# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/193a18d9-45e1-4847-86c6-9e6f9bf15e53/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 RbAuBr3 / C2/m (12) / materials id 27300](https://mdr.nims.go.jp/datasets/8149bc0c-8e36-4e8d-9df6-43de922b1726)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "C2/m"  number: 12  Hall_symbol: "-C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.448627165000000,    -3.696705790000000,    -0.018345280000000 ] # a  - [     6.448627165000000,     3.696705790000000,    -0.018345280000000 ] # b  - [    -3.958724090000000,     0.000000000000000,     6.759365400000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.214032180000000,  0.739959920000000,  0.203281320000000 ]    mass: 79.904000  - symbol: Br # 2    coordinates: [  0.260040080000000,  0.785967820000000,  0.796718680000000 ]    mass: 79.904000  - symbol: Br # 3    coordinates: [  0.785967820000000,  0.260040080000000,  0.796718680000000 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.739959920000000,  0.214032180000000,  0.203281320000000 ]    mass: 79.904000  - symbol: Br # 5    coordinates: [  0.719056380000000,  0.719056380000000,  0.665537880000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.280943620000000,  0.280943620000000,  0.334462120000000 ]    mass: 79.904000  - symbol: Rb # 7    coordinates: [  0.264376970000000,  0.264376970000000,  0.769542460000000 ]    mass: 85.467800  - symbol: Rb # 8    coordinates: [  0.735623030000000,  0.735623030000000,  0.230457540000000 ]    mass: 85.467800  - symbol: Au # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569  - symbol: Au # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569  reciprocal_lattice: # without 2pi  - [     0.077665282499332,    -0.135255556812921,     0.045485841731054 ] # a*  - [     0.077665282499332,     0.135255556812921,     0.045485841731054 ] # b*  - [     0.000421575479180,     0.000000000000000,     0.148189784355375 ] # c*unit_cell:  lattice:  - [    12.897254330000001,     0.000000000000000,    -0.036690560000000 ] # a  - [     0.000000000000000,     7.393411580000000,     0.000000000000000 ] # b  - [    -3.958724090000000,     0.000000000000000,     6.759365400000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.476996050000000,  0.262963870000000,  0.203281320000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.023003950000000,  0.762963870000000,  0.796718680000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.023003950000000,  0.237036130000000,  0.796718680000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.476996050000000,  0.737036130000000,  0.203281320000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.219056380000000,  0.500000000000000,  0.665537880000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.280943620000000,  0.000000000000000,  0.334462120000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.976996050000000,  0.762963870000000,  0.203281320000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 8    coordinates: [  0.523003950000000,  0.262963870000000,  0.796718680000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 9    coordinates: [  0.523003950000000,  0.737036130000000,  0.796718680000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 10    coordinates: [  0.976996050000000,  0.237036130000000,  0.203281320000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 11    coordinates: [  0.719056380000000,  0.000000000000000,  0.665537880000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 12    coordinates: [  0.780943620000000,  0.500000000000000,  0.334462120000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Rb # 13    coordinates: [  0.264376970000000,  0.000000000000000,  0.769542460000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 14    coordinates: [  0.235623030000000,  0.500000000000000,  0.230457540000000 ]    mass: 85.467800    reduced_to: 14  - symbol: Rb # 15    coordinates: [  0.764376970000000,  0.500000000000000,  0.769542460000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 16    coordinates: [  0.735623030000000,  0.000000000000000,  0.230457540000000 ]    mass: 85.467800    reduced_to: 