# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/079fdb47-9659-4d2b-a855-5f3a8a32a086/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 MgTe2 / Pa-3 (205) / materials id 2604](https://mdr.nims.go.jp/datasets/dcb7e06d-6f0f-4d24-bc14-38a6e91a4fc3)

## 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: "Pa-3"  number: 205  Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.002684270000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.002684270000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.002684270000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Mg # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Te # 5    coordinates: [  0.385912530000000,  0.385912530000000,  0.385912530000000 ]    mass: 127.600000  - symbol: Te # 6    coordinates: [  0.114087470000000,  0.614087470000000,  0.885912530000000 ]    mass: 127.600000  - symbol: Te # 7    coordinates: [  0.885912530000000,  0.114087470000000,  0.614087470000000 ]    mass: 127.600000  - symbol: Te # 8    coordinates: [  0.614087470000000,  0.885912530000000,  0.114087470000000 ]    mass: 127.600000  - symbol: Te # 9    coordinates: [  0.614087470000000,  0.614087470000000,  0.614087470000000 ]    mass: 127.600000  - symbol: Te # 10    coordinates: [  0.885912530000000,  0.385912530000000,  0.114087470000000 ]    mass: 127.600000  - symbol: Te # 11    coordinates: [  0.114087470000000,  0.885912530000000,  0.385912530000000 ]    mass: 127.600000  - symbol: Te # 12    coordinates: [  0.385912530000000,  0.114087470000000,  0.885912530000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [     0.142802382835404,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.142802382835404,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.142802382835404 ] # c*unit_cell:  lattice:  - [     7.002684270000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.002684270000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.002684270000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Te # 5    coordinates: [  0.385912530000000,  0.385912530000000,  0.385912530000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 6    coordinates: [  0.114087470000000,  0.614087470000000,  0.885912530000000 ]    mass: 127.600000    reduced_to: 6  - symbol: Te # 7    coordinates: [  0.885912530000000,  0.114087470000000,  0.614087470000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 8    coordinates: [  0.614087470000000,  0.885912530000000,  0.114087470000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 9    coordinates: [  0.614087470000000,  0.614087470000000,  0.614087470000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 10    coordinates: [  0.885912530000000,  0.385912530000000,  0.114087470000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 11    coordinates: [  0.114087470000000,  0.885912530000000,  0.385912530000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 12    coordinates: [  0.385912530000000,  0.114087470000000,  0.885912530000000 ]    mass: 127.600000    reduced_to: 12supercell:  lattice:  - [    14.005368539999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.005368539999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.005368539999999 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 13    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 14    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 15    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 16    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 18    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 19    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 21    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 22    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 25    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 26    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 27    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 28    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 29    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 30    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 31    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 32    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Te # 33    coordinates: [  0.192956265000000,  0.192956265000000,  0.192956265000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 34    coordinates: [  0.692956265000000,  0.192956265000000,  0.192956265000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 