# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6d577156-b53e-4917-8bca-eae7b7ed8cbd/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 Na2PdF4 / P2_1/c (14) / materials id 3622](https://mdr.nims.go.jp/datasets/c33e6fd5-a071-489b-b35e-1aee0ced3809)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   3,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.422277470000000,     0.000000000000000,     0.003911260000000 ] # a  - [     0.000000000000000,     5.583394300000000,     0.000000000000000 ] # b  - [    -0.895224810000000,     0.000000000000000,    10.005842579999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.212281410000000,  0.322526640000000,  0.660642800000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.787718590000000,  0.822526640000000,  0.839357200000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.787718590000000,  0.677473360000000,  0.339357200000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.212281410000000,  0.177473360000000,  0.160642800000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.792155640000000,  0.194450160000000,  0.425502990000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.207844360000000,  0.694450160000000,  0.074497010000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.792155640000000,  0.305549840000000,  0.925502990000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.207844360000000,  0.805549840000000,  0.574497010000000 ]    mass: 18.998403  - symbol: Na # 9    coordinates: [  0.282375260000000,  0.955184100000000,  0.348741340000000 ]    mass: 22.989769  - symbol: Na # 10    coordinates: [  0.717624740000000,  0.455184100000000,  0.151258660000000 ]    mass: 22.989769  - symbol: Na # 11    coordinates: [  0.717624740000000,  0.044815900000000,  0.651258660000000 ]    mass: 22.989769  - symbol: Na # 12    coordinates: [  0.282375260000000,  0.544815900000000,  0.848741340000000 ]    mass: 22.989769  - symbol: Pd # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000  - symbol: Pd # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000  reciprocal_lattice: # without 2pi  - [     0.292173199079478,     0.000000000000000,     0.026140796693707 ] # a*  - [     0.000000000000000,     0.179102521919328,     0.000000000000000 ] # b*  - [    -0.000114209806670,     0.000000000000000,     0.099931389940728 ] # c*unit_cell:  lattice:  - [     3.422277470000000,     0.000000000000000,     0.003911260000000 ] # a  - [     0.000000000000000,     5.583394300000000,     0.000000000000000 ] # b  - [    -0.895224810000000,     0.000000000000000,    10.005842579999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.212281410000000,  0.322526640000000,  0.660642800000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.787718590000000,  0.822526640000000,  0.839357200000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.787718590000000,  0.677473360000000,  0.339357200000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.212281410000000,  0.177473360000000,  0.160642800000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.792155640000000,  0.194450160000000,  0.425502990000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.207844360000000,  0.694450160000000,  0.074497010000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.792155640000000,  0.305549840000000,  0.925502990000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.207844360000000,  0.805549840000000,  0.574497010000000 ]    mass: 18.998403    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.282375260000000,  0.955184100000000,  0.348741340000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.717624740000000,  0.455184100000000,  0.151258660000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 11    coordinates: [  0.717624740000000,  0.044815900000000,  0.651258660000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 12    coordinates: [  0.282375260000000,  0.544815900000000,  0.848741340000000 ]    mass: 22.989769    reduced_to: 12  - symbol: Pd # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 13  - symbol: Pd # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 14supercell:  lattice:  - [    10.266832409999999,     0.000000000000000,     0.011733780000000 ] # a  - [     0.000000000000000,    