14  - symbol: Au # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 17  - symbol: Au # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 18  - symbol: Au # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 17  - symbol: Au # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 18supercell:  lattice:  - [    12.897254330000001,     0.000000000000000,    -0.036690560000000 ] # a  - [     0.000000000000000,    14.786823160000001,     0.000000000000000 ] # b  - [    -7.917448180000000,     0.000000000000000,    13.518730800000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.476996050000000,  0.131481935000000,  0.101640660000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.476996050000000,  0.631481935000000,  0.101640660000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 3    coordinates: [  0.476996050000000,  0.131481935000000,  0.601640660000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 4    coordinates: [  0.476996050000000,  0.631481935000000,  0.601640660000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 5    coordinates: [  0.023003950000000,  0.381481935000000,  0.398359340000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.023003950000000,  0.881481935000000,  0.398359340000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 7    coordinates: [  0.023003950000000,  0.381481935000000,  0.898359340000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 8    coordinates: [  0.023003950000000,  0.881481935000000,  0.898359340000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 9    coordinates: [  0.023003950000000,  0.118518065000000,  0.398359340000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.023003950000000,  0.618518065000000,  0.398359340000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 11    coordinates: [  0.023003950000000,  0.118518065000000,  0.898359340000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 12    coordinates: [  0.023003950000000,  0.618518065000000,  0.898359340000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 13    coordinates: [  0.476996050000000,  0.368518065000000,  0.101640660000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.476996050000000,  0.868518065000000,  0.101640660000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 15    coordinates: [  0.476996050000000,  0.368518065000000,  0.601640660000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 16    coordinates: [  0.476996050000000,  0.868518065000000,  0.601640660000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 17    coordinates: [  0.219056380000000,  0.250000000000000,  0.332768940000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.219056380000000,  0.750000000000000,  0.332768940000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 19    coordinates: [  0.219056380000000,  0.250000000000000,  0.832768940000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 20    coordinates: [  0.219056380000000,  0.750000000000000,  0.832768940000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 21    coordinates: [  0.280943620000000,  0.000000000000000,  0.167231060000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.280943620000000,  0.500000000000000,  0.167231060000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 23    coordinates: [  0.280943620000000,  0.000000000000000,  0.667231060000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 24    coordinates: [  0.280943620000000,  0.500000000000000,  0.667231060000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 25    coordinates: [  0.976996050000000,  0.381481935000000,  0.101640660000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 26    coordinates: [  0.976996050000000,  0.881481935000000,  0.101640660000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 27    coordinates: [  0.976996050000000,  0.381481935000000,  0.601640660000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 28    coordinates: [  0.976996050000000,  0.881481935000000,  0.601640660000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 29    coordinates: [  0.523003950000000,  0.131481935000000,  0.398359340000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 