35    coordinates: [  0.192956265000000,  0.692956265000000,  0.192956265000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 36    coordinates: [  0.692956265000000,  0.692956265000000,  0.192956265000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 37    coordinates: [  0.192956265000000,  0.192956265000000,  0.692956265000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 38    coordinates: [  0.692956265000000,  0.192956265000000,  0.692956265000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 39    coordinates: [  0.192956265000000,  0.692956265000000,  0.692956265000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 40    coordinates: [  0.692956265000000,  0.692956265000000,  0.692956265000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 41    coordinates: [  0.057043735000000,  0.307043735000000,  0.442956265000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 42    coordinates: [  0.557043735000000,  0.307043735000000,  0.442956265000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 43    coordinates: [  0.057043735000000,  0.807043735000000,  0.442956265000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 44    coordinates: [  0.557043735000000,  0.807043735000000,  0.442956265000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 45    coordinates: [  0.057043735000000,  0.307043735000000,  0.942956265000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 46    coordinates: [  0.557043735000000,  0.307043735000000,  0.942956265000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 47    coordinates: [  0.057043735000000,  0.807043735000000,  0.942956265000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 48    coordinates: [  0.557043735000000,  0.807043735000000,  0.942956265000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 49    coordinates: [  0.442956265000000,  0.057043735000000,  0.307043735000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 50    coordinates: [  0.942956265000000,  0.057043735000000,  0.307043735000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 51    coordinates: [  0.442956265000000,  0.557043735000000,  0.307043735000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 52    coordinates: [  0.942956265000000,  0.557043735000000,  0.307043735000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 53    coordinates: [  0.442956265000000,  0.057043735000000,  0.807043735000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 54    coordinates: [  0.942956265000000,  0.057043735000000,  0.807043735000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 55    coordinates: [  0.442956265000000,  0.557043735000000,  0.807043735000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 56    coordinates: [  0.942956265000000,  0.557043735000000,  0.807043735000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 57    coordinates: [  0.307043735000000,  0.442956265000000,  0.057043735000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 58    coordinates: [  0.807043735000000,  0.442956265000000,  0.057043735000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 59    coordinates: [  0.307043735000000,  0.942956265000000,  0.057043735000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 60    coordinates: [  0.807043735000000,  0.942956265000000,  0.057043735000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 61    coordinates: [  0.307043735000000,  0.442956265000000,  0.557043735000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 62    coordinates: [  0.807043735000000,  0.442956265000000,  0.557043735000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 63    coordinates: [  0.307043735000000,  0.942956265000000,  0.557043735000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 64    coordinates: [  0.807043735000000,  0.942956265000000,  0.557043735000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 65    coordinates: [  0.307043735000000,  0.307043735000000,  0.307043735000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 66    coordinates: [  0.807043735000000,  0.307043735000000,  0.307043735000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 67    coordinates: [  0.307043735000000,  0.807043735000000,  0.307043735000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 68    coordinates: [  0.807043735000000,  0.807043735000000,  0.307043735000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 