# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/14cae4eb-1b3e-48ed-9225-9451591c3628/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 LuHO2 / Pmn2_1 (31) / materials id 753947](https://mdr.nims.go.jp/datasets/9a748bb4-8de8-4ca4-a199-655dd889c540)

## 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: "Pmn2_1"  number: 31  Hall_symbol: "P 2ac -2"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.351160100000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.683499379999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.283676520000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.000000000000000,  0.725684960000000,  0.983834660000000 ]    mass: 174.966800  - symbol: Lu # 2    coordinates: [  0.500000000000000,  0.274315040000000,  0.483834660000000 ]    mass: 174.966800  - symbol: H  # 3    coordinates: [  0.500000000000000,  0.198443380000000,  0.965550430000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.000000000000000,  0.801556620000000,  0.465550430000000 ]    mass: 1.007940  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.017422340000000,  0.851819090000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.520462500000000,  0.621571820000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.982577660000000,  0.351819090000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.479537500000000,  0.121571820000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.298404125783188,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.213515561520156,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.189262154148680 ] # c*unit_cell:  lattice:  - [     3.351160100000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.683499380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.283676520000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.000000000000000,  0.725684960000000,  0.983834660000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.500000000000000,  0.274315040000000,  0.483834660000000 ]    mass: 174.966800    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.500000000000000,  0.198443380000000,  0.965550430000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.000000000000000,  0.801556620000000,  0.465550430000000 ]    mass: 1.007940    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.017422340000000,  0.851819090000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.520462500000000,  0.621571820000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.982577660000000,  0.351819090000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.479537500000000,  0.121571820000000 ]    mass: 15.999400    reduced_to: 8supercell:  lattice:  - [    10.053480300000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.050498139999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.567353040000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.000000000000000,  0.241894986666667,  0.491917330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.333333333333333,  0.241894986666667,  0.491917330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 3    coordinates: [  0.666666666666667,  0.241894986666667,  0.491917330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 4    coordinates: [  0.000000000000000,  0.575228320000000,  0.491917330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 5    coordinates: [  0.333333333333333,  0.575228320000000,  0.491917330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 6    coordinates: [  0.666666666666667,  0.575228320000000,  0.491917330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 7    coordinates: [  0.000000000000000,  0.908561653333333,  0.491917330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 8    coordinates: [  0.333333333333333,  0.908561653333333,  0.491917330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 9    coordinates: [  0.666666666666667,  0.908561653333333,  0.491917330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 10    coordinates: [  0.000000000000000,  0.241894986666667,  0.991917330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 11    coordinates: [  0.333333333333333,  0.241894986666667,  0.991917330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 12    coordinates: [  0.666666666666667,  0.241894986666667,  0.991917330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 