30    coordinates: [  0.523003950000000,  0.631481935000000,  0.398359340000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 31    coordinates: [  0.523003950000000,  0.131481935000000,  0.898359340000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 32    coordinates: [  0.523003950000000,  0.631481935000000,  0.898359340000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 33    coordinates: [  0.523003950000000,  0.368518065000000,  0.398359340000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 34    coordinates: [  0.523003950000000,  0.868518065000000,  0.398359340000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 35    coordinates: [  0.523003950000000,  0.368518065000000,  0.898359340000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 36    coordinates: [  0.523003950000000,  0.868518065000000,  0.898359340000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 37    coordinates: [  0.976996050000000,  0.118518065000000,  0.101640660000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 38    coordinates: [  0.976996050000000,  0.618518065000000,  0.101640660000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 39    coordinates: [  0.976996050000000,  0.118518065000000,  0.601640660000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 40    coordinates: [  0.976996050000000,  0.618518065000000,  0.601640660000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 41    coordinates: [  0.719056380000000,  0.000000000000000,  0.332768940000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 42    coordinates: [  0.719056380000000,  0.500000000000000,  0.332768940000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 43    coordinates: [  0.719056380000000,  0.000000000000000,  0.832768940000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 44    coordinates: [  0.719056380000000,  0.500000000000000,  0.832768940000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 45    coordinates: [  0.780943620000000,  0.250000000000000,  0.167231060000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 46    coordinates: [  0.780943620000000,  0.750000000000000,  0.167231060000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 47    coordinates: [  0.780943620000000,  0.250000000000000,  0.667231060000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 48    coordinates: [  0.780943620000000,  0.750000000000000,  0.667231060000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Rb # 49    coordinates: [  0.264376970000000,  0.000000000000000,  0.384771230000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 50    coordinates: [  0.264376970000000,  0.500000000000000,  0.384771230000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 51    coordinates: [  0.264376970000000,  0.000000000000000,  0.884771230000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 52    coordinates: [  0.264376970000000,  0.500000000000000,  0.884771230000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 53    coordinates: [  0.235623030000000,  0.250000000000000,  0.115228770000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 54    coordinates: [  0.235623030000000,  0.750000000000000,  0.115228770000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 55    coordinates: [  0.235623030000000,  0.250000000000000,  0.615228770000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 56    coordinates: [  0.235623030000000,  0.750000000000000,  0.615228770000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 57    coordinates: [  0.764376970000000,  0.250000000000000,  0.384771230000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 58    coordinates: [  0.764376970000000,  0.750000000000000,  0.384771230000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 59    coordinates: [  0.764376970000000,  0.250000000000000,  0.884771230000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 60    coordinates: [  0.764376970000000,  0.750000000000000,  0.884771230000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 61    coordinates: [  0.735623030000000,  0.000000000000000,  0.115228770000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 