69    coordinates: [  0.307043735000000,  0.307043735000000,  0.807043735000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 70    coordinates: [  0.807043735000000,  0.307043735000000,  0.807043735000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 71    coordinates: [  0.307043735000000,  0.807043735000000,  0.807043735000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 72    coordinates: [  0.807043735000000,  0.807043735000000,  0.807043735000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 73    coordinates: [  0.442956265000000,  0.192956265000000,  0.057043735000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 74    coordinates: [  0.942956265000000,  0.192956265000000,  0.057043735000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 75    coordinates: [  0.442956265000000,  0.692956265000000,  0.057043735000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 76    coordinates: [  0.942956265000000,  0.692956265000000,  0.057043735000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 77    coordinates: [  0.442956265000000,  0.192956265000000,  0.557043735000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 78    coordinates: [  0.942956265000000,  0.192956265000000,  0.557043735000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 79    coordinates: [  0.442956265000000,  0.692956265000000,  0.557043735000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 80    coordinates: [  0.942956265000000,  0.692956265000000,  0.557043735000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 81    coordinates: [  0.057043735000000,  0.442956265000000,  0.192956265000000 ]    mass: 127.600000    reduced_to: 81  - symbol: Te # 82    coordinates: [  0.557043735000000,  0.442956265000000,  0.192956265000000 ]    mass: 127.600000    reduced_to: 81  - symbol: Te # 83    coordinates: [  0.057043735000000,  0.942956265000000,  0.192956265000000 ]    mass: 127.600000    reduced_to: 81  - symbol: Te # 84    coordinates: [  0.557043735000000,  0.942956265000000,  0.192956265000000 ]    mass: 127.600000    reduced_to: 81  - symbol: Te # 85    coordinates: [  0.057043735000000,  0.442956265000000,  0.692956265000000 ]    mass: 127.600000    reduced_to: 81  - symbol: Te # 86    coordinates: [  0.557043735000000,  0.442956265000000,  0.692956265000000 ]    mass: 127.600000    reduced_to: 81  - symbol: Te # 87    coordinates: [  0.057043735000000,  0.942956265000000,  0.692956265000000 ]    mass: 127.600000    reduced_to: 81  - symbol: Te # 88    coordinates: [  0.557043735000000,  0.942956265000000,  0.692956265000000 ]    mass: 127.600000    reduced_to: 81  - symbol: Te # 89    coordinates: [  0.192956265000000,  0.057043735000000,  0.442956265000000 ]    mass: 127.600000    reduced_to: 89  - symbol: Te # 90    coordinates: [  0.692956265000000,  0.057043735000000,  0.442956265000000 ]    mass: 127.600000    reduced_to: 89  - symbol: Te # 91    coordinates: [  0.192956265000000,  0.557043735000000,  0.442956265000000 ]    mass: 127.600000    reduced_to: 89  - symbol: Te # 92    coordinates: [  0.692956265000000,  0.557043735000000,  0.442956265000000 ]    mass: 127.600000    reduced_to: 89  - symbol: Te # 93    coordinates: [  0.192956265000000,  0.057043735000000,  0.942956265000000 ]    mass: 127.600000    reduced_to: 89  - symbol: Te # 94    coordinates: [  0.692956265000000,  0.057043735000000,  0.942956265000000 ]    mass: 127.600000    reduced_to: 89  - symbol: Te # 95    coordinates: [  0.192956265000000,  0.557043735000000,  0.942956265000000 ]    mass: 127.600000    reduced_to: 89  - symbol: Te # 96    coordinates: [  0.692956265000000,  0.557043735000000,  0.942956265000000 ]    mass: 127.600000    reduced_to: 89born_effective_charge:- # 1 (Mg)  - [  2.549489550000000,  0.237335380000000, -0.352584260000000 ]  - [ -0.352584260000000,  2.549489550000000,  0.237335380000000 ]  - [  0.237335380000000, -0.352584260000000,  2.549489550000000 ]- # 2 (Mg)  - [  2.549489550000000,  0.237335380000000,  0.352584260000000 ]  - [ -0.352584260000000,  2.549489550000000, -0.237335380000000 ]  - [ -0.237335380000000,  0.352584260000000,  2.549489550000000 ]- # 3 (Mg)  - [  2.549489550000000, -0.237335380000000,  0.352584260000000 ]  - [  0.352584260000000,  2.549489550000000,  0.237335380000000 ]  - [ -0.237335380000000, -0.352584260000000,  2.549489550000000 ]- # 4 (Mg)  - [  2.549489550000000, -0.237335380000000, -0.352584260000000 ]  - [  0.352584260000000,  