11.166788600000000,     0.000000000000000 ] # b  - [    -0.895224810000000,     0.000000000000000,    10.005842579999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.070760470000000,  0.161263320000000,  0.660642800000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.404093803333333,  0.161263320000000,  0.660642800000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.737427136666667,  0.161263320000000,  0.660642800000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.070760470000000,  0.661263320000000,  0.660642800000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.404093803333333,  0.661263320000000,  0.660642800000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.737427136666667,  0.661263320000000,  0.660642800000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.262572863333333,  0.411263320000000,  0.839357200000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.595906196666667,  0.411263320000000,  0.839357200000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 9    coordinates: [  0.929239530000000,  0.411263320000000,  0.839357200000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 10    coordinates: [  0.262572863333333,  0.911263320000000,  0.839357200000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 11    coordinates: [  0.595906196666667,  0.911263320000000,  0.839357200000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 12    coordinates: [  0.929239530000000,  0.911263320000000,  0.839357200000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 13    coordinates: [  0.262572863333333,  0.338736680000000,  0.339357200000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.595906196666667,  0.338736680000000,  0.339357200000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.929239530000000,  0.338736680000000,  0.339357200000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 16    coordinates: [  0.262572863333333,  0.838736680000000,  0.339357200000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.595906196666667,  0.838736680000000,  0.339357200000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 18    coordinates: [  0.929239530000000,  0.838736680000000,  0.339357200000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 19    coordinates: [  0.070760470000000,  0.088736680000000,  0.160642800000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.404093803333333,  0.088736680000000,  0.160642800000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.737427136666667,  0.088736680000000,  0.160642800000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 22    coordinates: [  0.070760470000000,  0.588736680000000,  0.160642800000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 23    coordinates: [  0.404093803333333,  0.588736680000000,  0.160642800000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 24    coordinates: [  0.737427136666667,  0.588736680000000,  0.160642800000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 25    coordinates: [  0.264051880000000,  0.097225080000000,  0.425502990000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.597385213333333,  0.097225080000000,  0.425502990000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.930718546666667,  0.097225080000000,  0.425502990000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.264051880000000,  0.597225080000000,  0.425502990000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.597385213333333,  0.597225080000000,  0.425502990000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 30    coordinates: [  0.930718546666667,  0.597225080000000,  0.425502990000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 31    coordinates: [  0.069281453333333,  0.347225080000000,  0.074497010000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.402614786666667,  0.347225080000000,  0.074497010000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 33    coordinates: [  0.735948120000000,  0.347225080000000,  0.074497010000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 34    coordinates: [  0.069281453333333,  0.847225080000000,  0.074497010000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 35    coordinates: [  0.402614786666667,  0.847225080000000,  0.074497010000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 