62    coordinates: [  0.735623030000000,  0.500000000000000,  0.115228770000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 63    coordinates: [  0.735623030000000,  0.000000000000000,  0.615228770000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 64    coordinates: [  0.735623030000000,  0.500000000000000,  0.615228770000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Au # 65    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 66    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 67    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 68    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 69    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 70    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 71    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 74    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 75    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 76    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 77    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 78    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 79    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 80    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 69born_effective_charge:- # 1 (Br)  - [ -0.742363960000000, -0.301323060000000, -0.565708960000000 ]  - [ -0.736556990000000, -0.336787060000000, -0.351192790000000 ]  - [  0.364834200000000,  0.494300130000000,  0.413797460000000 ]- # 2 (Br)  - [ -0.742363960000000,  0.301323060000000, -0.565708960000000 ]  - [  0.736556990000000, -0.336787060000000,  0.351192790000000 ]  - [  0.364834200000000, -0.494300130000000,  0.413797460000000 ]- # 3 (Br)  - [ -0.742363960000000, -0.301323060000000, -0.565708960000000 ]  - [ -0.736556990000000, -0.336787060000000, -0.351192790000000 ]  - [  0.364834200000000,  0.494300130000000,  0.413797460000000 ]- # 4 (Br)  - [ -0.742363960000000,  0.301323060000000, -0.565708960000000 ]  - [  0.736556990000000, -0.336787060000000,  0.351192790000000 ]  - [  0.364834200000000, -0.494300130000000,  0.413797460000000 ]- # 5 (Br)  - [ -1.481695160000000, -0.000000000000000,  0.192533760000000 ]  - [ -0.000000000000000, -1.158635890000000,  0.000000000000000 ]  - [ -0.099697640000000, -0.000000000000000, -1.266613180000000 ]- # 6 (Br)  - [ -1.481695160000000, -0.000000000000000,  0.192533760000000 ]  - [ -0.000000000000000, -1.158635890000000,  0.000000000000000 ]  - [ -0.099697640000000, -0.000000000000000, -1.266613180000000 ]- # 7 (Rb)  - [  1.390030500000000,  0.000000000000000,  0.014021350000000 ]  - [  0.000000000000000,  1.337869510000000,  0.000000000000000 ]  - [ -0.044362030000000, -0.000000000000000,  1.176494540000000 ]- # 8 (Rb)  - [  1.390030500000000,  0.000000000000000,  0.014021350000000 ]  - [  0.000000000000000,  1.337869510000000,  0.000000000000000 ]  - [ -0.044362030000000, -0.000000000000000,  1.176494540000000 ]- # 9 (Au)  - [  1.725170370000000, -0.000000000000000, -0.292026010000000 ]  - [ -0.000000000000000,  2.551038390000000, -0.000000000000000 ]  - [ -1.921324220000000, -0.000000000000000,  0.922530860000000 ]- # 10 (Au)  - [  1.427614800000000,  0.000000000000000,  2.141751650000000 ]  - [  0.000000000000000, -1.562357380000000,  0.000000000000000 ]  - [  0.750106740000000,  0.000000000000000, -2.397483450000000 ]dielectric_constant:  - [  8.420828410000000,  0.000000000000000, -7.316056240000000 ]  - [  0.000000000000000, 13.482187570000001,  0.000000000000000 ]  - [ -7.316041200000000,  0.000000000000000, 16.949159949999999 ]displacements:- atom:    1  displacement:    [   0.0099999595348159,  0.0000000000000000, -0.0000284482344786 ]  forces:  - [   0.0445915300000000,  0.1479828100000000, -0.1538562700000000 ]  - [   0.0693452200000000,  0.1702558600000000, -0.1753006300000000 ]  - [   0.0693675900000000,  0.1703102500000000, -0.1753529300000000 ]  - [   0.0697493600000000,  0.1699909700000000, -0.1746259600000000 ]  - [  -0.0694480500000000,  0.1702117900000000,  0.1753086200000000 ]  - [  -0.0694484100000000,  0.1701989300000000,  0.1753077700000000 ]  - [  -0.0693862400000000,  0.1701014200000000,  