2.549489550000000, -0.237335380000000 ]  - [  0.237335380000000,  0.352584260000000,  2.549489550000000 ]- # 5 (Te)  - [ -1.274744770000000,  0.451813220000000,  0.351738570000000 ]  - [  0.351738570000000, -1.274744770000000,  0.451813220000000 ]  - [  0.451813220000000,  0.351738570000000, -1.274744770000000 ]- # 6 (Te)  - [ -1.274744770000000,  0.451813220000000, -0.351738570000000 ]  - [  0.351738570000000, -1.274744770000000, -0.451813220000000 ]  - [ -0.451813220000000, -0.351738570000000, -1.274744770000000 ]- # 7 (Te)  - [ -1.274744770000000, -0.451813220000000, -0.351738570000000 ]  - [ -0.351738570000000, -1.274744770000000,  0.451813220000000 ]  - [ -0.451813220000000,  0.351738570000000, -1.274744770000000 ]- # 8 (Te)  - [ -1.274744770000000, -0.451813220000000,  0.351738570000000 ]  - [ -0.351738570000000, -1.274744770000000, -0.451813220000000 ]  - [  0.451813220000000, -0.351738570000000, -1.274744770000000 ]- # 9 (Te)  - [ -1.274744770000000,  0.451813220000000,  0.351738570000000 ]  - [  0.351738570000000, -1.274744770000000,  0.451813220000000 ]  - [  0.451813220000000,  0.351738570000000, -1.274744770000000 ]- # 10 (Te)  - [ -1.274744770000000,  0.451813220000000, -0.351738570000000 ]  - [  0.351738570000000, -1.274744770000000, -0.451813220000000 ]  - [ -0.451813220000000, -0.351738570000000, -1.274744770000000 ]- # 11 (Te)  - [ -1.274744770000000, -0.451813220000000, -0.351738570000000 ]  - [ -0.351738570000000, -1.274744770000000,  0.451813220000000 ]  - [ -0.451813220000000,  0.351738570000000, -1.274744770000000 ]- # 12 (Te)  - [ -1.274744770000000, -0.451813220000000,  0.351738570000000 ]  - [ -0.351738570000000, -1.274744770000000, -0.451813220000000 ]  - [  0.451813220000000, -0.351738570000000, -1.274744770000000 ]dielectric_constant:  - [ 11.284716769999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 11.284716769999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 11.284716769999999 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0387137000000000,  0.0030456300000000,  0.0030504500000000 ]  - [   0.0015926800000000,  0.0002791700000000, -0.0002639900000000 ]  - [   0.0003467900000000, -0.0002660800000000, -0.0000797300000000 ]  - [  -0.0000217900000000, -0.0001283300000000, -0.0000282000000000 ]  - [   0.0003449000000000, -0.0000796200000000,  0.0002786900000000 ]  - [  -0.0001458900000000, -0.0000005500000000, -0.0001284200000000 ]  - [  -0.0000797400000000, -0.0000280500000000, -0.0000007200000000 ]  - [   0.0001316200000000, -0.0000067900000000, -0.0000071800000000 ]  - [   0.0000793800000000,  0.0001547000000000,  0.0008956900000000 ]  - [   0.0000776500000000, -0.0006611400000000, -0.0022038200000000 ]  - [  -0.0000629200000000, -0.0000764900000000, -0.0000597400000000 ]  - [  -0.0000623200000000,  0.0001693700000000,  0.0001068400000000 ]  - [   0.0000822200000000, -0.0006601500000000, -0.0022106900000000 ]  - [   0.0000806000000000,  0.0001546000000000,  0.0008903400000000 ]  - [  -0.0000624800000000,  0.0001691800000000,  0.0001074600000000 ]  - [  -0.0000625800000000, -0.0000767200000000, -0.0000587400000000 ]  - [  -0.0000130500000000,  0.0022110900000000,  0.0006686800000000 ]  - [  -0.0000130000000000, -0.0008902900000000, -0.0002434700000000 ]  - [  -0.0000176600000000, -0.0008954600000000, -0.0002460600000000 ]  - [  -0.0000175300000000,  0.0022034500000000,  0.0006700500000000 ]  - [   0.0000059800000000, -0.0001078100000000, -0.0000977300000000 ]  - [   0.0000069700000000,  0.0000589700000000,  0.0000300700000000 ]  - [   0.0000064100000000,  0.0000587900000000,  0.0000313500000000 ]  - [   0.0000069200000000, -0.0001072600000000, -0.0000975100000000 ]  - [  -0.0003469500000000,  0.0002447800000000, -0.0006621700000000 ]  - [   0.0001612400000000, -0.0000312000000000,  0.0001686700000000 ]  - [  -0.0003452200000000, -0.0006690100000000,  0.0001550000000000 ]  - [   0.0001616100000000,  0.0000971600000000, -0.0000766700000000 ]  - [  -0.0003459500000000, -0.0006696800000000,  0.0001542500000000 ]  - [   0.0001617200000000,  0.0000974800000000, -0.0000772600000000 ]  - [  -0.0003445600000000,  0.0002446000000000, -0.0006591700000000 ]  - [   0.0001617400000000, -0.0000308700000000,  0.0001687200000000 ]  - [   0.0086293300000000,  0.0089177900000000,  0.0088699600000000 ]  - [   0.0086365400000000,  0.0087805600000000,  0.0086081700000000 ]  - [   0.0084214400000000,  0.0088152500000000,  0.0086157800000000 ]  - [   0.0088290400000000,  0.0082098500000000,  0.0089732700000000 ]  - [   0.0086876500000000,  0.0083653200000000,  0.0088056600000000 ]  - [   0.0087573700000000,  0.0087851400000000,  0.0084229600000000 ]  - [   0.0084740100000000,  0.0086644700000000,  0.0088837900000000 ]  - [   0.0087962200000000,  0.0085977900000000,  0.0084195100000000 ]  - [  -0.0085885900000000, -0.0086511100000000,  0.0085049300000000 ]  - [  -0.0087028300000000, -0.0086253400000000,  0.0086619200000000 ]  - [  -0.0085218200000000, -0.0086814000000000,  0.0085768900000000 ]  - [  -0.0087229000000000, -0.0086038700000000,  0.0086705500000000 ]  - [  -0.0086404000000000, -0.0079003600000000,  0.0092041900000000 ]  - [  -0.0089062700000000, -0.0083997300000000,  0.0085664400000000 ]  - [  -0.0061321300000000, -0.0143729300000000,  0.0070483200000000 ]  - [  -0.0091212800000000, -0.0087306200000000,  0.0083227000000000 ]  - [   0.0080370100000000, -0.0087192600000000, -0.0086646600000000 ]  - [   0.0085726800000000, -0.0081629300000000, -0.0092691700000000 ]  - [   0.0085739800000000, -0.0086914500000000, -0.0086889300000000 ]  - [   0.0086824700000000, -0.0085295100000000, -0.0087281800000000 ]  - [   0.0087520400000000, -0.0083991100000000, -0.0088322000000000 ]  - [   0.0115320600000000, -0.0100649100000000, -0.0034330200000000 ]  - [   0.0085430100000000, -0.0087108000000000, -0.0086660800000000 ]  - [   0.0087958700000000, -0.0084679400000000, -0.0086529600000000 ]  - [  -0.0086856500000000,  0.0087070100000000, -0.0087020600000000 ]  - [  -0.0084326200000000,  0.0086951400000000, -0.0086536200000000 ]  - [  -0.0079956700000000,  0.0075919900000000, -0.0075974900000000 ]  - [   0.0046412800000000,  0.0129438400000000, -0.0126750000000000 ]  - [  -0.0086111900000000,  0.0085664100000000, -0.0086837400000000 ]  - [  -0.0086714900000000,  0.0087501100000000, -0.0086050900000000 ]  - [  -0.0085585700000000,  0.0086896100000000, -0.0088051100000000 ]  - [  -0.0087394500000000,  0.0086156700000000, -0.0084791400000000 ]  - [  -0.0085062000000000, -0.0087056200000000, -0.0088849900000000 ]  - [  -0.0088304800000000, -0.0086396200000000, -0.0084191200000000 ]  - [  -0.0085453800000000, -0.0085174900000000, -0.0088833500000000 ]  - [  -0.0086171300000000, -0.0089383100000000, -0.0084994600000000 ]  - [  -0.0084761500000000, -0.0090936500000000, -0.0083305300000000 ]  - [  -0.0088825300000000, -0.0084884100000000, -0.0086866200000000 ]  - [  -0.0086684500000000, -0.0085217600000000, -0.0086946600000000 ]  - [  -0.0086728300000000, -0.0083849100000000, -0.0084326900000000 ]  - [   0.0081821100000000,  0.0085724800000000, -0.0089788600000000 ]  - [   0.0111973500000000,  0.0029352700000000, -0.0102439800000000 ]  - [   0.0083960300000000,  0.0089064700000000, -0.0087372000000000 ]  - [   0.0086623700000000,  0.0094058000000000, -0.0080959700000000 ]  - [   0.0085799600000000,  0.0086990400000000, -0.0086319900000000 ]  - [   0.0087814300000000,  0.0086217500000000, -0.0087245300000000 ]  - [   0.0086000200000000,  0.0086778300000000, -0.0086407500000000 ]  - [   0.0087139000000000,  0.0086519800000000, -0.0087966500000000 ]  - [  -0.0085072000000000,  0.0088359000000000,  0.0086506000000000 ]  - [  -0.0087602300000000,  0.0085921300000000,  0.0086373100000000 ]  - [  -0.0058111300000000,  0.0072312600000000,  0.0138722600000000 ]  - [  -0.0085468200000000,  0.0089033300000000,  0.0084684100000000 ]  - [  -0.0086212800000000,  0.0087732900000000,  0.0085747400000000 ]  - [  -0.0087300900000000,  0.0086119200000000,  0.0086144500000000 ]  - [  -0.0087327200000000,  0.0091375800000000,  0.0080353500000000 ]  - [  -0.0092629900000000,  0.0085831700000000,  0.0086381800000000 ]  - [   0.0085632300000000, -0.0086872900000000,  0.0088244300000000 ]  - [   0.0087450100000000, -0.0086142300000000,  0.0084976300000000 ]  - [   0.0086316600000000, -0.0085528400000000,  0.0086984000000000 ]  - [   0.0086920300000000, -0.0087370900000000,  0.0086198700000000 ]  - [   0.0225716200000000, -0.0041412300000000,  0.0044058400000000 ]  - [   0.0092849000000000, -0.0097043600000000,  0.0096981300000000 ]  - [   0.0088692500000000, -0.0086065900000000,  0.0086507700000000 ]  - [   0.0086165300000000, -0.0085939600000000,  0.0086014000000000 ]- atom:   33  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0000183900000000,  0.0002134100000000,  0.0002638000000000 ]  - [  -0.0000146400000000,  0.0001542200000000,  