symbol: In # 81    coordinates: [  0.000000000000000,  0.692927930000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 73  - symbol: In # 82    coordinates: [  0.500000000000000,  0.692927930000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 73  - symbol: In # 83    coordinates: [  0.000000000000000,  0.692927930000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 73  - symbol: In # 84    coordinates: [  0.500000000000000,  0.692927930000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 73  - symbol: In # 85    coordinates: [  0.000000000000000,  0.307072070000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 77  - symbol: In # 86    coordinates: [  0.500000000000000,  0.307072070000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 77  - symbol: In # 87    coordinates: [  0.000000000000000,  0.307072070000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 77  - symbol: In # 88    coordinates: [  0.500000000000000,  0.307072070000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 77born_effective_charge:- # 1 (O)  - [ -1.945154590000000, -0.143227380000000,  0.087545380000000 ]  - [ -0.159227830000000, -2.185791670000000, -0.726564000000000 ]  - [  0.109958980000000, -0.710192150000000, -1.761304090000000 ]- # 2 (O)  - [ -1.945154590000000,  0.143227380000000,  0.087545380000000 ]  - [  0.159227830000000, -2.185791670000000,  0.726564000000000 ]  - [  0.109958980000000,  0.710192150000000, -1.761304090000000 ]- # 3 (O)  - [ -1.945154590000000, -0.143227380000000,  0.087545380000000 ]  - [ -0.159227830000000, -2.185791670000000, -0.726564000000000 ]  - [  0.109958980000000, -0.710192150000000, -1.761304090000000 ]- # 4 (O)  - [ -1.945154590000000,  0.143227380000000,  0.087545380000000 ]  - [  0.159227830000000, -2.185791670000000,  0.726564000000000 ]  - [  0.109958980000000,  0.710192150000000, -1.761304090000000 ]- # 5 (O)  - [ -3.570386190000000,  0.000000000000000,  0.660682590000000 ]  - [  0.000000000000000, -1.172595960000000, -0.000000000000000 ]  - [  0.744939770000000, -0.000000000000000, -1.410210620000000 ]- # 6 (O)  - [ -1.892860270000000,  0.000000000000000, -0.384915670000000 ]  - [  0.000000000000000, -1.811286900000000,  0.000000000000000 ]  - [ -0.435817220000000,  0.000000000000000, -2.530240040000000 ]- # 7 (O)  - [ -1.892860270000000,  0.000000000000000, -0.384915670000000 ]  - [  0.000000000000000, -1.811286900000000,  0.000000000000000 ]  - [ -0.435817220000000,  0.000000000000000, -2.530240040000000 ]- # 8 (Ge)  - [  4.023206620000000, -0.000000000000000, -0.095193120000000 ]  - [ -0.000000000000000,  3.333894720000000,  0.000000000000000 ]  - [ -0.200358420000000, -0.000000000000000,  3.597780300000000 ]- # 9 (Ge)  - [  4.023206620000000, -0.000000000000000, -0.095193120000000 ]  - [ -0.000000000000000,  3.333894720000000,  0.000000000000000 ]  - [ -0.200358420000000, -0.000000000000000,  3.597780300000000 ]- # 10 (In)  - [  3.545155920000000, -0.000000000000000, -0.025323270000000 ]  - [ -0.000000000000000,  3.435273500000000,  0.000000000000000 ]  - [  0.043787790000000,  0.000000000000000,  3.160173240000000 ]- # 11 (In)  - [  3.545155920000000, -0.000000000000000, -0.025323270000000 ]  - [ -0.000000000000000,  3.435273500000000,  0.000000000000000 ]  - [  0.043787790000000,  0.000000000000000,  3.160173240000000 ]dielectric_constant:  - [  4.214342530000000,  0.000000000000000, -0.023078060000000 ]  - [  0.000000000000000,  3.919439050000000,  0.000000000000000 ]  - [ -0.023061060000000,  0.000000000000000,  3.891403060000000 ]displacements:- atom:    1  displacement:    [   0.0099999426639740,  0.0000000000000000,  0.0000338632135494 ]  forces:  - [  -0.1189580400000000, -0.0079079400000000,  0.0142267500000000 ]  - [   0.0024410400000000,  0.0004142800000000,  0.0001956400000000 ]  - [  -0.0008299700000000, -0.0001902000000000, -0.0007424900000000 ]  - [   0.0014674800000000,  0.0004896700000000,  0.0006947000000000 ]  - [   0.0002189600000000, -0.0005604500000000,  0.0016515500000000 ]  - [   0.0011571300000000,  0.0013932500000000, -0.0016893800000000 ]  - [   0.0011466600000000,  0.0002979300000000, -0.0011808900000000 ]  - [   0.0044662700000000, -0.0022982700000000,  0.0049332500000000 ]  - [   0.0001321700000000,  0.0010496500000000,  0.0018701800000000 ]  - [   0.0020854700000000, -0.0021842200000000, -0.0023214700000000 ]  - [   0.0009632500000000,  0.0002718100000000, -0.0009251300000000 ]  - [  -0.0005361200000000, -0.0013366300000000,  0.0001310700000000 ]  - [  -0.0064272300000000, -0.0003658700000000,  0.0005921200000000 ]  - [   0.0021154100000000, -0.0005004500000000,  0.0002548500000000 ]  - [  -0.0010864400000000,  0.0002842700000000, -0.0007406400000000 ]  - [   0.0014602100000000, -0.0005318200000000,  0.0006352700000000 ]  - [   0.0152602900000000, -0.0102959000000000, -0.0117408300000000 ]  - [   0.0048407600000000, -0.0001477200000000,  0.0002844500000000 ]  - [  -0.0031380400000000, -0.0004535400000000,  0.0010187800000000 ]  - [   0.0020390900000000,  0.0000390600000000, -0.0003078300000000 ]  - [  -0.0030822200000000,  0.0029717300000000,  0.0040658600000000 ]  - [   0.0020809300000000,  0.0000754300000000,  0.0007352500000000 ]  - [  -0.0004388900000000,  0.0032185400000000, -0.0060060500000000 ]  - [   0.0021082300000000, -0.0008324500000000,  0.0009661000000000 ]  - [   0.0165037700000000,  0.0165965000000000,  0.0077508800000000 ]  - [   0.0023020500000000, -0.0003731700000000,  0.0006114500000000 ]  - [  -0.0001488600000000, -0.0000828200000000, -0.0003834200000000 ]  - [   0.0003361100000000, -0.0005945600000000,  0.0010169900000000 ]  - [   0.0008711200000000,  0.0009435000000000,  0.0003466600000000 ]  - [   0.0008773100000000,  0.0006571900000000,  0.0004895300000000 ]  - [   0.0003303300000000,  0.0006666600000000,  0.0005030800000000 ]  - [   0.0003370300000000, -0.0001707800000000, -0.0001345400000000 ]  - [  -0.0018509100000000,  0.0008620400000000, -0.0011007300000000 ]  - [   0.0007672800000000,  0.0001674100000000, -0.0001134300000000 ]  - [  -0.0015959900000000,  0.0000491000000000, -0.0000715000000000 ]  - [   0.0005997200000000,  0.0001613100000000, -0.0001477500000000 ]  - [  -0.0024664100000000,  0.0000706000000000, -0.0018133400000000 ]  - [   0.0006958000000000, -0.0001806900000000, -0.0000792900000000 ]  - [  -0.0063391100000000, -0.0073389900000000, -0.0071583300000000 ]  - [   0.0011326700000000,  0.0001581800000000,  0.0000986500000000 ]  - [   0.0043114900000000, -0.0035341500000000,  0.0009343800000000 ]  - [   0.0042651100000000,  0.0026695300000000, -0.0006772100000000 ]  - [   0.0003240800000000, -0.0006368000000000,  0.0004256300000000 ]  - [   0.0003291200000000,  0.0002053400000000,  0.0002060500000000 ]  - [  -0.0024681500000000, -0.0012230400000000,  0.0010323600000000 ]  - [   0.0025442600000000,  0.0004093100000000, -0.0008107800000000 ]  - [  -0.0005031200000000, -0.0001230800000000, -0.0002336700000000 ]  - [   0.0008659700000000,  0.0002057600000000,  0.0000943000000000 ]  - [   0.0010824500000000, -0.0002717600000000,  0.0010154900000000 ]  - [  -0.0001242500000000,  0.0003553800000000, -0.0011799400000000 ]  - [   0.0011277700000000, -0.0000757000000000, -0.0002121300000000 ]  - [  -0.0011592700000000,  0.0001307400000000,  0.0005279400000000 ]  - [  -0.0019495700000000,  0.0046488100000000, -0.0017587100000000 ]  - [   0.0015179600000000, -0.0005274300000000,  0.0006713700000000 ]  - [  -0.0013478100000000, -0.0004681900000000, -0.0014266500000000 ]  - [   0.0004181000000000,  0.0000542900000000,  0.0004497300000000 ]  - [  -0.0048154400000000,  0.0008052800000000, -0.0091236800000000 ]  - [  -0.0106868700000000, -0.0009246000000000,  0.0025444800000000 ]  - [  -0.0024671400000000, -0.0002857300000000,  0.0016104700000000 ]  - [   0.0011463500000000,  0.0043787200000000, -0.0036717300000000 ]  - [   0.0297828700000000, -0.0134982500000000, -0.0083306700000000 ]  - [  -0.0044152000000000,  0.0000040700000000,  0.0000897600000000 ]  - [   0.0049921900000000,  0.0002897000000000,  0.0032466900000000 ]  - [  -0.0024397600000000,  0.0000343500000000, -0.0014120800000000 ]  - [   0.0049234300000000, -0.0002412300000000,  0.0021394600000000 ]  - [  -0.0029034700000000,  0.0000487800000000, -0.0004572300000000 ]  - [   0.0003171800000000,  0.0022165200000000,  0.0018555000000000 ]  - [  -0.0017777600000000, -0.0003938100000000, -0.0004299000000000 ]  - [   0.0004449300000000,  0.0026140200000000, -0.0028951000000000 ]  - [  -0.0010637700000000, -0.0028055200000000,  0.0023701400000000 ]  - [  -0.0001313600000000,  0.0000156000000000, -0.0000264400000000 ]  - [   0.0002944500000000, -0.0004307300000000, -0.0003598800000000 ]  - [   0.0028301500000000, -0.0048050800000000,  0.0023807500000000 ]  - [  -0.0020850600000000,  0.0009633500000000, -0.0006867100000000 ]  - [   0.0016700700000000, -0.0015230100000000, -0.0003222800000000 ]  - [  -0.0020107900000000,  0.0005656800000000,  0.0000799900000000 ]  - [   0.0320189100000000, -0.0011904400000000, -0.0093034300000000 ]  - [  -0.0048672800000000,  0.0001091000000000, -0.0002247200000000 ]  - [   0.0021108400000000,  0.0014471600000000, -0.0008233000000000 ]  - [  -0.0019246400000000, -0.0005117800000000, -0.0002046500000000 ]  - [   0.0344635000000000,  0.0170903500000000,  0.0150675000000000 ]  - [  -0.0038720300000000,  0.0002313100000000,  0.0007948300000000 ]  - [   0.0013966500000000, -0.0005990500000000,  0.0021554000000000 ]  - [  -0.0017704400000000,  0.0005514800000000, -0.0011488300000000 ]  - [   