36    coordinates: [  0.735948120000000,  0.847225080000000,  0.074497010000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 37    coordinates: [  0.264051880000000,  0.152774920000000,  0.925502990000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.597385213333333,  0.152774920000000,  0.925502990000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.930718546666667,  0.152774920000000,  0.925502990000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.264051880000000,  0.652774920000000,  0.925502990000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 41    coordinates: [  0.597385213333333,  0.652774920000000,  0.925502990000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 42    coordinates: [  0.930718546666667,  0.652774920000000,  0.925502990000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 43    coordinates: [  0.069281453333333,  0.402774920000000,  0.574497010000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.402614786666667,  0.402774920000000,  0.574497010000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.735948120000000,  0.402774920000000,  0.574497010000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 46    coordinates: [  0.069281453333333,  0.902774920000000,  0.574497010000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 47    coordinates: [  0.402614786666667,  0.902774920000000,  0.574497010000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 48    coordinates: [  0.735948120000000,  0.902774920000000,  0.574497010000000 ]    mass: 18.998403    reduced_to: 43  - symbol: Na # 49    coordinates: [  0.094125086666667,  0.477592050000000,  0.348741340000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.427458420000000,  0.477592050000000,  0.348741340000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 51    coordinates: [  0.760791753333333,  0.477592050000000,  0.348741340000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 52    coordinates: [  0.094125086666667,  0.977592050000000,  0.348741340000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 53    coordinates: [  0.427458420000000,  0.977592050000000,  0.348741340000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 54    coordinates: [  0.760791753333333,  0.977592050000000,  0.348741340000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 55    coordinates: [  0.239208246666667,  0.227592050000000,  0.151258660000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 56    coordinates: [  0.572541580000000,  0.227592050000000,  0.151258660000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 57    coordinates: [  0.905874913333333,  0.227592050000000,  0.151258660000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 58    coordinates: [  0.239208246666667,  0.727592050000000,  0.151258660000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 59    coordinates: [  0.572541580000000,  0.727592050000000,  0.151258660000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 60    coordinates: [  0.905874913333333,  0.727592050000000,  0.151258660000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 61    coordinates: [  0.239208246666667,  0.022407950000000,  0.651258660000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 62    coordinates: [  0.572541580000000,  0.022407950000000,  0.651258660000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 63    coordinates: [  0.905874913333333,  0.022407950000000,  0.651258660000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 64    coordinates: [  0.239208246666667,  0.522407950000000,  0.651258660000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 65    coordinates: [  0.572541580000000,  0.522407950000000,  0.651258660000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 66    coordinates: [  0.905874913333333,  0.522407950000000,  0.651258660000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 67    coordinates: [  0.094125086666667,  0.272407950000000,  0.848741340000000 ]    mass: 22.989769    reduced_to: 67  - symbol: Na # 68    coordinates: [  0.427458420000000,  0.272407950000000,  0.848741340000000 ]    mass: 22.989769    reduced_to: 67  - symbol: Na # 69    coordinates: [  0.760791753333333,  0.272407950000000,  