0.0001646200000000 ]  - [  -0.0002300700000000, -0.0000410900000000, -0.0002860100000000 ]  - [   0.0001805400000000, -0.0002334800000000,  0.0000115100000000 ]  - [   0.0000362000000000, -0.0000360600000000,  0.0001307700000000 ]  - [   0.0001081600000000,  0.0002331800000000, -0.0004440500000000 ]  - [  -0.0001761500000000,  0.0003218100000000,  0.0001336700000000 ]  - [   0.0001472400000000, -0.0002345100000000, -0.0000543100000000 ]  - [   0.0025186700000000, -0.0041493100000000,  0.0014291700000000 ]  - [  -0.0004694900000000,  0.0001704100000000, -0.0001831200000000 ]  - [   0.0000140400000000,  0.0010467700000000, -0.0004865200000000 ]  - [  -0.0002548600000000, -0.0001522200000000, -0.0001209500000000 ]  - [   0.0001322600000000, -0.0000007600000000, -0.0002516800000000 ]  - [  -0.0000704500000000,  0.0000470600000000,  0.0000584000000000 ]  - [   0.0000641400000000, -0.0000506800000000,  0.0000678900000000 ]  - [  -0.0000504500000000, -0.0000319200000000,  0.0000405800000000 ]  - [   0.0028477100000000,  0.0016063800000000, -0.0044166000000000 ]  - [   0.0000849000000000,  0.0000813400000000, -0.0000490800000000 ]  - [   0.0001455600000000,  0.0003272100000000,  0.0000367200000000 ]  - [  -0.0001068700000000, -0.0000204500000000, -0.0000983300000000 ]  - [  -0.0000771500000000, -0.0005537000000000,  0.0010530900000000 ]  - [  -0.0006144500000000,  0.0001465600000000, -0.0000555300000000 ]  - [   0.0000320300000000,  0.0000860900000000, -0.0000376700000000 ]  - [  -0.0000762300000000, -0.0000097300000000,  0.0000847000000000 ]  - [   0.0133053300000000, -0.0051054800000000, -0.0056001600000000 ]  - [   0.0006480600000000,  0.0006240300000000,  0.0007592700000000 ]  - [   0.0002187600000000,  0.0001820500000000, -0.0000310000000000 ]  - [  -0.0000337100000000,  0.0000125900000000,  0.0000008600000000 ]  - [  -0.0000876500000000,  0.0000008200000000, -0.0000811300000000 ]  - [   0.0000956300000000,  0.0000777400000000,  0.0002557500000000 ]  - [  -0.0000196400000000,  0.0000142800000000,  0.0000471800000000 ]  - [   0.0000429800000000,  0.0000367700000000,  0.0000259400000000 ]  - [  -0.0470737100000000, -0.0064802900000000, -0.0064895500000000 ]  - [   0.0083726300000000,  0.0086244200000000,  0.0087158200000000 ]  - [   0.0087071100000000,  0.0087170300000000,  0.0088016200000000 ]  - [   0.0086408100000000,  0.0088443000000000,  0.0086553800000000 ]  - [   0.0085258000000000,  0.0088030700000000,  0.0086250100000000 ]  - [   0.0087497600000000,  0.0086525200000000,  0.0088445300000000 ]  - [   0.0084460700000000,  0.0086550000000000,  0.0086534000000000 ]  - [   0.0087109400000000,  0.0086312100000000,  0.0086316000000000 ]  - [  -0.0078684400000000, -0.0092052000000000,  0.0075437000000000 ]  - [  -0.0071834900000000, -0.0085904900000000,  0.0093118100000000 ]  - [  -0.0085369100000000, -0.0087665600000000,  0.0085121500000000 ]  - [  -0.0086404000000000, -0.0086708600000000,  0.0086155300000000 ]  - [  -0.0078717500000000, -0.0088523100000000,  0.0100692100000000 ]  - [  -0.0071684800000000, -0.0087650700000000,  0.0086022900000000 ]  - [  -0.0085368000000000, -0.0088034400000000,  0.0085957900000000 ]  - [  -0.0086406700000000, -0.0086309700000000,  0.0086927800000000 ]  - [   0.0101479800000000, -0.0100874700000000, -0.0071637200000000 ]  - [   0.0101238600000000, -0.0075480300000000, -0.0091300900000000 ]  - [   0.0088032500000000, -0.0086124400000000, -0.0088625100000000 ]  - [   0.0088001200000000, -0.0093027300000000, -0.0084124100000000 ]  - [   0.0086341000000000, -0.0085970700000000, -0.0085245000000000 ]  - [   0.0086346600000000, -0.0085111500000000, -0.0088287300000000 ]  - [   0.0085676900000000, -0.0086936600000000, -0.0087425200000000 ]  - [   0.0085670000000000, -0.0086158200000000, -0.0087149700000000 ]  - [  -0.0082005900000000,  0.0091294100000000, -0.0088537900000000 ]  - [  -0.0086065300000000,  0.0088292300000000, -0.0088024000000000 ]  - [  -0.0082053700000000,  0.0071760200000000, -0.0091967300000000 ]  - [  -0.0086052100000000,  0.0085259300000000, -0.0087674800000000 ]  - [  -0.0086415200000000,  0.0084140100000000, -0.0087684300000000 ]  - [  -0.0085121900000000,  0.0087151300000000, -0.0086305200000000 ]  - [  -0.0086406400000000,  0.0088609600000000, -0.0085897800000000 ]  - [  -0.0085116700000000,  0.0087430800000000, -0.0086706100000000 ]  - [   0.0168990400000000,  0.0122993000000000,  0.0123022600000000 ]  - [  -0.0086842200000000, -0.0086757600000000, -0.0086899800000000 ]  - [  -0.0087991200000000, -0.0086867400000000, -0.0086878600000000 ]  - [  -0.0082457300000000, -0.0090133500000000, -0.0085576700000000 ]  - [  -0.0087300500000000, -0.0086875400000000, -0.0086732800000000 ]  - [  -0.0080901800000000, -0.0087425600000000, -0.0090127000000000 ]  - [  -0.0087979600000000, -0.0085544700000000, -0.0087398200000000 ]  - [  -0.0086140900000000, -0.0086636200000000, -0.0086638200000000 ]  - [   0.0089878100000000,  0.0098419500000000, -0.0102734700000000 ]  - [   0.0090164900000000,  0.0093824800000000, -0.0071948100000000 ]  - [   0.0087268400000000,  0.0086465700000000, -0.0086513300000000 ]  - [   0.0087278000000000,  0.0086176100000000, -0.0084317100000000 ]  - [   0.0087014000000000,  0.0088599500000000, -0.0088135000000000 ]  - [   0.0087001500000000,  0.0084098300000000, -0.0089822900000000 ]  - [   0.0086473600000000,  0.0087169300000000, -0.0085714700000000 ]  - [   0.0086476200000000,  0.0085377900000000, -0.0086538800000000 ]  - [  -0.0077266000000000,  0.0071918700000000,  0.0082831600000000 ]  - [  -0.0085282600000000,  0.0089863900000000,  0.0087873600000000 ]  - [  -0.0077316300000000,  0.0102504900000000,  0.0086847900000000 ]  - [  -0.0085289700000000,  0.0088122000000000,  0.0088061200000000 ]  - [  -0.0085727600000000,  0.0084318100000000,  0.0088116800000000 ]  - [  -0.0086932900000000,  0.0086543300000000,  0.0084737200000000 ]  - [  -0.0085717800000000,  0.0086519400000000,  0.0087770700000000 ]  - [  -0.0086923800000000,  0.0085712100000000,  0.0085803900000000 ]  - [   0.0083944300000000, -0.0086765900000000,  0.0093809600000000 ]  - [   0.0086308700000000, -0.0087764900000000,  0.0086174500000000 ]  - [   0.0084850300000000, -0.0088045000000000,  0.0084101800000000 ]  - [   0.0088066800000000, -0.0085797800000000,  0.0085376800000000 ]  - [   0.0083991600000000, -0.0082762100000000,  0.0098323800000000 ]  - [   0.0086343400000000, -0.0088097700000000,  0.0086463400000000 ]  - [   0.0084844300000000, -0.0087903600000000,  0.0088591800000000 ]  - [   0.0088081500000000, -0.0084760400000000,  0.0087171400000000 ]- atom:   33  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0000215600000000, -0.0002238100000000, -0.0002689000000000 ]  - [   0.0000156200000000, -0.0001520900000000, -0.0001622700000000 ]  - [   0.0002284300000000,  0.0000448000000000,  0.0002872200000000 ]  - [  -0.0001770100000000,  0.0002263300000000, -0.0000132600000000 ]  - [  -0.0000375900000000,  0.0000351000000000, -0.0001287100000000 ]  - [  -0.0001076500000000, -0.0002307600000000,  0.0004398300000000 ]  - [   0.0001756700000000, -0.0003213500000000, -0.0001339500000000 ]  - [  -0.0001471200000000,  0.0002319500000000,  0.0000536600000000 ]  - [  -0.0025502400000000,  0.0041166700000000, -0.0014044500000000 ]  - [   0.0004679600000000, -0.0001740600000000,  0.0001847200000000 ]  - [  -0.0000107000000000, -0.0010540000000000,  0.0004890300000000 ]  - [   0.0002533000000000,  0.0001553100000000,  0.0001213300000000 ]  - [  -0.0001314300000000,  0.0000029600000000,  0.0002523300000000 ]  - [   0.0000703300000000, -0.0000467000000000, -0.0000606400000000 ]  - [  -0.0000631800000000,  0.0000498100000000, -0.0000693000000000 ]  - [   0.0000482500000000,  0.0000323300000000, -0.0000401500000000 ]  - [  -0.0028765200000000, -0.0015888500000000,  0.0043834300000000 ]  - [  -0.0001221500000000, -0.0000665900000000,  0.0000402900000000 ]  - [  -0.0001472100000000, -0.0003293900000000, -0.0000338600000000 ]  - [   0.0001079700000000,  0.0000180800000000,  0.0000989800000000 ]  - [   0.0000802500000000,  0.0005558600000000, -0.0010593400000000 ]  - [   0.0006096400000000, -0.0001467400000000,  0.0000576900000000 ]  - [  -0.0000309900000000, -0.0000860600000000,  0.0000380300000000 ]  - [   0.0000761800000000,  0.0000093800000000, -0.0000854900000000 ]  - [  -0.0139111400000000,  0.0053367700000000,  0.0058401100000000 ]  - [  -0.0006457600000000, -0.0006095100000000, -0.0007465400000000 ]  - [  -0.0002210500000000, -0.0001807200000000,  0.0000293600000000 ]  - [   0.0000342800000000, -0.0000140800000000, -0.0000000300000000 ]  - [   0.0000852100000000, -0.0000005100000000,  0.0000774100000000 ]  - [  -0.0000919400000000, -0.0000756400000000, -0.0002504500000000 ]  - [   0.0000186200000000, -0.0000144000000000, -0.0000477300000000 ]  - [  -0.0000422600000000, -0.0000373300000000, -0.0000271100000000 ]  - [   0.0646459800000000,  