0.0021134100000000, -0.0003330900000000, -0.0013275600000000 ]  - [  -0.0022820800000000, -0.0002674800000000,  0.0000664100000000 ]  - [   0.0017198700000000,  0.0006519200000000,  0.0018762800000000 ]  - [  -0.0017842000000000, -0.0005182200000000, -0.0010036300000000 ]- atom:    1  displacement:    [  -0.0099999426639740,  0.0000000000000000, -0.0000338632135494 ]  forces:  - [   0.1181299400000000,  0.0103067100000000, -0.0111989200000000 ]  - [  -0.0016041800000000,  0.0001569400000000,  0.0003292500000000 ]  - [   0.0016697400000000,  0.0007625000000000,  0.0012624000000000 ]  - [  -0.0006327500000000,  0.0000835700000000, -0.0001688000000000 ]  - [  -0.0010651500000000,  0.0011424400000000, -0.0021750300000000 ]  - [  -0.0019877600000000, -0.0008162900000000,  0.0011603800000000 ]  - [  -0.0020036600000000,  0.0002741400000000,  0.0006565000000000 ]  - [  -0.0053495900000000,  0.0028954600000000, -0.0055145200000000 ]  - [  -0.0009853200000000, -0.0016247600000000, -0.0023841200000000 ]  - [  -0.0029170200000000,  0.0016130800000000,  0.0017932400000000 ]  - [  -0.0017991500000000, -0.0008469400000000,  0.0003908800000000 ]  - [  -0.0002906700000000,  0.0007762500000000, -0.0006516400000000 ]  - [   0.0072538600000000, -0.0003309700000000, -0.0000512800000000 ]  - [  -0.0012783900000000, -0.0000680000000000,  0.0002705400000000 ]  - [   0.0019266200000000, -0.0008546100000000,  0.0012586000000000 ]  - [  -0.0006259400000000, -0.0000403900000000, -0.0001090600000000 ]  - [  -0.0152981900000000,  0.0104287000000000,  0.0118656600000000 ]  - [  -0.0048420600000000,  0.0001463100000000, -0.0002750200000000 ]  - [   0.0031507600000000,  0.0004562600000000, -0.0010200600000000 ]  - [  -0.0020439500000000, -0.0000396400000000,  0.0003071900000000 ]  - [   0.0036958300000000, -0.0030276100000000, -0.0040457200000000 ]  - [  -0.0014123800000000, -0.0000749000000000, -0.0006355600000000 ]  - [   0.0010924200000000, -0.0031749500000000,  0.0060543300000000 ]  - [  -0.0014472200000000,  0.0008373700000000, -0.0008741800000000 ]  - [  -0.0169105000000000, -0.0162997000000000, -0.0077410500000000 ]  - [  -0.0029622400000000,  0.0003785000000000, -0.0006949000000000 ]  - [  -0.0005244000000000,  0.0000839700000000,  0.0002691300000000 ]  - [  -0.0010022300000000,  0.0005996300000000, -0.0011200900000000 ]  - [  -0.0000387800000000, -0.0003745100000000,  0.0001761300000000 ]  - [  -0.0000313300000000, -0.0001005500000000,  0.0000311900000000 ]  - [   0.0004990700000000, -0.0000945400000000,  0.0000246800000000 ]  - [   0.0005024600000000,  0.0007425800000000,  0.0006596600000000 ]  - [   0.0010196200000000, -0.0002924600000000,  0.0005680300000000 ]  - [  -0.0016018000000000,  0.0004035800000000, -0.0004126900000000 ]  - [   0.0007545200000000,  0.0005093900000000, -0.0004395400000000 ]  - [  -0.0014341700000000,  0.0004131100000000, -0.0003808400000000 ]  - [   0.0016420700000000, -0.0006315100000000,  0.0012682700000000 ]  - [  -0.0015299100000000, -0.0003910200000000, -0.0004468300000000 ]  - [   0.0054454300000000,  0.0067513100000000,  0.0066011600000000 ]  - [  -0.0019710700000000, -0.0007350600000000, -0.0006288500000000 ]  - [  -0.0034194300000000,  0.0029238200000000, -0.0003973300000000 ]  - [  -0.0034769100000000, -0.0032666300000000,  0.0012133500000000 ]  - [   0.0005050900000000,  0.0000654000000000,  0.0001024600000000 ]  - [   0.0005102600000000, -0.0007785600000000,  0.0003185500000000 ]  - [   0.0024335000000000,  0.0012155000000000, -0.0010215600000000 ]  - [  -0.0025640800000000, -0.0004137800000000,  0.0008201100000000 ]  - [   0.0005020900000000,  0.0001203600000000,  0.0002314300000000 ]  - [  -0.0008713400000000, -0.0002069800000000, -0.0000941300000000 ]  - [  -0.0004145100000000,  0.0002688500000000, -0.0009125700000000 ]  - [   0.0008018200000000, -0.0003585800000000,  0.0012920100000000 ]  - [  -0.0004634900000000,  0.0000744000000000,  0.0002995900000000 ]  - [   0.0018283000000000, -0.0001283800000000, -0.0004231900000000 ]  - [   0.0012990200000000, -0.0046854000000000,  0.0016805900000000 ]  - [  -0.0021748600000000,  0.0005223300000000, -0.0007626100000000 ]  - [   0.0006858900000000,  0.0004654000000000,  0.0013295900000000 ]  - [  -0.0010829300000000, -0.0000547200000000, -0.0005415700000000 ]  - [   0.0046465600000000, -0.0007957400000000,  0.0095164400000000 ]  - [   0.0104646300000000,  0.0009165200000000, -0.0021053100000000 ]  - [   0.0022897800000000,  0.0002880800000000, -0.0011554700000000 ]  - [  -0.0013405000000000, -0.0044032300000000,  0.0041267000000000 ]  - [  -0.0292133700000000,  0.0128663600000000,  0.0074629300000000 ]  - [   0.0045972400000000, -0.0000080100000000, -0.0005295500000000 ]  - [  -0.0048103000000000, -0.0002888700000000, -0.0036769300000000 ]  - [   0.0026255200000000, -0.0000364500000000,  0.0009742900000000 ]  - [  -0.0050970800000000,  0.0002399500000000, -0.0017077100000000 ]  - [   0.0027227000000000, -0.0000474100000000,  0.0008926300000000 ]  - [  -0.0004983200000000, -0.0022169900000000, -0.0014306500000000 ]  - [   0.0015959700000000,  0.0003984700000000,  0.0008722500000000 ]  - [  -0.0002425300000000, -0.0025902400000000,  0.0024343000000000 ]  - [   0.0012405800000000,  0.0028300600000000, -0.0028272100000000 ]  - [   0.0003211800000000, -0.0000158400000000, -0.0004069300000000 ]  - [  -0.0001192200000000,  0.0004326700000000, -0.0000787900000000 ]  - [  -0.0027797600000000,  0.0050145800000000, -0.0023846700000000 ]  - [   0.0020806000000000, -0.0007434000000000,  0.0006860500000000 ]  - [  -0.0016614800000000,  0.0017742400000000,  0.0003487800000000 ]  - [   0.0020040200000000, -0.0003471800000000, -0.0000806200000000 ]  - [  -0.0300658200000000,  0.0006716500000000,  0.0081121800000000 ]  - [   0.0048807200000000, -0.0003381600000000,  0.0002259100000000 ]  - [  -0.0020970800000000, -0.0016906900000000,  0.0008458800000000 ]  - [   0.0019194600000000,  0.0002927000000000,  0.0002043100000000 ]  - [  -0.0351816600000000, -0.0180002700000000, -0.0160031000000000 ]  - [   0.0038651200000000, -0.0000107900000000, -0.0007836800000000 ]  - [  -0.0014072800000000,  0.0008186100000000, -0.0021548200000000 ]  - [   0.0017765000000000, -0.0003313000000000,  0.0011465400000000 ]  - [  -0.0021540100000000,  0.0001379700000000,  0.0012984000000000 ]  - [   0.0022837000000000,  0.0000459800000000, -0.0000625700000000 ]  - [  -0.0017279600000000, -0.0008698200000000, -0.0018756200000000 ]  - [   0.0017911800000000,  0.0003001500000000,  0.0010027500000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0071276000000000, -0.2098882600000000, -0.1256444500000000 ]  - [   0.0005412900000000, -0.0003767300000000, -0.0001668100000000 ]  - [  -0.0000620100000000, -0.0012649900000000,  0.0006133100000000 ]  - [   0.0006185400000000,  0.0001526300000000,  0.0004207400000000 ]  - [   0.0004323900000000, -0.0013607100000000,  0.0005162000000000 ]  - [  -0.0015300000000000, -0.0012857500000000,  0.0006856800000000 ]  - [  -0.0004312500000000, -0.0008550000000000,  0.0000439300000000 ]  - [   0.0021872900000000, -0.0027433500000000,  0.0016609500000000 ]  - [   0.0009179300000000,  0.0010048300000000,  0.0007863900000000 ]  - [  -0.0023248200000000,  0.0012958400000000,  0.0011281600000000 ]  - [   0.0001431300000000,  0.0000863200000000, -0.0004861500000000 ]  - [  -0.0014735100000000, -0.0004719800000000, -0.0010211200000000 ]  - [   0.0004440400000000,  0.0211792500000000, -0.0022703700000000 ]  - [   0.0006287000000000,  0.0000900300000000, -0.0000319000000000 ]  - [  -0.0001547300000000,  0.0002831600000000,  0.0005999200000000 ]  - [   0.0006609700000000, -0.0002487700000000,  0.0004495300000000 ]  - [  -0.0152285500000000,  0.0017688100000000,  0.0072588400000000 ]  - [   0.0026209900000000, -0.0002596900000000,  0.0001217100000000 ]  - [  -0.0007772800000000, -0.0006371000000000, -0.0003417900000000 ]  - [   0.0004845400000000, -0.0001086300000000,  0.0000930100000000 ]  - [   0.0035704900000000,  0.0030480900000000,  0.0095773900000000 ]  - [   0.0004944700000000, -0.0001119600000000,  0.0002712000000000 ]  - [   0.0012987500000000, -0.0015722400000000, -0.0023768100000000 ]  - [   0.0007910100000000, -0.0006054700000000,  0.0001070000000000 ]  - [   0.0124035800000000,  0.0027473000000000,  0.0024326300000000 ]  - [  -0.0017759500000000, -0.0004563800000000, -0.0012708500000000 ]  - [   0.0002075300000000, -0.0003574300000000,  0.0013474400000000 ]  - [  -0.0003183200000000, -0.0004520900000000,  0.0005420300000000 ]  - [   0.0007963700000000,  0.0021127200000000,  0.0006658800000000 ]  - [   0.0010676000000000,  0.0021115900000000,  0.0005716400000000 ]  - [  -0.0000420900000000,  0.0012058700000000,  0.0009180100000000 ]  - [   0.0007959700000000,  0.0012083900000000,  0.0009467900000000 ]  - [  -0.0009908200000000,  0.0028911000000000, -0.0009295500000000 ]  - [  -0.0002988800000000,  0.0007028500000000, -0.0004126500000000 ]  - [  -0.0001685000000000,  0.0051334400000000, -0.0029428200000000 ]  - [  -0.0002919100000000,  0.0005840300000000, -0.0003519100000000 ]  - [  -0.0000526300000000, -0.0004414100000000, -0.0039271800000000 ]  - [  -0.0003126400000000, -0.0005686000000000, -0.0003623300000000 ]  - [  -0.0074805300000000,  0.0143668800000000,  0.0197060400000000 ]  - [   0.0000304900000000, -0.0002726600000000, -0.0001423500000000 ]  - [  -0.0025576800000000,  0.0004448600000000, -0.0002933200000000 ]  - [   0.0036447300000000,  0.0004444500000000, -0.0003249300000000 ]  - 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