# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a7f9e308-f1d6-4142-8265-79e686516180/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 USeO5 / P2_1/m (11) / materials id 27723](https://mdr.nims.go.jp/datasets/3469f734-3130-46d3-976a-d73e90440118)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P2_1/m"  number: 11  Hall_symbol: "-P 2yb"supercell_matrix:- [   3,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.164786829999999,     0.000000000000000,    -0.036370350000000 ] # a  - [     0.000000000000000,     9.386547150000000,     0.000000000000000 ] # b  - [    -0.897740970000000,     0.000000000000000,     5.354151610000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.066714180000000,  0.591140840000000,  0.296859810000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.933285820000000,  0.091140840000000,  0.703140190000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.933285820000000,  0.408859160000000,  0.703140190000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.066714180000000,  0.908859160000000,  0.296859810000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.979508290000000,  0.750000000000000,  0.782501060000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.020491710000000,  0.250000000000000,  0.217498940000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.481057700000000,  0.894932990000000,  0.875649540000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.518942300000000,  0.394932990000000,  0.124350460000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.518942300000000,  0.105067010000000,  0.124350460000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.481057700000000,  0.605067010000000,  0.875649540000000 ]    mass: 15.999400  - symbol: Se # 11    coordinates: [  0.645048220000000,  0.250000000000000,  0.318514250000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.354951780000000,  0.750000000000000,  0.681485750000000 ]    mass: 78.960000  - symbol: U  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910  - symbol: U  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910  reciprocal_lattice: # without 2pi  - [     0.240460421516541,     0.000000000000000,     0.040318464582827 ] # a*  - [     0.000000000000000,     0.106535447382268,     0.000000000000000 ] # b*  - [     0.001633429594218,     0.000000000000000,     0.187044833545223 ] # c*unit_cell:  lattice:  - [     4.164786830000000,     0.000000000000000,    -0.036370350000000 ] # a  - [     0.000000000000000,     9.386547150000000,     0.000000000000000 ] # b  - [    -0.897740970000000,     0.000000000000000,     5.354151610000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.066714180000000,  0.591140840000000,  0.296859810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.933285820000000,  0.091140840000000,  0.703140190000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.933285820000000,  0.408859160000000,  0.703140190000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.066714180000000,  0.908859160000000,  0.296859810000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.979508290000000,  0.750000000000000,  0.782501060000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.020491710000000,  0.250000000000000,  0.217498940000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.481057700000000,  0.894932990000000,  0.875649540000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.518942300000000,  0.394932990000000,  0.124350460000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.518942300000000,  0.105067010000000,  0.124350460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.481057700000000,  0.605067010000000,  0.875649540000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.645048220000000,  0.250000000000000,  0.318514250000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.354951780000000,  0.750000000000000,  0.681485750000000 ]    mass: 78.960000    reduced_to: 12  - symbol: U  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 