0.848741340000000 ]    mass: 22.989769    reduced_to: 67  - symbol: Na # 70    coordinates: [  0.094125086666667,  0.772407950000000,  0.848741340000000 ]    mass: 22.989769    reduced_to: 67  - symbol: Na # 71    coordinates: [  0.427458420000000,  0.772407950000000,  0.848741340000000 ]    mass: 22.989769    reduced_to: 67  - symbol: Na # 72    coordinates: [  0.760791753333333,  0.772407950000000,  0.848741340000000 ]    mass: 22.989769    reduced_to: 67  - symbol: Pd # 73    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 73  - symbol: Pd # 74    coordinates: [  0.333333333333333,  0.250000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 73  - symbol: Pd # 75    coordinates: [  0.666666666666667,  0.250000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 73  - symbol: Pd # 76    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 73  - symbol: Pd # 77    coordinates: [  0.333333333333333,  0.750000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 73  - symbol: Pd # 78    coordinates: [  0.666666666666667,  0.750000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 73  - symbol: Pd # 79    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 79  - symbol: Pd # 80    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 79  - symbol: Pd # 81    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 79  - symbol: Pd # 82    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 79  - symbol: Pd # 83    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 79  - symbol: Pd # 84    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 79born_effective_charge:- # 1 (F)  - [ -0.706468930000000,  0.105884690000000, -0.201687220000000 ]  - [  0.140983720000000, -0.842487370000000,  0.420297450000000 ]  - [ -0.199611360000000,  0.370749660000000, -1.201610270000000 ]- # 2 (F)  - [ -0.706468930000000, -0.105884690000000, -0.201687220000000 ]  - [ -0.140983720000000, -0.842487370000000, -0.420297450000000 ]  - [ -0.199611360000000, -0.370749660000000, -1.201610270000000 ]- # 3 (F)  - [ -0.706468930000000,  0.105884690000000, -0.201687220000000 ]  - [  0.140983720000000, -0.842487370000000,  0.420297450000000 ]  - [ -0.199611360000000,  0.370749660000000, -1.201610270000000 ]- # 4 (F)  - [ -0.706468930000000, -0.105884690000000, -0.201687220000000 ]  - [ -0.140983720000000, -0.842487370000000, -0.420297450000000 ]  - [ -0.199611360000000, -0.370749660000000, -1.201610270000000 ]- # 5 (F)  - [ -0.755760010000000, -0.254222850000000, -0.106357620000000 ]  - [ -0.270891490000000, -1.371796020000000, -0.343697240000000 ]  - [ -0.096976160000000, -0.318400970000000, -0.687260600000000 ]- # 6 (F)  - [ -0.755760010000000,  0.254222850000000, -0.106357620000000 ]  - [  0.270891490000000, -1.371796020000000,  0.343697240000000 ]  - [ -0.096976160000000,  0.318400970000000, -0.687260600000000 ]- # 7 (F)  - [ -0.755760010000000,  0.254222850000000, -0.106357620000000 ]  - [  0.270891490000000, -1.371796020000000,  0.343697240000000 ]  - [ -0.096976160000000,  0.318400970000000, -0.687260600000000 ]- # 8 (F)  - [ -0.755760010000000, -0.254222850000000, -0.106357620000000 ]  - [ -0.270891490000000, -1.371796020000000, -0.343697240000000 ]  - [ -0.096976160000000, -0.318400970000000, -0.687260600000000 ]- # 9 (Na)  - [  1.045426720000000, -0.007743920000000, -0.016361380000000 ]  - [  0.013518990000000,  1.203475570000000, -0.008686570000000 ]  - [  0.001124990000000, -0.118300240000000,  1.127207910000000 ]- # 10 (Na)  - [  1.045426720000000,  0.007743920000000, -0.016361380000000 ]  - [ -0.013518990000000,  1.203475570000000,  0.008686570000000 ]  - [  0.001124990000000,  0.118300240000000,  1.127207910000000 ]- # 11 (Na)  - [  1.045426720000000, -0.007743920000000, -0.016361380000000 ]  - [  0.013518990000000,  1.203475570000000, -0.008686570000000 ]  - [  0.001124990000000, -0.118300240000000,  1.127207910000000 ]- # 12 (Na)  - [  1.045426720000000,  0.007743920000000, -0.016361380000000 ]  - [ -0.013518990000000,  1.203475570000000,  0.008686570000000 ]  - [  0.001124990000000,  0.118300240000000,  1.127207910000000 ]- # 13 (Pd)  - [  0.833604440000000,  0.242605840000000,  0.648812450000000 ]  - [  0.218493430000000,  2.021615650000000, -0.148756520000000 ]  - [  