13    coordinates: [  0.000000000000000,  0.575228320000000,  0.991917330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 14    coordinates: [  0.333333333333333,  0.575228320000000,  0.991917330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 15    coordinates: [  0.666666666666667,  0.575228320000000,  0.991917330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 16    coordinates: [  0.000000000000000,  0.908561653333333,  0.991917330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 17    coordinates: [  0.333333333333333,  0.908561653333333,  0.991917330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 18    coordinates: [  0.666666666666667,  0.908561653333333,  0.991917330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 19    coordinates: [  0.166666666666667,  0.091438346666667,  0.241917330000000 ]    mass: 174.966800    reduced_to: 19  - symbol: Lu # 20    coordinates: [  0.500000000000000,  0.091438346666667,  0.241917330000000 ]    mass: 174.966800    reduced_to: 19  - symbol: Lu # 21    coordinates: [  0.833333333333333,  0.091438346666667,  0.241917330000000 ]    mass: 174.966800    reduced_to: 19  - symbol: Lu # 22    coordinates: [  0.166666666666667,  0.424771680000000,  0.241917330000000 ]    mass: 174.966800    reduced_to: 19  - symbol: Lu # 23    coordinates: [  0.500000000000000,  0.424771680000000,  0.241917330000000 ]    mass: 174.966800    reduced_to: 19  - symbol: Lu # 24    coordinates: [  0.833333333333333,  0.424771680000000,  0.241917330000000 ]    mass: 174.966800    reduced_to: 19  - symbol: Lu # 25    coordinates: [  0.166666666666667,  0.758105013333333,  0.241917330000000 ]    mass: 174.966800    reduced_to: 19  - symbol: Lu # 26    coordinates: [  0.500000000000000,  0.758105013333333,  0.241917330000000 ]    mass: 174.966800    reduced_to: 19  - symbol: Lu # 27    coordinates: [  0.833333333333333,  0.758105013333333,  0.241917330000000 ]    mass: 174.966800    reduced_to: 19  - symbol: Lu # 28    coordinates: [  0.166666666666667,  0.091438346666667,  0.741917330000000 ]    mass: 174.966800    reduced_to: 19  - symbol: Lu # 29    coordinates: [  0.500000000000000,  0.091438346666667,  0.741917330000000 ]    mass: 174.966800    reduced_to: 19  - symbol: Lu # 30    coordinates: [  0.833333333333333,  0.091438346666667,  0.741917330000000 ]    mass: 174.966800    reduced_to: 19  - symbol: Lu # 31    coordinates: [  0.166666666666667,  0.424771680000000,  0.741917330000000 ]    mass: 174.966800    reduced_to: 19  - symbol: Lu # 32    coordinates: [  0.500000000000000,  0.424771680000000,  0.741917330000000 ]    mass: 174.966800    reduced_to: 19  - symbol: Lu # 33    coordinates: [  0.833333333333333,  0.424771680000000,  0.741917330000000 ]    mass: 174.966800    reduced_to: 19  - symbol: Lu # 34    coordinates: [  0.166666666666667,  0.758105013333333,  0.741917330000000 ]    mass: 174.966800    reduced_to: 19  - symbol: Lu # 35    coordinates: [  0.500000000000000,  0.758105013333333,  0.741917330000000 ]    mass: 174.966800    reduced_to: 19  - symbol: Lu # 36    coordinates: [  0.833333333333333,  0.758105013333333,  0.741917330000000 ]    mass: 174.966800    reduced_to: 19  - symbol: H  # 37    coordinates: [  0.166666666666667,  0.066147793333333,  0.482775215000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.500000000000000,  0.066147793333333,  0.482775215000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.833333333333333,  0.066147793333333,  0.482775215000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 40    coordinates: [  0.166666666666667,  0.399481126666667,  0.482775215000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 41    coordinates: [  0.500000000000000,  0.399481126666667,  0.482775215000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 42    coordinates: [  0.833333333333333,  0.399481126666667,  0.482775215000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 43    coordinates: [  0.166666666666667,  0.732814460000000,  0.482775215000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 44    coordinates: [  0.500000000000000,  0.732814460000000,  0.482775215000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 45    coordinates: [  0.833333333333333,  0.732814460000000,  0.482775215000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 