13  - symbol: U  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 14supercell:  lattice:  - [    12.494360489999998,     0.000000000000000,    -0.109111050000000 ] # a  - [     0.000000000000000,     9.386547150000000,     0.000000000000000 ] # b  - [    -1.795481940000000,     0.000000000000000,    10.708303219999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.022238060000000,  0.591140840000000,  0.148429905000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.355571393333333,  0.591140840000000,  0.148429905000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.688904726666667,  0.591140840000000,  0.148429905000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.022238060000000,  0.591140840000000,  0.648429905000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.355571393333333,  0.591140840000000,  0.648429905000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.688904726666667,  0.591140840000000,  0.648429905000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.311095273333333,  0.091140840000000,  0.351570095000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.644428606666667,  0.091140840000000,  0.351570095000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.977761940000000,  0.091140840000000,  0.351570095000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.311095273333333,  0.091140840000000,  0.851570095000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 11    coordinates: [  0.644428606666667,  0.091140840000000,  0.851570095000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 12    coordinates: [  0.977761940000000,  0.091140840000000,  0.851570095000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 13    coordinates: [  0.311095273333333,  0.408859160000000,  0.351570095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.644428606666667,  0.408859160000000,  0.351570095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.977761940000000,  0.408859160000000,  0.351570095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.311095273333333,  0.408859160000000,  0.851570095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.644428606666667,  0.408859160000000,  0.851570095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 18    coordinates: [  0.977761940000000,  0.408859160000000,  0.851570095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 19    coordinates: [  0.022238060000000,  0.908859160000000,  0.148429905000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.355571393333333,  0.908859160000000,  0.148429905000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.688904726666667,  0.908859160000000,  0.148429905000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.022238060000000,  0.908859160000000,  0.648429905000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.355571393333333,  0.908859160000000,  0.648429905000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.688904726666667,  0.908859160000000,  0.648429905000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.326502763333333,  0.750000000000000,  0.391250530000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.659836096666667,  0.750000000000000,  0.391250530000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.993169430000000,  0.750000000000000,  0.391250530000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.326502763333333,  0.750000000000000,  0.891250530000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.659836096666667,  0.750000000000000,  0.891250530000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.993169430000000,  0.750000000000000,  0.891250530000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.006830570000000,  0.250000000000000,  0.108749470000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.340163903333333,  0.250000000000000,  0.108749470000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.673497236666667,  0.250000000000000,  0.108749470000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 34    coordinates: [  0.006830570000000,  0.250000000000000,  0.608749470000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 35    coordinates: [  0.340163903333333,  0.250000000000000,  0.608749470000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 36    coordinates: [  0.673497236666667,  0.250000000000000,  0.608749470000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 37    coordinates: [  0.160352566666667,  0.894932990000000,  0.437824770000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.493685900000000,  0.894932990000000,  0.437824770000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.827019233333333,  0.894932990000000,  0.437824770000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.160352566666667,  0.894932990000000,  0.937824770000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.493685900000000,  0.894932990000000,  0.937824770000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.827019233333333,  0.894932990000000,  0.937824770000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.172980766666667,  0.394932990000000,  0.062175230000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.506314100000000,  0.394932990000000,  0.062175230000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.839647433333333,  0.394932990000000,  0.062175230000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.172980766666667,  0.394932990000000,  0.562175230000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 47    coordinates: [  0.506314100000000,  0.394932990000000,  0.562175230000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 48    coordinates: [  0.839647433333333,  0.394932990000000,  0.562175230000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 49    coordinates: [  0.172980766666667,  0.105067010000000,  0.062175230000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.506314100000000,  0.105067010000000,  0.062175230000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.839647433333333,  0.105067010000000,  0.062175230000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.172980766666667,  0.105067010000000,  0.562175230000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.506314100000000,  0.105067010000000,  0.562175230000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.839647433333333,  0.105067010000000,  0.562175230000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.160352566666667,  0.605067010000000,  0.437824770000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.493685900000000,  0.605067010000000,  0.437824770000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.827019233333333,  0.605067010000000,  0.437824770000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.160352566666667,  0.605067010000000,  0.937824770000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.493685900000000,  0.605067010000000,  0.937824770000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.827019233333333,  0.605067010000000,  0.937824770000000 ]    mass: 15.999400    reduced_to: 55  - symbol: Se # 61    coordinates: [  0.215016073333333,  0.250000000000000,  0.159257125000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 62    coordinates: [  0.548349406666667,  0.250000000000000,  0.159257125000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 63    coordinates: [  0.881682740000000,  0.250000000000000,  0.159257125000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 64    coordinates: [  0.215016073333333,  0.250000000000000,  0.659257125000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 65    coordinates: [  0.548349406666667,  0.250000000000000,  0.659257125000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 66    coordinates: [  0.881682740000000,  0.250000000000000,  0.659257125000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 67    coordinates: [  0.118317260000000,  0.750000000000000,  0.340742875000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 68    coordinates: [  0.451650593333333,  0.750000000000000,  