0.590925050000000, -0.113555430000000,  1.523325910000000 ]- # 14 (Pd)  - [  0.833604440000000, -0.242605840000000,  0.648812450000000 ]  - [ -0.218493430000000,  2.021615650000000,  0.148756520000000 ]  - [  0.590925050000000,  0.113555430000000,  1.523325910000000 ]dielectric_constant:  - [  2.397386510000000,  0.000000000000000,  0.119373910000000 ]  - [  0.000000000000000,  2.574364590000000,  0.000000000000000 ]  - [  0.119374510000000,  0.000000000000000,  2.422718750000000 ]displacements:- atom:    1  displacement:    [   0.0099999934691078,  0.0000000000000000,  0.0000114288145245 ]  forces:  - [  -0.0390988900000000,  0.0129508500000000, -0.0303354100000000 ]  - [   0.0022629100000000,  0.0000649900000000, -0.0000337200000000 ]  - [   0.0022599900000000, -0.0007388600000000,  0.0010924000000000 ]  - [   0.0002889100000000, -0.0005131400000000,  0.0004450200000000 ]  - [   0.0004266900000000, -0.0003717600000000,  0.0005251200000000 ]  - [   0.0004540700000000, -0.0004262700000000,  0.0004962200000000 ]  - [  -0.0002850800000000,  0.0004059200000000,  0.0000654900000000 ]  - [  -0.0000769400000000, -0.0003021600000000, -0.0004213600000000 ]  - [  -0.0005799900000000, -0.0007706400000000, -0.0009741800000000 ]  - [  -0.0002840600000000, -0.0009426800000000,  0.0001723700000000 ]  - [  -0.0000771800000000, -0.0003179500000000, -0.0004039400000000 ]  - [  -0.0005799000000000, -0.0000195800000000, -0.0009675700000000 ]  - [  -0.0009477500000000,  0.0008994800000000, -0.0012470600000000 ]  - [   0.0001609500000000,  0.0001616200000000, -0.0001166500000000 ]  - [  -0.0072865000000000, -0.0014761000000000,  0.0028193700000000 ]  - [  -0.0004536800000000,  0.0002208300000000, -0.0005452200000000 ]  - [  -0.0001702500000000,  0.0003267800000000, -0.0003765200000000 ]  - [  -0.0005191400000000,  0.0005621400000000, -0.0005252200000000 ]  - [   0.0000288800000000,  0.0003959300000000,  0.0005166800000000 ]  - [   0.0005907300000000,  0.0004413600000000,  0.0006852100000000 ]  - [   0.0006183700000000,  0.0005496400000000,  0.0007955200000000 ]  - [   0.0002448600000000,  0.0002275000000000,  0.0004660600000000 ]  - [   0.0004474000000000,  0.0004072200000000,  0.0006323400000000 ]  - [   0.0004739200000000,  0.0003205200000000,  0.0006037000000000 ]  - [   0.0002055000000000,  0.0003738500000000, -0.0012539100000000 ]  - [   0.0006033300000000,  0.0006403600000000,  0.0002142700000000 ]  - [   0.0008871300000000,  0.0013272800000000,  0.0028632200000000 ]  - [  -0.0002416100000000,  0.0001479100000000, -0.0000269900000000 ]  - [   0.0001530700000000,  0.0003635600000000,  0.0000881300000000 ]  - [  -0.0001134200000000, -0.0002313100000000, -0.0000675200000000 ]  - [  -0.0003657200000000,  0.0003636800000000,  0.0001500100000000 ]  - [   0.0001766900000000,  0.0004619800000000,  0.0000403800000000 ]  - [   0.0002646000000000,  0.0001081000000000,  0.0001181700000000 ]  - [  -0.0002517300000000,  0.0005057500000000, -0.0001253300000000 ]  - [   0.0002748300000000, -0.0001303600000000,  0.0001522700000000 ]  - [   0.0001043700000000,  0.0002560900000000, -0.0000257400000000 ]  - [   0.0006858200000000, -0.0010302400000000,  0.0022295200000000 ]  - [   0.0003577700000000, -0.0003804300000000,  0.0001090600000000 ]  - [   0.0000230100000000,  0.0002998700000000, -0.0017851000000000 ]  - [  -0.0001406600000000, -0.0002991000000000,  0.0000495500000000 ]  - [   0.0001041300000000, -0.0004347800000000,  0.0000831400000000 ]  - [  -0.0000155700000000, -0.0003558700000000,  0.0000612800000000 ]  - [  -0.0021902500000000, -0.0021963200000000, -0.0032142000000000 ]  - [   0.0005113300000000,  0.0004848500000000,  0.0001163000000000 ]  - [   0.0004705700000000, -0.0005025700000000, -0.0001023600000000 ]  - [  -0.0012271700000000, -0.0010874600000000, -0.0004857300000000 ]  - [   0.0003972100000000, -0.0009759000000000, -0.0003308000000000 ]  - [   0.0004618700000000,  0.0002992500000000,  0.0001336200000000 ]  - [   0.0005902800000000,  0.0010943100000000, -0.0002387600000000 ]  - [  -0.0005122600000000,  0.0005335100000000, -0.0000632900000000 ]  - [  -0.0006422800000000,  0.0012117400000000, -0.0002941200000000 ]  - [   0.0007053400000000,  0.0006675100000000,  0.0001889800000000 ]  - [  -0.0006764200000000,  