46    coordinates: [  0.166666666666667,  0.066147793333333,  0.982775215000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 47    coordinates: [  0.500000000000000,  0.066147793333333,  0.982775215000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 48    coordinates: [  0.833333333333333,  0.066147793333333,  0.982775215000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 49    coordinates: [  0.166666666666667,  0.399481126666667,  0.982775215000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 50    coordinates: [  0.500000000000000,  0.399481126666667,  0.982775215000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 51    coordinates: [  0.833333333333333,  0.399481126666667,  0.982775215000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 52    coordinates: [  0.166666666666667,  0.732814460000000,  0.982775215000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 53    coordinates: [  0.500000000000000,  0.732814460000000,  0.982775215000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 54    coordinates: [  0.833333333333333,  0.732814460000000,  0.982775215000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 55    coordinates: [  0.000000000000000,  0.267185540000000,  0.232775215000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 56    coordinates: [  0.333333333333333,  0.267185540000000,  0.232775215000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 57    coordinates: [  0.666666666666667,  0.267185540000000,  0.232775215000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 58    coordinates: [  0.000000000000000,  0.600518873333333,  0.232775215000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 59    coordinates: [  0.333333333333333,  0.600518873333333,  0.232775215000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 60    coordinates: [  0.666666666666667,  0.600518873333333,  0.232775215000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 61    coordinates: [  0.000000000000000,  0.933852206666667,  0.232775215000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 62    coordinates: [  0.333333333333333,  0.933852206666667,  0.232775215000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 63    coordinates: [  0.666666666666667,  0.933852206666667,  0.232775215000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 64    coordinates: [  0.000000000000000,  0.267185540000000,  0.732775215000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 65    coordinates: [  0.333333333333333,  0.267185540000000,  0.732775215000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 66    coordinates: [  0.666666666666667,  0.267185540000000,  0.732775215000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 67    coordinates: [  0.000000000000000,  0.600518873333333,  0.732775215000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 68    coordinates: [  0.333333333333333,  0.600518873333333,  0.732775215000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 69    coordinates: [  0.666666666666667,  0.600518873333333,  0.732775215000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 70    coordinates: [  0.000000000000000,  0.933852206666667,  0.732775215000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 71    coordinates: [  0.333333333333333,  0.933852206666667,  0.732775215000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 72    coordinates: [  0.666666666666667,  0.933852206666667,  0.732775215000000 ]    mass: 1.007940    reduced_to: 55  - symbol: O  # 73    coordinates: [  0.166666666666667,  0.005807446666667,  0.425909545000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.500000000000000,  0.005807446666667,  0.425909545000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.833333333333333,  0.005807446666667,  0.425909545000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.166666666666667,  0.339140780000000,  0.425909545000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.500000000000000,  0.339140780000000,  0.425909545000000 ]    mass: 15.999400    reduced_to: 73  - 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symbol: O  # 110    coordinates: [  0.333333333333333,  0.327525886666667,  0.175909545000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 111    coordinates: [  0.666666666666667,  0.327525886666667,  