0.340742875000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 69    coordinates: [  0.784983926666667,  0.750000000000000,  0.340742875000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 70    coordinates: [  0.118317260000000,  0.750000000000000,  0.840742875000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 71    coordinates: [  0.451650593333333,  0.750000000000000,  0.840742875000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 72    coordinates: [  0.784983926666667,  0.750000000000000,  0.840742875000000 ]    mass: 78.960000    reduced_to: 67  - symbol: U  # 73    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 73  - symbol: U  # 74    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 73  - symbol: U  # 75    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 73  - symbol: U  # 76    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 73  - symbol: U  # 77    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 73  - symbol: U  # 78    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 73  - symbol: U  # 79    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 79  - symbol: U  # 80    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 79  - symbol: U  # 81    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 79  - symbol: U  # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 79  - symbol: U  # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 79  - symbol: U  # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 79born_effective_charge:- # 1 (O)  - [ -0.710859740000000, -0.185609920000000, -0.233060060000000 ]  - [ -0.133235180000000, -1.342349290000000, -1.221023600000000 ]  - [ -0.211466140000000, -1.113815330000000, -2.672177170000000 ]- # 2 (O)  - [ -0.710859740000000,  0.185609920000000, -0.233060060000000 ]  - [  0.133235180000000, -1.342349290000000,  1.221023600000000 ]  - [ -0.211466140000000,  1.113815330000000, -2.672177170000000 ]- # 3 (O)  - [ -0.710859740000000, -0.185609920000000, -0.233060060000000 ]  - [ -0.133235180000000, -1.342349290000000, -1.221023600000000 ]  - [ -0.211466140000000, -1.113815330000000, -2.672177170000000 ]- # 4 (O)  - [ -0.710859740000000,  0.185609920000000, -0.233060060000000 ]  - [  0.133235180000000, -1.342349290000000,  1.221023600000000 ]  - [ -0.211466140000000,  1.113815330000000, -2.672177170000000 ]- # 5 (O)  - [ -2.924188250000000,  0.000000000000000,  0.755620240000000 ]  - [  0.000000000000000, -2.119521010000000,  0.000000000000000 ]  - [  0.061391150000000,  0.000000000000000, -0.998229280000000 ]- # 6 (O)  - [ -2.924188250000000,  0.000000000000000,  0.755620240000000 ]  - [  0.000000000000000, -2.119521010000000,  0.000000000000000 ]  - [  0.061391150000000,  0.000000000000000, -0.998229280000000 ]- # 7 (O)  - [ -2.856695620000000, -0.555610600000000, -0.420533540000000 ]  - [ -0.431945790000000, -2.630061220000000, -1.701029710000000 ]  - [ -0.097588410000000, -0.898886080000000, -1.243498660000000 ]- # 8 (O)  - [ -2.856695620000000,  0.555610600000000, -0.420533540000000 ]  - [  0.431945790000000, -2.630061220000000,  1.701029710000000 ]  - [ -0.097588410000000,  0.898886080000000, -1.243498660000000 ]- # 9 (O)  - [ -2.856695620000000, -0.555610600000000, -0.420533540000000 ]  - [ -0.431945790000000, -2.630061220000000, -1.701029710000000 ]  - [ -0.097588410000000, -0.898886080000000, -1.243498660000000 ]- # 10 (O)  - [ -2.856695620000000,  0.555610600000000, -0.420533540000000 ]  - [  0.431945790000000, -2.630061220000000,  1.701029710000000 ]  - [ -0.097588410000000,  0.898886080000000, -1.243498660000000 ]- # 11 (Se)  - [  3.898779030000000,  0.000000000000000,  0.348136520000000 ]  - [  0.000000000000000,  4.458575870000000,  0.000000000000000 ]  - [  0.455737330000000,  0.000000000000000,  3.608891380000000 ]- # 12 (Se)  - [  3.898779030000001,  0.000000000000000,  0.348136520000000 ]  - [  0.000000000000000,  4.458575870000000,  0.000000000000000 ]  - [  0.455737330000000,  0.000000000000000,  