0.0230057900000000,  0.0229955200000000 ]  - [   0.0089344300000000,  0.0086793500000000,  0.0085845200000000 ]  - [   0.0085965700000000,  0.0085856800000000,  0.0085011900000000 ]  - [   0.0086646000000000,  0.0084606800000000,  0.0086489800000000 ]  - [   0.0087778600000000,  0.0085026500000000,  0.0086799400000000 ]  - [   0.0085540100000000,  0.0086521900000000,  0.0084609400000000 ]  - [   0.0088575700000000,  0.0086485000000000,  0.0086529000000000 ]  - [   0.0085938200000000,  0.0086735800000000,  0.0086739000000000 ]  - [  -0.0094313100000000, -0.0080999500000000,  0.0097672300000000 ]  - [  -0.0101077300000000, -0.0087134000000000,  0.0079992800000000 ]  - [  -0.0087672600000000, -0.0085359100000000,  0.0087959700000000 ]  - [  -0.0086632000000000, -0.0086342000000000,  0.0086890000000000 ]  - [  -0.0094343100000000, -0.0084499300000000,  0.0072203100000000 ]  - [  -0.0100933000000000, -0.0085329800000000,  0.0086815400000000 ]  - [  -0.0087671900000000, -0.0085017000000000,  0.0087082000000000 ]  - [  -0.0086634000000000, -0.0086742100000000,  0.0086098200000000 ]  - [   0.0071823100000000, -0.0072383900000000, -0.0101208200000000 ]  - [   0.0071582100000000, -0.0097717200000000, -0.0081711100000000 ]  - [   0.0085015800000000, -0.0086914500000000, -0.0084418400000000 ]  - [   0.0084986100000000, -0.0079900700000000, -0.0088906100000000 ]  - [   0.0086683600000000, -0.0087098500000000, -0.0087789400000000 ]  - [   0.0086689100000000, -0.0087952400000000, -0.0084769000000000 ]  - [   0.0087385400000000, -0.0086106400000000, -0.0085614800000000 ]  - [   0.0087380800000000, -0.0086891100000000, -0.0085894700000000 ]  - [  -0.0091047000000000,  0.0081706400000000, -0.0084513100000000 ]  - [  -0.0086968000000000,  0.0084775600000000, -0.0085005000000000 ]  - [  -0.0091093200000000,  0.0101326900000000, -0.0080914500000000 ]  - [  -0.0086954500000000,  0.0087801200000000, -0.0085368900000000 ]  - [  -0.0086631200000000,  0.0088919900000000, -0.0085362900000000 ]  - [  -0.0087905900000000,  0.0085897500000000, -0.0086736200000000 ]  - [  -0.0086621600000000,  0.0084399700000000, -0.0087126200000000 ]  - [  -0.0087901800000000,  0.0085621600000000, -0.0086339800000000 ]  - [  -0.0338700000000000, -0.0290323000000000, -0.0290291600000000 ]  - [  -0.0086142000000000, -0.0086316800000000, -0.0086195000000000 ]  - [  -0.0085046000000000, -0.0086161200000000, -0.0086173300000000 ]  - [  -0.0090597100000000, -0.0082899500000000, -0.0087493400000000 ]  - [  -0.0085768000000000, -0.0086169000000000, -0.0086290900000000 ]  - [  -0.0092045100000000, -0.0085691400000000, -0.0082893600000000 ]  - [  -0.0085068600000000, -0.0087459200000000, -0.0085661500000000 ]  - [  -0.0086905400000000, -0.0086406500000000, -0.0086408800000000 ]  - [   0.0083011300000000,  0.0074842200000000, -0.0070443800000000 ]  - [   0.0083296800000000,  0.0079043200000000, -0.0101144000000000 ]  - [   0.0085745100000000,  0.0086602800000000, -0.0086523900000000 ]  - [   0.0085756400000000,  0.0086877900000000, -0.0088749900000000 ]  - [   0.0086039100000000,  0.0084462300000000, -0.0084923300000000 ]  - [   0.0086025100000000,  0.0088955200000000, -0.0083187700000000 ]  - [   0.0086564500000000,  0.0085866100000000, -0.0087326400000000 ]  - [   0.0086570800000000,  0.0087667300000000, -0.0086501600000000 ]  - [  -0.0095745300000000,  0.0101114100000000,  0.0090197800000000 ]  - [  -0.0087735500000000,  0.0083228800000000,  0.0085160000000000 ]  - [  -0.0095796400000000,  0.0070210200000000,  0.0086251600000000 ]  - [  -0.0087742700000000,  0.0084908500000000,  0.0085021900000000 ]  - [  -0.0087321300000000,  0.0088751500000000,  0.0084928100000000 ]  - [  -0.0086120600000000,  0.0086504100000000,  0.0088275900000000 ]  - [  -0.0087312100000000,  0.0086527300000000,  0.0085287000000000 ]  - [  -0.0086109800000000,  0.0087324100000000,  0.0087256600000000 ]  - [   0.0089041700000000, -0.0086169700000000,  0.0079030900000000 ]  - [   0.0086732100000000, -0.0085282100000000,  0.0086877100000000 ]  - [   0.0088191000000000, -0.0085004400000000,  0.0088959500000000 ]  - [   0.0084970000000000, -0.0087248500000000,  0.0087666400000000 ]  - [   0.0089087300000000, -0.0090128700000000,  0.0074747100000000 ]  - [   0.0086767600000000, -0.0084908900000000,  0.0086598100000000 ]  - [   0.0088185400000000, -0.0085190900000000,  0.0084455600000000 ]  - [   0.0084984200000000, -0.0088299200000000,  0.0085868500000000 ]