0.0009629800000000, -0.0000805200000000 ]  - [  -0.0005512800000000,  0.0003649800000000, -0.0004713500000000 ]  - [   0.0005644400000000,  0.0005818600000000,  0.0000939600000000 ]  - [  -0.0001905100000000,  0.0006358500000000,  0.0000355000000000 ]  - [   0.0001592700000000,  0.0005059900000000, -0.0003835600000000 ]  - [   0.0003692800000000,  0.0008331600000000,  0.0001412600000000 ]  - [   0.0000049600000000,  0.0007856000000000,  0.0001108500000000 ]  - [   0.0001653100000000,  0.0007831000000000,  0.0001308200000000 ]  - [   0.0055258400000000, -0.0038308600000000,  0.0002240100000000 ]  - [  -0.0007760300000000, -0.0006898500000000,  0.0002243200000000 ]  - [   0.0083507200000000,  0.0049433600000000,  0.0007061000000000 ]  - [   0.0006607400000000, -0.0009263800000000,  0.0003293300000000 ]  - [  -0.0002055200000000, -0.0007320300000000,  0.0001835500000000 ]  - [   0.0000641700000000, -0.0002655000000000,  0.0003431800000000 ]  - [   0.0017129400000000, -0.0012544300000000, -0.0005228100000000 ]  - [  -0.0012297600000000, -0.0012557600000000, -0.0008253700000000 ]  - [  -0.0008909900000000, -0.0003897200000000,  0.0003725100000000 ]  - [   0.0002241800000000, -0.0005676100000000, -0.0001995200000000 ]  - [  -0.0004710500000000, -0.0005213100000000, -0.0002025200000000 ]  - [  -0.0002849800000000, -0.0007818300000000, -0.0001010600000000 ]  - [   0.0284437900000000, -0.0126551600000000,  0.0288701700000000 ]  - [   0.0006247800000000, -0.0013260600000000,  0.0008647800000000 ]  - [  -0.0006072300000000,  0.0002273800000000, -0.0010571600000000 ]  - [   0.0002526400000000,  0.0005171200000000,  0.0003333700000000 ]  - [   0.0000826400000000,  0.0004785600000000,  0.0001648800000000 ]  - [  -0.0001367200000000, -0.0002448400000000, -0.0002445700000000 ]  - [   0.0005230600000000, -0.0006398700000000,  0.0005537600000000 ]  - [  -0.0005788100000000,  0.0009129000000000, -0.0008595300000000 ]  - [  -0.0001862400000000, -0.0000572700000000, -0.0003008000000000 ]  - [   0.0001667800000000,  0.0001589900000000,  0.0002234600000000 ]  - [  -0.0001515400000000, -0.0002974800000000, -0.0003725700000000 ]  - [  -0.0001329600000000,  0.0001732300000000, -0.0002371800000000 ]- atom:    1  displacement:    [  -0.0099999934691078,  0.0000000000000000, -0.0000114288145245 ]  forces:  - [   0.0396719800000000, -0.0131030700000000,  0.0317287200000000 ]  - [  -0.0015259300000000, -0.0007748100000000,  0.0010211000000000 ]  - [  -0.0015204000000000,  0.0000172300000000, -0.0001147100000000 ]  - [   0.0005300000000000, -0.0001833400000000,  0.0005365800000000 ]  - [   0.0002797900000000, -0.0003389700000000,  0.0004640600000000 ]  - [   0.0003063300000000, -0.0003024600000000,  0.0004912200000000 ]  - [  -0.0004743800000000, -0.0011339900000000, -0.0010496800000000 ]  - [  -0.0006245700000000, -0.0004103600000000, -0.0005644600000000 ]  - [  -0.0002357900000000,  0.0000715700000000, -0.0000106700000000 ]  - [  -0.0004730800000000,  0.0002085200000000, -0.0011535400000000 ]  - [  -0.0006247300000000, -0.0003959800000000, -0.0005818900000000 ]  - [  -0.0002357300000000, -0.0006769500000000, -0.0000143600000000 ]  - [   0.0001832500000000, -0.0001644300000000,  0.0002493300000000 ]  - [  -0.0008595700000000,  0.0005510100000000, -0.0008734800000000 ]  - [   0.0065165300000000,  0.0022306800000000, -0.0039000000000000 ]  - [  -0.0003042500000000,  0.0005065000000000, -0.0004431400000000 ]  - [  -0.0005317200000000,  0.0003846100000000, -0.0006120900000000 ]  - [  -0.0002985400000000,  0.0001357600000000, -0.0004561900000000 ]  - [   0.0007883600000000,  0.0003030800000000,  0.0004660700000000 ]  - [   0.0001165700000000,  0.0002724400000000,  0.0003020100000000 ]  - [   0.0001436600000000,  0.0001831900000000,  0.0001934500000000 ]  - [   0.0005736800000000,  0.0004705900000000,  0.0005150500000000 ]  - [   0.0002601200000000,  0.0003077600000000,  0.0003563800000000 ]  - [   0.0002858900000000,  0.0004105500000000,  0.0003827500000000 ]  - [  -0.0002561300000000,  0.0001916600000000,  0.0013361900000000 ]  - [  -0.0006812200000000, -0.0000140600000000, -0.0001375000000000 ]  - [  -0.0008866500000000, -0.0006841700000000, -0.0027663500000000 ]  - [   0.0001828400000000,  0.0004256400000000,  