3.608891380000000 ]- # 13 (U)  - [  6.160519930000001,  0.337935090000000,  0.203430440000000 ]  - [ -0.233548420000000,  5.605766160000000,  0.033899580000000 ]  - [  0.100980620000000,  0.383130330000000,  5.220689570000000 ]- # 14 (U)  - [  6.160519930000002, -0.337935090000000,  0.203430440000000 ]  - [  0.233548420000000,  5.605766160000000, -0.033899580000000 ]  - [  0.100980620000000, -0.383130330000000,  5.220689570000000 ]dielectric_constant:  - [  4.884358910000000,  0.000000000000000,  0.248728900000000 ]  - [  0.000000000000000,  4.786293390000000,  0.000000000000000 ]  - [  0.248729210000000,  0.000000000000000,  4.104903970000000 ]displacements:- atom:    1  displacement:    [   0.0099996187107413,  0.0000000000000000, -0.0000873249093463 ]  forces:  - [  -0.0264717300000000, -0.0010349300000000,  0.0017253100000000 ]  - [   0.0008189600000000, -0.0001759300000000, -0.0001399700000000 ]  - [   0.0008206800000000,  0.0000310300000000,  0.0003120300000000 ]  - [   0.0001125200000000, -0.0002366100000000, -0.0000782600000000 ]  - [   0.0004170700000000,  0.0000592400000000,  0.0004193300000000 ]  - [   0.0004189600000000,  0.0001308500000000,  0.0005907100000000 ]  - [  -0.0001771600000000, -0.0000419000000000, -0.0000619300000000 ]  - [  -0.0002266100000000, -0.0000282300000000, -0.0002189800000000 ]  - [  -0.0005394000000000,  0.0003038900000000, -0.0006775200000000 ]  - [  -0.0002307700000000, -0.0000794100000000, -0.0001435900000000 ]  - [  -0.0001687100000000, -0.0001224800000000,  0.0000460900000000 ]  - [  -0.0004761700000000,  0.0000168500000000, -0.0001788000000000 ]  - [  -0.0000865700000000,  0.0000935700000000,  0.0003758000000000 ]  - [  -0.0001845000000000,  0.0000373900000000, -0.0002728500000000 ]  - [  -0.0005560600000000,  0.0004959500000000, -0.0028363800000000 ]  - [  -0.0000426600000000, -0.0000949900000000, -0.0004039500000000 ]  - [   0.0000675900000000,  0.0003336200000000,  0.0003892900000000 ]  - [  -0.0052528900000000,  0.0001332600000000,  0.0000666000000000 ]  - [  -0.0006128300000000, -0.0000491600000000, -0.0002455300000000 ]  - [   0.0004803300000000,  0.0001917700000000, -0.0000192000000000 ]  - [   0.0004817400000000, -0.0001031000000000,  0.0002464400000000 ]  - [   0.0000917900000000,  0.0001114600000000,  0.0000414800000000 ]  - [   0.0004462600000000, -0.0000686000000000,  0.0004617800000000 ]  - [   0.0004479600000000, -0.0002309900000000,  0.0006259600000000 ]  - [   0.0004791300000000, -0.0000216000000000, -0.0002619500000000 ]  - [   0.0000068800000000, -0.0000533400000000, -0.0005775000000000 ]  - [  -0.0021317100000000, -0.0015318000000000, -0.0012228300000000 ]  - [  -0.0000645500000000,  0.0000802100000000, -0.0005075700000000 ]  - [   0.0000967100000000, -0.0002125900000000, -0.0002648200000000 ]  - [  -0.0018153100000000, -0.0001647100000000, -0.0005163100000000 ]  - [  -0.0008554000000000,  0.0003517500000000,  0.0005509200000000 ]  - [   0.0010591700000000, -0.0002423500000000,  0.0003908500000000 ]  - [   0.0011192800000000,  0.0001794300000000,  0.0000323300000000 ]  - [   0.0001457600000000,  0.0001344700000000,  0.0003960700000000 ]  - [   0.0004720100000000,  0.0000171400000000,  0.0003800600000000 ]  - [   0.0006204300000000,  0.0000382700000000,  0.0003332900000000 ]  - [   0.0000459900000000,  0.0021037700000000,  0.0031931600000000 ]  - [   0.0009545600000000, -0.0001277100000000,  0.0000176600000000 ]  - [   0.0002075800000000, -0.0006824500000000, -0.0005608400000000 ]  - [   0.0002836600000000, -0.0000165000000000, -0.0000606100000000 ]  - [   0.0009256000000000, -0.0002361200000000, -0.0000234400000000 ]  - [   0.0002360600000000, -0.0010667700000000, -0.0004534700000000 ]  - [   0.0029680800000000, -0.0058332500000000, -0.0030995100000000 ]  - [   0.0005061400000000, -0.0004440400000000,  0.0002112400000000 ]  - [   0.0027259700000000,  0.0049679200000000,  0.0021924700000000 ]  - [  -0.0007640300000000, -0.0002809000000000,  0.0001009100000000 ]  - [  -0.0000234700000000, -0.0004831300000000,  0.0003149500000000 ]  - [  -0.0004690900000000, -0.0002396200000000,  0.0000964300000000 ]  - [  -0.0009063700000000, -0.0007040100000000, -0.0003000600000000 ]  - [   0.0001825700000000,  0.0004826400000000,  0.0002321200000000 ]  - [  -0.0006991300000000,  0.0013501400000000,  0.0004856300000000 ]  - [  -0.0005634500000000,  0.0006841900000000,  0.0003442100000000 ]  - [  -0.0000240900000000,  0.0005409200000000,  0.0003482800000000 ]  - [  -0.0005555500000000,  0.0003822200000000,  0.0001997700000000 ]  - [  -0.0001096800000000, -0.0005357400000000,  0.0010129700000000 ]  - [   0.0009764600000000,  0.0001138700000000,  0.0000253100000000 ]  - [   0.0003994700000000,  0.0003269600000000, -0.0004126500000000 ]  - [   0.0007298600000000,  0.0000652600000000, -0.0038144100000000 ]  - [   0.0013191500000000,  0.0001629000000000,  0.0000200900000000 ]  - [   0.0023667500000000,  0.0001579600000000,  0.0041437500000000 ]  - [  -0.0003228700000000,  0.0030332100000000, -0.0013214400000000 ]  - [  -0.0006482100000000, -0.0000061100000000,  0.0000637300000000 ]  - [   0.0013544500000000, -0.0038042600000000,  0.0017297300000000 ]  - [   0.0004302000000000, -0.0001106300000000,  0.0001902000000000 ]  - [  -0.0001887100000000, -0.0000881400000000, -0.0004519500000000 ]  - [   0.0004221500000000, -0.0001740200000000, -0.0001655600000000 ]  - [   0.0046480300000000,  0.0016290900000000, -0.0019837500000000 ]  - [  -0.0013437400000000, -0.0000823700000000, -0.0002070900000000 ]  - [  -0.0008442000000000,  0.0006675600000000,  0.0012754900000000 ]  - [   0.0006475100000000, -0.0013924700000000,  0.0009651800000000 ]  - [  -0.0010910600000000,  0.0000524800000000, -0.0004025700000000 ]  - [  -0.0008720100000000,  0.0023043500000000, -0.0012004000000000 ]  - [   0.0252344900000000, -0.0009856800000000, -0.0014198700000000 ]  - [  -0.0030454400000000,  0.0001233300000000,  0.0010309900000000 ]  - [  -0.0036270400000000, -0.0003291500000000, -0.0010480300000000 ]  - [   0.0015217300000000,  0.0008965300000000,  0.0016447400000000 ]  - [  -0.0009327400000000,  0.0002205400000000, -0.0010951900000000 ]  - [  -0.0006774800000000, -0.0001777800000000, -0.0001774600000000 ]  - [   0.0023144600000000, -0.0001584800000000,  0.0001470200000000 ]  - [  -0.0009490600000000, -0.0000059600000000,  0.0002996900000000 ]  - [  -0.0012323700000000,  0.0002398500000000, -0.0002606300000000 ]  - [   0.0017715700000000, -0.0004085100000000,  0.0002470700000000 ]  - [  -0.0014519000000000, -0.0005528300000000, -0.0005981800000000 ]  - [  -0.0005410300000000,  0.0001735500000000, -0.0002321300000000 ]- atom:    1  displacement:    [  -0.0099996187107413,  0.0000000000000000,  0.0000873249093463 ]  forces:  - [   0.0271267900000000,  0.0000655900000000, -0.0031878300000000 ]  - [  -0.0002080300000000,  0.0000914500000000,  0.0004623100000000 ]  - [  -0.0002138700000000, -0.0001102800000000,  0.0000198000000000 ]  - [   0.0004947900000000,  0.0001642000000000,  0.0004356200000000 ]  - [   0.0001930400000000, -0.0001332500000000, -0.0000745800000000 ]  - [   0.0001918100000000, -0.0002059900000000, -0.0002484900000000 ]  - [  -0.0004328900000000, -0.0000338500000000, -0.0002802700000000 ]  - [  -0.0003823100000000, -0.0000487900000000, -0.0001235300000000 ]  - [  -0.0000717300000000, -0.0003798900000000,  0.0003370200000000 ]  - [  -0.0003790200000000,  0.0000056100000000, -0.0002035500000000 ]  - [  -0.0004404900000000,  0.0000498400000000, -0.0003953700000000 ]  - [  -0.0001330700000000, -0.0000916600000000, -0.0001585800000000 ]  - [  -0.0005224000000000, -0.0000171600000000, -0.0007100100000000 ]  - [  -0.0004257500000000,  0.0000397500000000, -0.0000632100000000 ]  - [  -0.0000491100000000, -0.0004230800000000,  0.0025129000000000 ]  - [  -0.0005672200000000,  0.0001708600000000,  0.0000647000000000 ]  - [  -0.0006764200000000, -0.0002576300000000, -0.0007289100000000 ]  - [   0.0046455500000000, -0.0001568600000000, -0.0005882800000000 ]  - [   0.0012209700000000,  0.0001377300000000,  0.0005582100000000 ]  - [   0.0001296100000000, -0.0001137500000000,  0.0003580400000000 ]  - [   0.0001267000000000,  0.0001753400000000,  0.0001037200000000 ]  - [   0.0005168100000000, -0.0000358300000000,  0.0003028600000000 ]  - [   0.0001632000000000,  0.0001431800000000, -0.0001151200000000 ]  - [   0.0001619400000000,  0.0003084800000000, -0.0002851300000000 ]  - [  -0.0012800600000000,  0.0000211000000000, -0.0003903100000000 ]  - [  -0.0008115700000000,  0.0000538600000000, -0.0000721800000000 ]  - [   0.0013166500000000,  0.0015298300000000,  0.0005907500000000 ]  - [  -0.0007437200000000, -0.0000804300000000, -0.0001440100000000 ]  - [  -0.0008909000000000,  0.0002087000000000, -0.0003861800000000 ]  - [   0.0009963200000000,  0.0001262200000000, -0.0001238200000000 ]  - [   0.0016762000000000, -0.0003213500000000,  0.0000748300000000 ]  - [  -0.0002566000000000,  0.0002438000000000,  0.0002630900000000 ]  - [  -0.0003132300000000, -0.0001798400000000,  0.0006189200000000 ]  - [   0.0006540400000000, -0.0001319500000000,  0.0002623900000000 ]  - [   0.0003294500000000, -0.0000167300000000,  0.0002739800000000 ]  - [   0.0001874400000000, -0.0000382900000000,  0.0003192800000000 ]  - [   0.0007959400000000, -0.0027489700000000, -0.0034447300000000 ]  - [  -0.0001136500000000, -0.0005459600000000, -0.0003012900000000 ]  - [   0.0006311200000000,  0.0000133400000000,  0.0002812600000000 ]  - [   0.0005489600000000, -0.0006622800000000, -0.0002253700000000 ]  - [  -0.0000872000000000, -0.0004382200000000, -0.0002599800000000 ]  - [   0.0006055800000000,  0.0003954900000000,  0.0001715000000000 ]  - [  -0.0037681600000000,  0.0050714100000000,  0.0033163000000000 ]  - [  -0.0013459900000000, -0.0002308300000000,  0.0000737800000000 ]  - [  -0.0036034800000000, -0.0057310100000000, -0.0019592000000000 ]  - [  -0.0000768000000000, -0.0003930700000000,  0.0001868500000000 ]  - [  -0.0008140000000000, -0.0001908500000000, -0.0000280400000000 ]  - [  -0.0003695600000000, -0.0004361400000000,  0.0001947000000000 ]  - [   0.0000618600000000,  0.0013671900000000,  0.0005792100000000 ]  - [  -0.0010211500000000,  0.0001907600000000,  0.0000503300000000 ]  - [  -0.0001305200000000, -0.0006808200000000, -0.0002019100000000 ]  - [  -0.0002785000000000, -0.0000070900000000, -0.0000576400000000 ]  - [  -0.0008110800000000,  0.0001351300000000, -0.0000631200000000 ]  - [  -0.0002820400000000,  0.0003001200000000,  0.0000936600000000 ]  - [   0.0009513900000000,  0.0012028900000000, -0.0012872200000000 ]  - [  -0.0001355000000000,  0.0005564900000000, -0.0003091900000000 ]  - [   0.0004370000000000,  0.0003434100000000,  0.0001308600000000 ]  - [   0.0001018100000000,  0.0005911400000000,  0.0034708600000000 ]  - [  -0.0004826700000000,  0.0005124300000000, -0.0003070600000000 ]  - [  -0.0015218600000000,  0.0004911400000000, -0.0044831300000000 ]  - [   0.0009077500000000, -0.0030265600000000,  0.0013910300000000 ]  - [   0.0012264700000000,  0.0000078100000000,  0.0000182600000000 ]  - [  -0.0008067500000000,  0.0038168700000000, -0.0016558600000000 ]  - [   0.0001534100000000,  0.0001105600000000, -0.0001135700000000 ]  - [   0.0007643200000000,  0.0000885500000000,  0.0005305200000000 ]  - [   0.0001541900000000,  0.0001667900000000,  0.0002215300000000 ]  - [  -0.0052376700000000, -0.0016418600000000,  0.0018683600000000 ]  - [   0.0007605200000000,  0.0000799400000000,  0.0001268300000000 ]  - [   0.0002765500000000, -0.0006750700000000, -0.0013655900000000 ]  - [  -0.0012030400000000,  0.0013971200000000, -0.0010604500000000 ]  - [   0.0005094100000000, -0.0000546900000000,  0.0003190900000000 ]  - [   0.0002857400000000, -0.0022991700000000,  0.0011020200000000 ]  - [  -0.0252548100000000,  0.0022145100000000,  0.0036703300000000 ]  - [   0.0030413400000000, -0.0001244300000000, -0.0010230400000000 ]  - [   0.0036295300000000,  0.0003292000000000,  