0.175909545000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 112    coordinates: [  0.000000000000000,  0.660859220000000,  0.175909545000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 113    coordinates: [  0.333333333333333,  0.660859220000000,  0.175909545000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 114    coordinates: [  0.666666666666667,  0.660859220000000,  0.175909545000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 115    coordinates: [  0.000000000000000,  0.994192553333333,  0.175909545000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 116    coordinates: [  0.333333333333333,  0.994192553333333,  0.175909545000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 117    coordinates: [  0.666666666666667,  0.994192553333333,  0.175909545000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 118    coordinates: [  0.000000000000000,  0.327525886666667,  0.675909545000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 119    coordinates: [  0.333333333333333,  0.327525886666667,  0.675909545000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 120    coordinates: [  0.666666666666667,  0.327525886666667,  0.675909545000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 121    coordinates: [  0.000000000000000,  0.660859220000000,  0.675909545000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 122    coordinates: [  0.333333333333333,  0.660859220000000,  0.675909545000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 123    coordinates: [  0.666666666666667,  0.660859220000000,  0.675909545000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 124    coordinates: [  0.000000000000000,  0.994192553333333,  0.675909545000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 125    coordinates: [  0.333333333333333,  0.994192553333333,  0.675909545000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 126    coordinates: [  0.666666666666667,  0.994192553333333,  0.675909545000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 127    coordinates: [  0.166666666666667,  0.159845833333333,  0.060785910000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 128    coordinates: [  0.500000000000000,  0.159845833333333,  0.060785910000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 129    coordinates: [  0.833333333333333,  0.159845833333333,  0.060785910000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 130    coordinates: [  0.166666666666667,  0.493179166666667,  0.060785910000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 131    coordinates: [  0.500000000000000,  0.493179166666667,  0.060785910000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 132    coordinates: [  0.833333333333333,  0.493179166666667,  0.060785910000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 133    coordinates: [  0.166666666666667,  0.826512500000000,  0.060785910000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 134    coordinates: [  0.500000000000000,  0.826512500000000,  0.060785910000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 135    coordinates: [  0.833333333333333,  0.826512500000000,  0.060785910000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 136    coordinates: [  0.166666666666667,  0.159845833333333,  0.560785910000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 137    coordinates: [  0.500000000000000,  0.159845833333333,  0.560785910000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 138    coordinates: [  0.833333333333333,  0.159845833333333,  0.560785910000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 139    coordinates: [  0.166666666666667,  0.493179166666667,  0.560785910000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 140    coordinates: [  0.500000000000000,  0.493179166666667,  0.560785910000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 141    coordinates: [  0.833333333333333,  0.493179166666667,  0.560785910000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 142    coordinates: [  0.166666666666667,  0.826512500000000,  0.560785910000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 143    coordinates: [  0.500000000000000,  0.826512500000000,  0.560785910000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 144    coordinates: [  0.833333333333333,  0.826512500000000,  0.560785910000000 ]    