0.0001333400000000 ]  - [  -0.0002347100000000,  0.0002618400000000, -0.0000106000000000 ]  - [   0.0000972400000000,  0.0008333200000000,  0.0001901900000000 ]  - [   0.0003839000000000,  0.0002410500000000, -0.0002722800000000 ]  - [  -0.0000894400000000,  0.0001648000000000, -0.0001170700000000 ]  - [  -0.0002042100000000,  0.0004665400000000, -0.0002232900000000 ]  - [   0.0002706400000000,  0.0000999700000000,  0.0000046300000000 ]  - [  -0.0001869600000000,  0.0007544100000000, -0.0002277700000000 ]  - [  -0.0000440400000000,  0.0003185200000000, -0.0000795100000000 ]  - [  -0.0007401500000000,  0.0004523900000000, -0.0021055400000000 ]  - [  -0.0004387400000000, -0.0002464000000000, -0.0000293800000000 ]  - [  -0.0000368400000000, -0.0009052400000000,  0.0019122300000000 ]  - [   0.0000829300000000, -0.0002742200000000,  0.0000556800000000 ]  - [  -0.0001858700000000, -0.0001922400000000, -0.0000051500000000 ]  - [  -0.0000018700000000, -0.0002499000000000,  0.0000595400000000 ]  - [   0.0021808400000000,  0.0015616300000000,  0.0030959500000000 ]  - [  -0.0004203000000000, -0.0010988800000000, -0.0001920500000000 ]  - [  -0.0004052700000000, -0.0000692700000000, -0.0000038100000000 ]  - [   0.0012444000000000,  0.0005008000000000,  0.0003692500000000 ]  - [  -0.0003098600000000,  0.0003431000000000,  0.0002495500000000 ]  - [  -0.0004027900000000, -0.0008746400000000, -0.0002424700000000 ]  - [  -0.0009137100000000,  0.0003831100000000, -0.0000857800000000 ]  - [   0.0000727000000000,  0.0009174400000000, -0.0002818200000000 ]  - [   0.0003305500000000,  0.0002581300000000, -0.0000343600000000 ]  - [  -0.0010254900000000,  0.0008031100000000, -0.0005097000000000 ]  - [   0.0002353500000000,  0.0004940900000000, -0.0002648500000000 ]  - [   0.0002383100000000,  0.0010989100000000,  0.0001427100000000 ]  - [  -0.0002512000000000,  0.0008841500000000,  0.0002342200000000 ]  - [   0.0006279200000000,  0.0008177800000000,  0.0003107600000000 ]  - [   0.0001721700000000,  0.0009652200000000,  0.0006967600000000 ]  - [  -0.0000583000000000,  0.0006355000000000,  0.0001856700000000 ]  - [   0.0004343400000000,  0.0006698600000000,  0.0002357800000000 ]  - [   0.0001663700000000,  0.0006899600000000,  0.0001875200000000 ]  - [  -0.0049497200000000,  0.0020875000000000,  0.0000881200000000 ]  - [   0.0012111900000000, -0.0007597000000000,  0.0001228100000000 ]  - [  -0.0083344100000000, -0.0067801800000000, -0.0004099500000000 ]  - [  -0.0003431500000000, -0.0005405900000000, -0.0000007800000000 ]  - [   0.0006427000000000, -0.0007226300000000,  0.0001628200000000 ]  - [   0.0002634300000000, -0.0012005400000000, -0.0000213500000000 ]  - [  -0.0020376000000000, -0.0002623400000000,  0.0001436900000000 ]  - [   0.0007854900000000, -0.0002040200000000,  0.0004695000000000 ]  - [   0.0005846700000000, -0.0010806000000000, -0.0007041600000000 ]  - [  -0.0005517300000000, -0.0009031500000000, -0.0001185600000000 ]  - [   0.0000325400000000, -0.0009308400000000, -0.0001448200000000 ]  - [  -0.0000233900000000, -0.0006840700000000, -0.0002261200000000 ]  - [  -0.0283165600000000,  0.0127026800000000, -0.0290523200000000 ]  - [  -0.0007195300000000,  0.0013192100000000, -0.0008167400000000 ]  - [   0.0006969900000000, -0.0002454100000000,  0.0010315600000000 ]  - [  -0.0002536300000000, -0.0005178900000000, -0.0003345000000000 ]  - [  -0.0001706800000000, -0.0004649400000000, -0.0001320500000000 ]  - [   0.0002283000000000,  0.0002373700000000,  0.0002130100000000 ]  - [  -0.0005213800000000,  0.0006386900000000, -0.0005501900000000 ]  - [   0.0004858000000000, -0.0009155500000000,  0.0008861300000000 ]  - [   0.0002767700000000,  0.0000675500000000,  0.0002663100000000 ]  - [  -0.0001652400000000, -0.0001563100000000, -0.0002217100000000 ]  - [   0.0000605200000000,  0.0002877600000000,  0.0004023000000000 ]  - [   0.0002244000000000, -0.0001650400000000,  0.0002038500000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0136705200000000, -0.0672732200000000,  0.0371330800000000 ]  - [  -0.0000273300000000, -0.0013803900000000,  0.0012413000000000 ]  - [   0.0008023200000000, -0.0013893000000000,  0.0011913600000000 ]  - [   0.0002457000000000,  0.0005839500000000,  0.0001359300000000 ]  - [   0.0002917300000000, -0.0000305600000000,  0.0003426300000000 ]  - [   0.0003617700000000, -0.0000389600000000,  0.0003761100000000 ]  - [   0.0001972300000000,  0.0001163600000000,  0.0002697400000000 ]  - [  -0.0003905300000000, -0.0003754600000000, -0.0004495500000000 ]  - [  -0.0007402300000000,  0.0002471700000000,  0.0003559900000000 ]  - [  -0.0011430300000000,  0.0001155500000000, -0.0017158500000000 ]  - [  -0.0004059100000000, -0.0003748400000000, -0.0006212800000000 ]  - [   0.0000102800000000,  0.0002454200000000, -0.0018354700000000 ]  - [   0.0001545800000000,  0.0003228700000000, -0.0005781900000000 ]  - [  -0.0005464500000000,  0.0003627100000000, -0.0005373600000000 ]  - [  -0.0022850200000000, -0.0030595200000000, -0.0067058300000000 ]  - [  -0.0005210400000000,  0.0005018800000000, -0.0004695600000000 ]  - [  -0.0003811000000000,  0.0003491000000000, -0.0004796000000000 ]  - [  -0.0001983700000000,  0.0001026300000000, -0.0001773400000000 ]  - [   0.0003639900000000, -0.0002791000000000, -0.0002114900000000 ]  - [   0.0001705300000000,  0.0000077600000000,  0.0000744000000000 ]  - [   0.0002949900000000,  0.0000159600000000,  0.0001269400000000 ]  - [   0.0005310000000000,  0.0007630600000000,  0.0006081800000000 ]  - [   0.0003986200000000,  0.0006100100000000,  0.0006638400000000 ]  - [   0.0003288300000000,  0.0006178600000000,  0.0004876700000000 ]  - [  -0.0008048700000000, -0.0011121600000000,  0.0006755600000000 ]  - [  -0.0002362900000000, -0.0002343700000000, -0.0000809800000000 ]  - [   0.0001802700000000, -0.0078203300000000,  0.0035258400000000 ]  - [   0.0002025100000000,  0.0009894200000000,  0.0001982400000000 ]  - [  -0.0000155400000000,  0.0007870700000000,  0.0001716900000000 ]  - [   0.0004178700000000,  0.0021458600000000,  0.0005427400000000 ]  - [   0.0001152000000000,  0.0003086500000000, -0.0002924600000000 ]  - [   0.0000518800000000,  0.0001396900000000, -0.0000946400000000 ]  - [  -0.0002378000000000,  0.0003704400000000, -0.0004368500000000 ]  - [  -0.0000346500000000,  0.0006650400000000, -0.0002627100000000 ]  - [  -0.0001025700000000,  0.0006371500000000, -0.0001875100000000 ]  - [   0.0001277700000000,  0.0003847600000000, -0.0000930600000000 ]  - [  -0.0004797300000000, -0.0009872400000000, -0.0007724400000000 ]  - [  -0.0000705400000000, -0.0005685600000000,  0.0000696000000000 ]  - [   0.0004334700000000, -0.0012927700000000, -0.0005851400000000 ]  - [  -0.0001122400000000,  0.0002107600000000, -0.0000929000000000 ]  - [  -0.0001231600000000,  0.0000334900000000, -0.0000725200000000 ]  - [  -0.0001110800000000,  0.0003241300000000, -0.0001316900000000 ]  - [  -0.0001490900000000,  0.0036435300000000, -0.0025772800000000 ]  - [   0.0001715000000000, -0.0002845400000000, -0.0000669000000000 ]  - [  -0.0006038800000000, -0.0001876700000000, -0.0000094900000000 ]  - [   0.0010772100000000,  0.0058681300000000,  0.0028015300000000 ]  - [  -0.0003120600000000,  0.0001409000000000,  0.0002927900000000 ]  - [   0.0005732700000000,  0.0001668600000000,  0.0003476300000000 ]  - [  -0.0008701900000000, -0.0005061000000000,  0.0002838200000000 ]  - [  -0.0002561900000000,  0.0004310600000000, -0.0001598000000000 ]  - [   0.0005502700000000, -0.0002132500000000, -0.0001582300000000 ]  - [  -0.0003812900000000,  0.0010518300000000, -0.0011264800000000 ]  - [  -0.0000216500000000,  0.0009038200000000, -0.0001522700000000 ]  - [  -0.0000640800000000,  0.0011813700000000, -0.0001678900000000 ]  - [  -0.0000600400000000,  0.0012692300000000,  0.0004825300000000 ]  - [   0.0004061500000000,  0.0010550500000000,  0.0003974100000000 ]  - [   0.0001578700000000,  0.0017258300000000,  0.0012512800000000 ]  - [   0.0001604200000000,  0.0003322400000000,  0.0001726500000000 ]  - [   0.0002794000000000,  0.0004523700000000,  0.0001675900000000 ]  - [   0.0001036300000000,  0.0002971900000000,  0.0001148700000000 ]  - [  -0.0016149900000000,  0.0031631600000000, -0.0000488900000000 ]  - [   0.0002958300000000, -0.0004146900000000,  0.0000171300000000 ]  - [   0.0036237900000000,  0.0051251300000000, -0.0003287700000000 ]  - [  -0.0004257200000000, -0.0017064200000000,  0.0000383700000000 ]  - 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