0.1753784800000000 ]  - [  -0.0693858900000000,  0.1701542400000000,  0.1752476400000000 ]  - [  -0.0694308600000000, -0.1702210900000000,  0.1753497100000000 ]  - [  -0.0694870300000000, -0.1702528300000000,  0.1753393700000000 ]  - [  -0.0692333900000000, -0.1700939400000000,  0.1753758900000000 ]  - [  -0.0694038200000000, -0.1701816200000000,  0.1753661400000000 ]  - [   0.0678072500000000, -0.1700491800000000, -0.1743880900000000 ]  - [   0.0692096800000000, -0.1696541400000000, -0.1747755300000000 ]  - [   0.0695392000000000, -0.1700354500000000, -0.1751894500000000 ]  - [   0.0691557000000000, -0.1702245900000000, -0.1752969300000000 ]  - [   0.0125854800000000, -0.0000604600000000,  0.0191325700000000 ]  - [   0.0123568500000000,  0.0000079400000000,  0.0191534800000000 ]  - [   0.0125968800000000, -0.0002220500000000,  0.0196199300000000 ]  - [   0.0124331100000000,  0.0000677800000000,  0.0192076100000000 ]  - [  -0.0095793000000000,  0.0015521900000000, -0.0195866900000000 ]  - [  -0.0125619000000000, -0.0000839700000000, -0.0191790300000000 ]  - [  -0.0125497600000000,  0.0000654200000000, -0.0190183600000000 ]  - [  -0.0123421500000000,  0.0001081100000000, -0.0194187500000000 ]  - [   0.0695466300000000,  0.1701714200000000, -0.1752948200000000 ]  - [   0.0695479900000000,  0.1702163100000000, -0.1753356700000000 ]  - [   0.0694530300000000,  0.1702185500000000, -0.1753298200000000 ]  - [   0.0694534500000000,  0.1702094700000000, -0.1753015200000000 ]  - [  -0.0691693900000000,  0.1701538200000000,  0.1750244300000000 ]  - [  -0.0696023700000000,  0.1700369600000000,  0.1752295200000000 ]  - [  -0.0668814500000000,  0.1695789000000000,  0.1705957600000000 ]  - [  -0.0692827300000000,  0.1702658700000000,  0.1753440800000000 ]  - [  -0.0695509000000000, -0.1701287500000000,  0.1752563700000000 ]  - [  -0.0688987300000000, -0.1706193700000000,  0.1757586600000000 ]  - [  -0.0720076900000000, -0.1701074000000000,  0.1756611000000000 ]  - [  -0.0696258000000000, -0.1701934200000000,  0.1753227200000000 ]  - [   0.0695006400000000, -0.1701104400000000, -0.1752477000000000 ]  - [   0.0694514000000000, -0.1702062700000000, -0.1752888800000000 ]  - [   0.0694180300000000, -0.1701713000000000, -0.1752648600000000 ]  - [   0.0693988700000000, -0.1701569200000000, -0.1753009300000000 ]  - [   0.0113455600000000,  0.0002892800000000,  0.0182071700000000 ]  - [   0.0123353900000000,  0.0000193500000000,  0.0192582100000000 ]  - [   0.0122699600000000,  0.0000729300000000,  0.0192674100000000 ]  - [   0.0125410700000000,  0.0000543400000000,  0.0190250800000000 ]  - [  -0.0100602800000000,  0.0004226500000000, -0.0180892700000000 ]  - [  -0.0123545700000000, -0.0000205000000000, -0.0191762800000000 ]  - [  -0.0123175000000000,  0.0000004900000000, -0.0191855000000000 ]  - [  -0.0124109100000000,  0.0000081000000000, -0.0192156400000000 ]  - [   0.0008653900000000, -0.0000149600000000, -0.0048547600000000 ]  - [   0.0008183800000000, -0.0000049100000000, -0.0048627800000000 ]  - [   0.0011134200000000, -0.0000866500000000, -0.0046265700000000 ]  - [   0.0010179700000000,  0.0000617000000000, -0.0049198200000000 ]  - [   0.0002018100000000, -0.0006726500000000,  0.0050533500000000 ]  - [  -0.0008544300000000, -0.0000195700000000,  0.0048840700000000 ]  - [  -0.0007706400000000,  0.0000838200000000,  0.0048587300000000 ]  - [  -0.0008370700000000, -0.0000636900000000,  0.0049002700000000 ]  - [   0.0009204400000000, -0.0000649600000000, -0.0050329800000000 ]  - [   0.0008290800000000, -0.0000182100000000, -0.0048822400000000 ]  - [   0.0007183700000000,  0.0001397100000000, -0.0048720800000000 ]  - [   0.0008023600000000, -0.0000817700000000, -0.0048860900000000 ]  - [  -0.0000539000000000, -0.0003481300000000,  0.0049627100000000 ]  - [  -0.0008446800000000, -0.0000582900000000,  0.0047494300000000 ]  - [  -0.0008863600000000, -0.0000413900000000,  0.0048043900000000 ]  - [  -0.0008787500000000,  0.0000212100000000,  0.0049280300000000 ]  - [   0.0208471100000000,  0.0188600600000000, -0.0175220300000000 ]  - [   0.0001489200000000,  0.0000110300000000, -0.0003155500000000 ]  - [  -0.0000666700000000,  