mass: 15.999400    reduced_to: 127born_effective_charge:- # 1 (Lu)  - [  4.009007070000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.388062160000000,  0.141117760000000 ]  - [  0.000000000000000,  0.118626570000000,  3.758472080000000 ]- # 2 (Lu)  - [  4.009007070000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.388062160000000, -0.141117760000000 ]  - [  0.000000000000000, -0.118626570000000,  3.758472080000000 ]- # 3 (H)  - [  0.240265960000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.383098130000000,  0.722606730000000 ]  - [  0.000000000000000,  0.664600200000000,  0.714225660000000 ]- # 4 (H)  - [  0.240265960000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.383098130000000, -0.722606730000000 ]  - [  0.000000000000000, -0.664600200000000,  0.714225660000000 ]- # 5 (O)  - [ -1.853502810000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.437382420000000,  0.160907220000000 ]  - [  0.000000000000000,  0.164514860000000, -1.978672380000000 ]- # 6 (O)  - [ -2.395770220000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.333777870000000, -0.371802330000000 ]  - [  0.000000000000000, -0.395680530000000, -2.494025370000000 ]- # 7 (O)  - [ -1.853502810000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.437382420000000, -0.160907220000000 ]  - [  0.000000000000000, -0.164514860000000, -1.978672380000000 ]- # 8 (O)  - [ -2.395770220000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.333777870000000,  0.371802330000000 ]  - [  0.000000000000000,  0.395680530000000, -2.494025370000000 ]dielectric_constant:  - [  3.696150670000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.617062820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.670244720000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1862326100000000,  0.0004780400000000, -0.0005846700000000 ]  - [   0.0496902300000000, -0.0003620800000000, -0.0011437400000000 ]  - [   0.0490636000000000,  0.0000696700000000,  0.0010109400000000 ]  - [  -0.0065207700000000, -0.0001523600000000, -0.0000755100000000 ]  - [   0.0032356100000000,  0.0026051300000000, -0.0001149200000000 ]  - [   0.0032320500000000, -0.0028905300000000, -0.0000366500000000 ]  - [  -0.0065185200000000, -0.0001435400000000, -0.0000716600000000 ]  - [   0.0032243900000000, -0.0033669800000000, -0.0000058200000000 ]  - [   0.0032422200000000,  0.0030686500000000, -0.0001163000000000 ]  - [  -0.0028664700000000, -0.0001413500000000, -0.0000602100000000 ]  - [   0.0014398100000000,  0.0000477300000000,  0.0003823600000000 ]  - [   0.0014420000000000, -0.0003342100000000, -0.0005121900000000 ]  - [  -0.0021514300000000, -0.0001454700000000, -0.0000644800000000 ]  - [   0.0010843000000000,  0.0004463400000000, -0.0002507100000000 ]  - [   0.0010631500000000, -0.0007365300000000,  0.0001374500000000 ]  - [  -0.0021566500000000, -0.0001380500000000, -0.0000676300000000 ]  - [   0.0010763200000000, -0.0008958400000000,  0.0002418900000000 ]  - [   0.0010779000000000,  0.0006132900000000, -0.0003731900000000 ]  - [  -0.0027479200000000, -0.0040749400000000, -0.0089913200000000 ]  - [   0.0072473400000000,  0.0001263400000000, -0.0000953800000000 ]  - [  -0.0026176000000000,  0.0043649900000000,  0.0088415600000000 ]  - [  -0.0025100200000000,  0.0088728600000000, -0.0123539200000000 ]  - [   0.0058703200000000,  0.0001586900000000, -0.0000802800000000 ]  - [  -0.0024599100000000, -0.0085904800000000,  0.0122031500000000 ]  - [  -0.0007165600000000,  0.0000627400000000, -0.0003309500000000 ]  - [   0.0014122400000000,  0.0001402400000000, -0.0000737100000000 ]  - [  -0.0006927100000000,  0.0002220100000000,  0.0001918800000000 ]  - [  -0.0027131900000000, -0.0096184900000000,  0.0178609200000000 ]  - [   0.0072607400000000,  0.0001303400000000, -0.0000579300000000 ]  - [  -0.0026660000000000,  0.0098783600000000, -0.0179415900000000 ]  - [  -0.0025299500000000,  0.0037171300000000,  0.0063420700000000 ]  - [   0.0058849800000000,  0.0001560500000000, -0.0000641000000000 ]  - [  -0.0024534100000000, -0.0034388400000000, -0.0064673900000000 ]  - [  -0.0007101000000000,  0.0001197000000000,  0.0001836300000000 ]  - [   0.0014188300000000,  0.0001436900000000, -0.0000651800000000 ]  - [  -0.0007077800000000,  0.0001714100000000, -0.0003240200000000 ]  - [   0.0005357600000000, -0.0143981400000000, -0.0083717800000000 ]  - [   0.0008781900000000,  0.0000905900000000, -0.0001314000000000 ]  - [   0.0005341200000000,  0.0145299800000000,  0.0080939900000000 ]  - [   0.0012524200000000,  0.0141286000000000,  0.0070257800000000 ]  - [   0.0007487800000000,  0.0001141700000000, -0.0001178800000000 ]  - [   0.0012369700000000, -0.0138145000000000, -0.0072454900000000 ]  - [   0.0000031200000000,  0.0000877200000000, -0.0001509600000000 ]  - [  -0.0000052800000000,  0.0001038100000000, -0.0001240100000000 ]  - [   0.0000011200000000,  0.0001177300000000, -0.0000996700000000 ]  - [  -0.0001094700000000,  0.0002375100000000,  0.0001817200000000 ]  - [   0.0002160800000000,  0.0000971700000000, -0.0001279200000000 ]  - [  -0.0001103500000000, -0.0000327900000000, -0.0004324600000000 ]  - [  -0.0000511200000000,  0.0000674900000000, -0.0002408700000000 ]  - [   0.0001082000000000,  0.0001046200000000, -0.0001239200000000 ]  - [  -0.0000531300000000,  0.0001361300000000, -0.0000082300000000 ]  - [  -0.0000222900000000,  0.0000981000000000, -0.0001259200000000 ]  - [   0.0000471100000000,  0.0001021300000000, -0.0001250000000000 ]  - [  -0.0000250200000000,  0.0001018700000000, -0.0001271700000000 ]  - [  -0.0027673900000000, -0.0001353000000000, -0.0000780400000000 ]  - [   0.0007790000000000,  0.0008368300000000, -0.0017032900000000 ]  - [   0.0007832900000000, -0.0010214400000000,  0.0014363700000000 ]  - [   0.0000290900000000, -0.0001035500000000, -0.0001244100000000 ]  - [  -0.0000178500000000,  0.0008603700000000, -0.0007134400000000 ]  - [  -0.0000155000000000, -0.0010566400000000,  0.0004559800000000 ]  - [  -0.0003076000000000, -0.0000964000000000, -0.0001296100000000 ]  - [   0.0001648100000000, -0.0003370700000000, -0.0002186400000000 ]  - [   0.0001664700000000,  0.0001391200000000, -0.0000372800000000 ]  - [  -0.0032346500000000, -0.0000885800000000, -0.0001611700000000 ]  - [   0.0008495900000000, -0.0006710600000000,  0.0012300500000000 ]  - [   0.0008514600000000,  0.0004572400000000, -0.0014693000000000 ]  - [  -0.0003117400000000, -0.0001001600000000, -0.0001260000000000 ]  - [   0.0001543800000000,  0.0000860500000000, -0.0000780000000000 ]  - [   0.0001569900000000, -0.0002881300000000, -0.0001732600000000 ]  - [   0.0004251400000000, -0.0001049100000000, -0.0001232900000000 ]  - [  -0.0001823200000000, -0.0012254600000000,  0.0004917400000000 ]  - [  -0.0001810400000000,  0.0010249300000000, -0.0007455400000000 ]  - [   0.0010122300000000,  0.0105659500000000,  0.0061504600000000 ]  - [  -0.0021222400000000,  0.0001017000000000,  0.0000144000000000 ]  - [   0.0009884100000000, -0.0103544000000000, -0.0061093100000000 ]  - [   0.0152995400000000,  0.0002486900000000, -0.0018101600000000 ]  - [  -0.0100931600000000,  0.0000793300000000,  0.0000118800000000 ]  - [   0.0142809100000000,  0.0006977200000000,  0.0014085600000000 ]  - [   0.0005508300000000, -0.0001206900000000,  0.0002719900000000 ]  - [  -0.0010866900000000,  0.0000989400000000,  0.0000107200000000 ]  - [   0.0005305800000000,  0.0003167800000000, -0.0002721900000000 ]  - [   0.0005389800000000,  0.0023598300000000, -0.0029555100000000 ]  - [  -0.0010434400000000,  0.0001096500000000,  0.0000059500000000 ]  - [   0.0005226900000000, -0.0021645800000000,  0.0029562700000000 ]  - [   0.0008052900000000,  0.0003155400000000, -0.0004986300000000 ]  - [  -0.0015355500000000,  0.0000953700000000, -0.0000009500000000 ]  - [   0.0007780300000000, -0.0001241500000000,  0.0004977100000000 ]  - [   0.0002961400000000,  0.0000839500000000, -0.0000270700000000 ]  - [  -0.0005706300000000,  0.0000952500000000,  0.0000067800000000 ]  - [   0.0002764400000000,  0.0001014600000000,  0.0000310400000000 ]  - [   0.0158992700000000,  0.0001012300000000,  0.0003214600000000 ]  - [  -0.0054837800000000,  0.0035321700000000,  0.0066006100000000 ]  - [  -0.0054608700000000, -0.0033594600000000, -0.0061709300000000 ]  - [   0.0050124200000000,  0.0000703400000000,  0.0001978100000000 ]  - [  -0.0025373200000000, -0.0019214500000000,  0.0012364600000000 ]  - [  -0.0025410500000000,  0.0020642600000000, -0.0008622000000000 ]  - [   0.0011788100000000,  0.0000681900000000,  0.0002062200000000 ]  - [  -0.0005946700000000,  0.0008589100000000,  0.0007486500000000 ]  - [  -0.0005868800000000, -0.0007156000000000, -0.0003644900000000 ]  - [   0.0076144900000000,  0.0000478700000000,  0.0002018600000000 ]  - [  -0.0036246000000000,  0.0004971600000000, -0.0028108000000000 ]  - [  -0.0036284600000000, -0.0003553300000000,  0.0031644800000000 ]  - [   0.0023793800000000,  0.0000744600000000,  0.0002017200000000 ]  - [  -0.0011389300000000, -0.0002883400000000, -0.0001163000000000 ]  - [  -0.0011560600000000,  0.0004331400000000,  0.0004933100000000 ]  - [   0.0005694300000000,  0.0000752800000000,  0.0001984000000000 ]  - [  -0.0002830000000000,  0.0010256700000000, -0.0001101200000000 ]  - [  -0.0002876900000000, -0.0008810000000000,  0.0004825200000000 ]  - [   0.0042243000000000, -0.0000744500000000, -0.0000079200000000 ]  - [  -0.0019802400000000, -0.0012854300000000,  0.0022161400000000 ]  - [  -0.0019709400000000,  0.0010754000000000, -0.0021992700000000 ]  - [   0.0004074200000000, -0.0000968500000000,  0.0000077000000000 ]  - [  -0.0002114000000000, -0.0010175600000000,  0.0003843500000000 ]  - [  -0.0001956100000000,  0.0008131400000000, -0.0003795200000000 ]  - [   0.0018707200000000, -0.0001056200000000, -0.0000015000000000 ]  - [  -0.0008629400000000,  0.0000444400000000,  0.0003690800000000 ]  - [  -0.0008684800000000, -0.0002454200000000, -0.0003631800000000 ]  - [   0.0116198600000000, -0.0001754000000000, -0.0000775900000000 ]  - [  -0.0042368100000000, -0.0027952000000000, -0.0043511200000000 ]  - [  -0.0042141200000000,  0.0025751200000000,  0.0043208200000000 ]  - [   0.0010451800000000, -0.0001022700000000,  0.0000069600000000 ]  - [  -0.0005240600000000, -0.0007532300000000, -0.0003466000000000 ]  - [  -0.0005175600000000,  0.0005557800000000,  0.0003439200000000 ]  - [   0.0044687400000000, -0.0000878000000000,  0.0000026300000000 ]  - [  -0.0021989500000000,  0.0020793300000000, -0.0009699100000000 ]  - [  -0.0021919300000000, -0.0022747000000000,  0.0009716300000000 ]  - [   0.0011534700000000, -0.0005788700000000,  0.0010741400000000 ]  - [  -0.0022374300000000, -0.0000706600000000,  0.0002014000000000 ]  - [   0.0011263400000000,  0.0004335000000000, -0.0007155200000000 ]  - [   0.0005485600000000, -0.0020402900000000,  0.0032828000000000 ]  - [  -0.0011276700000000, -0.0000629900000000,  0.0001948800000000 ]  - [   0.0005305800000000,  0.0019124700000000, -0.0029127700000000 ]  - [   0.0003867300000000,  0.0000095100000000,  0.0002417900000000 ]  - [  -0.0007690100000000, -0.0000696400000000,  0.0001972200000000 ]  - [   0.0003852300000000, -0.0001448700000000,  0.0001331800000000 ]  - [   0.0330366600000000, -0.0108119100000000,  0.0068084100000000 ]  - [  -0.0130509200000000, -0.0000578100000000,  0.0001869300000000 ]  - [   0.0312349200000000,  0.0093411800000000, -0.0055943000000000 ]  - [   0.0010826900000000, -0.0090076200000000, -0.0042723600000000 ]  - [  -0.0022901000000000, -0.0000769900000000,  0.0001991600000000 ]  - [   0.0010638900000000,  0.0088393200000000,  0.0046260600000000 ]  - [   0.0008381300000000,  0.0003912100000000, -0.0000301900000000 ]  - [  -0.0016940700000000, -0.0000644600000000,  0.0001936600000000 ]  - [   0.0008381600000000, -0.0005159000000000,  0.0003941700000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0000000000000000, -0.1354082200000000, -0.0092216600000000 ]  - [   0.0001513900000000, -0.0196793600000000,  0.0042214400000000 ]  - [  -0.0001513900000000, -0.0196793600000000,  0.0042214400000000 ]  - [   0.0000000000000000,  0.0094890200000000, -0.0005099400000000 ]  - [   0.0032246000000000,  0.0041979100000000, -0.0005096300000000 ]  - [  -0.0032246000000000,  0.0041979100000000, -0.0005096300000000 ]  - [   0.0000000000000000,  0.0094387600000000, -0.0003609600000000 ]  - [  -0.0027475700000000,  0.0041891000000000, -0.0004146500000000 ]  - [   0.0027475700000000,  0.0041891000000000, -0.0004146500000000 ]  - [   0.0000000000000000, -0.0069748600000000,  0.0015350100000000 ]  - [  -0.0001959500000000, -0.0047250900000000, -0.0007302200000000 ]  - [   0.0001959500000000, -0.0047250900000000, -0.0007302200000000 ]  - [   0.0000000000000000,  0.0025654100000000,  0.0004816200000000 ]  - [   0.0007558800000000,  0.0018878500000000,  0.0003410000000000 ]  - [  -0.0007558800000000,  0.0018878500000000,  0.0003410000000000 ]  - 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