0.0001582800000000,  0.0000169800000000 ]  - [  -0.0003081100000000, -0.0002990800000000, -0.0000882700000000 ]  - [  -0.0007188500000000,  0.0004522900000000, -0.0012089400000000 ]  - [  -0.0001551300000000,  0.0001340600000000,  0.0006789300000000 ]  - [  -0.0001681300000000,  0.0005657000000000,  0.0010156500000000 ]  - [   0.0005228100000000,  0.0011648000000000, -0.0021330100000000 ]  - [  -0.0001592600000000, -0.0001477700000000,  0.0001041500000000 ]  - [  -0.0000500100000000,  0.0000523000000000,  0.0000275700000000 ]  - [   0.0000898000000000, -0.0000107700000000,  0.0000122400000000 ]  - [   0.0000627500000000, -0.0000134700000000,  0.0000074800000000 ]  - [  -0.0004722500000000,  0.0002984800000000, -0.0003246700000000 ]  - [  -0.0000044300000000,  0.0000341500000000, -0.0000533000000000 ]  - [  -0.0002930300000000, -0.0000273800000000, -0.0000900500000000 ]  - [  -0.0000177200000000,  0.0000035800000000, -0.0000490500000000 ]- atom:    1  displacement:    [  -0.0099999595348159,  0.0000000000000000,  0.0000284482344786 ]  forces:  - [   0.0941902700000000,  0.1919414600000000, -0.1963284300000000 ]  - [   0.0695296500000000,  0.1701061500000000, -0.1752823000000000 ]  - [   0.0695082600000000,  0.1700552000000000, -0.1752328000000000 ]  - [   0.0690955400000000,  0.1703399100000000, -0.1759430600000000 ]  - [  -0.0694246100000000,  0.1701536100000000,  0.1752724300000000 ]  - [  -0.0694250200000000,  0.1701672800000000,  0.1752738200000000 ]  - [  -0.0694874900000000,  0.1702654400000000,  0.1752028500000000 ]  - [  -0.0694863500000000,  0.1702116000000000,  0.1753335500000000 ]  - [  -0.0694425000000000, -0.1701428300000000,  0.1752308700000000 ]  - [  -0.0693869400000000, -0.1701123300000000,  0.1752424400000000 ]  - [  -0.0696409900000000, -0.1702719700000000,  0.1752056300000000 ]  - [  -0.0694694100000000, -0.1701821000000000,  0.1752139000000000 ]  - [   0.0710598900000000, -0.1703248600000000, -0.1761768200000000 ]  - [   0.0696595300000000, -0.1707057900000000, -0.1758089500000000 ]  - [   0.0693279200000000, -0.1703302500000000, -0.1753971600000000 ]  - [   0.0697223600000000, -0.1701377400000000, -0.1752954000000000 ]  - [   0.0122403100000000,  0.0000594700000000,  0.0192599500000000 ]  - [   0.0124663700000000, -0.0000082000000000,  0.0192369900000000 ]  - [   0.0122369100000000,  0.0002221100000000,  0.0187754200000000 ]  - [   0.0123927300000000, -0.0000673400000000,  0.0191838200000000 ]  - [  -0.0153213800000000, -0.0015846500000000, -0.0187983800000000 ]  - [  -0.0122621500000000,  0.0000844500000000, -0.0192138000000000 ]  - [  -0.0122762600000000, -0.0000643300000000, -0.0193713800000000 ]  - [  -0.0124938400000000, -0.0001124900000000, -0.0189674200000000 ]  - [   0.0693232400000000,  0.1701931200000000, -0.1752863100000000 ]  - [   0.0693247700000000,  0.1701478800000000, -0.1752466000000000 ]  - [   0.0694191400000000,  0.1701460400000000, -0.1752526400000000 ]  - [   0.0694193700000000,  0.1701555700000000, -0.1752799000000000 ]  - [  -0.0697073000000000,  0.1702021300000000,  0.1755537100000000 ]  - [  -0.0692652300000000,  0.1703385400000000,  0.1753523800000000 ]  - [  -0.0719646400000000,  0.1707951800000000,  0.1799176800000000 ]  - [  -0.0695958200000000,  0.1701008900000000,  0.1752378400000000 ]  - [  -0.0693190200000000, -0.1702389500000000,  0.1753249400000000 ]  - [  -0.0699748800000000, -0.1697082500000000,  0.1747671500000000 ]  - [  -0.0668801000000000, -0.1701934000000000,  0.1748515600000000 ]  - [  -0.0692449900000000, -0.1701693400000000,  0.1752555100000000 ]  - [   0.0693705800000000, -0.1702541800000000, -0.1753341400000000 ]  - [   0.0694209400000000, -0.1701603800000000, -0.1752937000000000 ]  - [   0.0694543700000000, -0.1701945600000000, -0.1753167800000000 ]  - [   0.0694737600000000, -0.1702086300000000, -0.1752806000000000 ]  - [   0.0134750000000000, -0.0002880900000000,  0.0201806800000000 ]  - [   0.0124918100000000, -0.0000208800000000,  0.0191312000000000 ]  - [   0.0125545700000000, -0.0000719600000000,  0.0191244500000000 ]  - [   0.0122788400000000, -0.0000587400000000,  0.0193736600000000 ]  - [  -0.0147293300000000, -0.0004072800000000, -0.0202894100000000 ]  - [  -0.0124707400000000,  0.0000200100000000, -0.0192147900000000 ]  - [  -0.0125063700000000, -0.0000004900000000, -0.0192051100000000 ]  - [  -0.0124111500000000, -0.0000070900000000, -0.0191746200000000 ]  - [   0.0008373700000000,  0.0000146000000000, -0.0049014000000000 ]  - [   0.0008854900000000,  0.0000063800000000, -0.0048906700000000 ]  - [   0.0005869100000000,  0.0000807600000000, -0.0051346900000000 ]  - [   0.0006817800000000, -0.0000599300000000, -0.0048377500000000 ]  - [  -0.0019863300000000,  0.0007240900000000,  0.0047082000000000 ]  - [  -0.0008476600000000,  0.0000194000000000,  0.0048730900000000 ]  - [  -0.0009307800000000, -0.0000830300000000,  0.0048952100000000 ]  - [  -0.0008619600000000,  0.0000624900000000,  0.0048552000000000 ]  - [   0.0007814800000000,  0.0000667900000000, -0.0047208500000000 ]  - [   0.0008710200000000,  0.0000170900000000, -0.0048744700000000 ]  - [   0.0009873800000000, -0.0001406600000000, -0.0048848600000000 ]  - [   0.0008994800000000,  0.0000823100000000, -0.0048716200000000 ]  - [  -0.0015894300000000,  0.0003135600000000,  0.0047951400000000 ]  - [  -0.0008562000000000,  0.0000600600000000,  0.0050097900000000 ]  - [  -0.0008169300000000,  0.0000410500000000,  0.0049516600000000 ]  - [  -0.0008259700000000, -0.0000193700000000,  0.0048258600000000 ]  - [  -0.0207177100000000, -0.0184661600000000,  0.0171700200000000 ]  - [  -0.0001436800000000, -0.0000119000000000,  0.0003142500000000 ]  - [   0.0000711100000000, -0.0001599900000000, -0.0000182900000000 ]  - [   0.0003284500000000,  0.0003170300000000,  0.0000903700000000 ]  - [   0.0007517900000000, -0.0004762900000000,  0.0012895900000000 ]  - [   0.0001592300000000, -0.0001362000000000, -0.0006946500000000 ]  - [   0.0001704100000000, -0.0005576800000000, -0.0010118100000000 ]  - [  -0.0005272800000000, -0.0011897400000000,  0.0021880900000000 ]  - [   0.0001617300000000,  0.0001486600000000, -0.0001027300000000 ]  - [   0.0000502800000000, -0.0000525600000000, -0.0000270000000000 ]  - [  -0.0000894500000000,  0.0000100000000000, -0.0000122500000000 ]  - [  -0.0000620700000000,  0.0000142900000000, -0.0000073000000000 ]  - [   0.0004720700000000, -0.0002931100000000,  0.0003216800000000 ]  - [   0.0000055200000000, -0.0000339200000000,  0.0000533700000000 ]  - [   0.0002892100000000,  0.0000264500000000,  0.0000891800000000 ]  - [   0.0000151000000000, -0.0000034100000000,  0.0000477100000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0471277800000000,  0.1177606900000000, -0.1474506200000000 ]  - [   0.0695116600000000,  0.1700248400000000, -0.1753500000000000 ]  - [   0.0695629300000000,  0.1702539500000000, -0.1754624800000000 ]  - [   0.0692618200000000,  0.1693090500000000, -0.1740017300000000 ]  - [  -0.0694526100000000,  0.1701910800000000,  0.1752876200000000 ]  - [  -0.0694660900000000,  0.1701914000000000,  0.1752604600000000 ]  - [  -0.0694077800000000,  0.1701840900000000,  0.1753025500000000 ]  - [  -0.0693544700000000,  0.1701839900000000,  0.1752664900000000 ]  - [  -0.0694759700000000, -0.1702316300000000,  0.1753000100000000 ]  - [  -0.0695072700000000, -0.1702356800000000,  0.1753089700000000 ]  - [  -0.0693474000000000, -0.1702153300000000,  0.1752879600000000 ]  - [  -0.0694356900000000, -0.1702585300000000,  0.1754125000000000 ]  - [   0.0693043200000000, -0.1610741100000000, -0.1739148400000000 ]  - [   0.0689179200000000, -0.1681762600000000, -0.1746103000000000 ]  - [   0.0692903200000000, -0.1699569500000000, -0.1752889200000000 ]  - [   0.0694802500000000, -0.1701623100000000, -0.1753234300000000 ]  - [   0.0122876800000000, -0.0000381500000000,  0.0191709700000000 ]  - [   0.0123243800000000,  0.0000457300000000,  0.0191231600000000 ]  - [   0.0118297900000000, -0.0000097500000000,  0.0185046500000000 ]  - [   0.0124271500000000,  0.0000534200000000,  0.0192273000000000 ]  - [  -0.0084761800000000,  0.0017921800000000, -0.0193182000000000 ]  - [  -0.0121485400000000, -0.0001447400000000, -0.0193055300000000 ]  - [  -0.0125553600000000, -0.0000081900000000, -0.0191150600000000 ]  - [  -0.0124272800000000, -0.0000263600000000, -0.0190058200000000 ]  - [   0.0694715000000000,  0.1702568200000000, -0.1753188200000000 ]  - [   0.0694262300000000,  0.1702571500000000, -0.1752929100000000 ]  - [   0.0694635500000000,  0.1702508000000000, -0.1753620600000000 ]  - [   0.0694726400000000,  0.1702506000000000, -0.1753161500000000 ]  - [  -0.0694096600000000,  0.1697173000000000,  0.1746890800000000 ]  - [  -0.0692848900000000,  0.1702047800000000,  0.1755487000000000 ]  - [  -0.0688435000000000,  0.1673201000000000,  0.1745019400000000 ]  - [  -0.0695174200000000,  0.1703469600000000,  0.1753903300000000 ]  - [  -0.0693813600000000, -0.1703516700000000,  0.1754226800000000 ]  - [  -0.0698778000000000, -0.1696139600000000,  0.1749991700000000 ]  - [  -0.0693454600000000, -0.1736751300000000,  0.1759828600000000 ]  - [  -0.0694483800000000, -0.1701920900000000,  0.1752732900000000 ]  - [   0.0693655200000000, -0.1702020800000000, -0.1752814600000000 ]  - [   0.0694604000000000, -0.1701687900000000, -0.1752467700000000 ]  - [   0.0694250200000000, -0.1702011300000000, -0.1752707600000000 ]  - [   0.0694109200000000, -0.1701796400000000, -0.1753247800000000 ]  - [   0.0103493800000000,  0.0012755300000000,  0.0162873300000000 ]  - [   0.0124345500000000, -0.0001376400000000,  0.0190162000000000 ]  - [   0.0124832600000000, -0.0000085400000000,  0.0192737200000000 ]  - [   0.0123554900000000,  0.0001611800000000,  0.0190540300000000 ]  - [  -0.0112976300000000, -0.0000002600000000, -0.0185669100000000 ]  - [  -0.0124339000000000,  0.0000767700000000, -0.0192192000000000 ]  - [  -0.0123108800000000, -0.0000211200000000, -0.0191451400000000 ]  - [  -0.0123090700000000,  0.0000027600000000, -0.0191475300000000 ]  - [   0.0009257200000000, -0.0000041700000000, -0.0048063700000000 ]  - [   0.0008783700000000, -0.0000035500000000, -0.0047393200000000 ]  - [   0.0009616400000000,  0.0003496000000000, -0.0042628900000000 ]  - [   0.0009236900000000,  0.0000553300000000, -0.0050166600000000 ]  - [  -0.0020743500000000,  0.0006962200000000,  0.0050179300000000 ]  - [  -0.0008480000000000, -0.0000504400000000,  0.0049012900000000 ]  - [  -0.0007870600000000,  0.0001260300000000,  0.0048679500000000 ]  - [  -0.0007724700000000, -0.0000926900000000,  0.0048799000000000 ]  - [   0.0007332900000000, -0.0000145900000000, -0.0048919300000000 ]  - [   0.0007867000000000, -0.0000383900000000, -0.0048528500000000 ]  - [   0.0008364800000000,  0.0001825900000000, -0.0049456100000000 ]  - [   0.0008279700000000, -0.0000976600000000, -0.0049533900000000 ]  - [  -0.0009187400000000,  0.0000041800000000,  0.0050312300000000 ]  - [  -0.0007875300000000,  0.0000339900000000,  0.0047660800000000 ]  - [  -0.0009065800000000, -0.0000228400000000,  0.0048322000000000 ]  - [  -0.0009787900000000,  0.0000200000000000,  0.0048958700000000 ]  - [   0.0190095000000000,  0.0429595500000000, -0.0236971700000000 ]  - [   0.0004071600000000,  0.0001744400000000, -0.0004740600000000 ]  - [   0.0000825600000000,  0.0000091200000000,  0.0000259200000000 ]  - [   0.0001093400000000,  0.0001403800000000, -0.0002487900000000 ]  - [   0.0010411000000000,  0.0000400900000000, -0.0002855700000000 ]  - [   0.0002043500000000, -0.0008110600000000, -0.0014461900000000 ]  - [   0.0000330100000000, -0.0001759300000000,  0.0000506100000000 ]  - [   0.0003743400000000,  0.0015301300000000, -0.0017221700000000 ]  - [  -0.0001070200000000,  0.0000065600000000, -0.0001181000000000 ]  - [  -0.0000268600000000,  0.0000021600000000, -0.0000206900000000 ]  - [   0.0001586400000000,  0.0000151400000000,  0.0001321500000000 ]  - [  -0.0000087300000000, -0.0000091900000000,  0.0000074100000000 ]  - [   0.0000495000000000,  0.0000816900000000, -0.0000489300000000 ]  - [   0.0000810000000000,  0.0000062100000000,  0.0000301300000000 ]  - [  -0.0000521400000000,  0.0000655800000000, -0.0000961500000000 ]  - [  -0.0000859500000000,  0.0000003700000000, -0.0000643700000000 ]- atom:    1  displacement:    [   0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0909402000000000,  0.2212976700000000, -0.2020601200000000 ]  - 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