0.0010629700000000 ]  - [  -0.0015130300000000, -0.0008909000000000, -0.0016697800000000 ]  - [   0.0009251400000000, -0.0002142300000000,  0.0010859700000000 ]  - [   0.0006742100000000,  0.0001812300000000,  0.0001731600000000 ]  - [  -0.0023149100000000,  0.0001395500000000, -0.0001273400000000 ]  - [   0.0009516200000000,  0.0000079900000000, -0.0002964100000000 ]  - [   0.0012289500000000, -0.0002425400000000,  0.0002677500000000 ]  - [  -0.0017596800000000,  0.0003954800000000, -0.0002515400000000 ]  - [   0.0014382000000000,  0.0005448200000000,  0.0005978800000000 ]  - [   0.0005380900000000, -0.0001755800000000,  0.0002273800000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0016758600000000, -0.1146830000000000, -0.1636284100000000 ]  - [   0.0003625900000000, -0.0009039600000000, -0.0011643100000000 ]  - [   0.0001593900000000, -0.0008915100000000, -0.0011234300000000 ]  - [   0.0001170800000000,  0.0000448200000000,  0.0016344900000000 ]  - [   0.0004785300000000,  0.0001582700000000,  0.0008842100000000 ]  - [   0.0004069500000000,  0.0001567100000000,  0.0007959800000000 ]  - [  -0.0003104800000000,  0.0008151200000000, -0.0013071500000000 ]  - [  -0.0003174700000000,  0.0002392700000000, -0.0005892300000000 ]  - [  -0.0006585800000000,  0.0009994300000000, -0.0014139800000000 ]  - [  -0.0002583200000000, -0.0001187700000000,  0.0002712300000000 ]  - [  -0.0002161100000000, -0.0000766900000000,  0.0000995300000000 ]  - [  -0.0003677100000000,  0.0008998000000000, -0.0010943400000000 ]  - [  -0.0002579000000000, -0.0005362500000000, -0.0009910000000000 ]  - [  -0.0003087200000000, -0.0002122800000000, -0.0005907300000000 ]  - [   0.0001284500000000, -0.0002171000000000, -0.0028012100000000 ]  - [  -0.0004298100000000,  0.0002938800000000,  0.0006252500000000 ]  - [  -0.0000033400000000,  0.0002199500000000,  0.0004139000000000 ]  - [  -0.0001924200000000, -0.0065372900000000, -0.0036534700000000 ]  - [   0.0003578300000000,  0.0076966700000000, -0.0046673800000000 ]  - [   0.0004374400000000,  0.0005032200000000, -0.0005967600000000 ]  - [   0.0001448000000000,  0.0005095700000000, -0.0005892100000000 ]  - [   0.0002399100000000, -0.0002906900000000,  0.0011706700000000 ]  - [   0.0005799900000000, -0.0002417400000000,  0.0009673800000000 ]  - [   0.0004160300000000, -0.0002471700000000,  0.0007721300000000 ]  - [   0.0018822700000000, -0.0002173500000000, -0.0002123000000000 ]  - [  -0.0007984500000000, -0.0000568900000000,  0.0000433400000000 ]  - [  -0.0020253500000000,  0.0011865900000000,  0.0030783600000000 ]  - [  -0.0005094000000000, -0.0003303400000000, -0.0000762700000000 ]  - [   0.0003709000000000, -0.0007570300000000, -0.0001723600000000 ]  - [  -0.0002797400000000, -0.0032904600000000, -0.0027180800000000 ]  - [   0.0013813800000000,  0.0052084400000000, -0.0000087000000000 ]  - [  -0.0007457400000000,  0.0007488200000000,  0.0004098100000000 ]  - [   0.0010360100000000,  0.0003133700000000,  0.0001513600000000 ]  - [  -0.0000716100000000,  0.0004240800000000,  0.0010858000000000 ]  - [   0.0005687600000000,  0.0001227600000000,  0.0005574800000000 ]  - [   0.0007409500000000,  0.0000467000000000,  0.0004708100000000 ]  - [   0.0005674300000000,  0.0056664100000000,  0.0071193100000000 ]  - [   0.0011257600000000, -0.0000221100000000, -0.0000918600000000 ]  - [  -0.0002159800000000, -0.0000759500000000,  0.0000306700000000 ]  - [   0.0004855900000000, -0.0006837200000000, -0.0007540300000000 ]  - [   0.0005293700000000, -0.0004276500000000, -0.0001102500000000 ]  - [  -0.0002567600000000, -0.0008404500000000, -0.0009058900000000 ]  - [  -0.0083024000000000,  0.0047273700000000, -0.0010563200000000 ]  - [  -0.0003476800000000, -0.0001957700000000, -0.0000717800000000 ]  - [   0.0057078100000000,  0.0033264200000000, -0.0006992800000000 ]  - [  -0.0004787300000000, -0.0006590100000000,  0.0005365200000000 ]  - [  -0.0000433500000000, -0.0005632000000000,  0.0003849100000000 ]  - [  -0.0005635400000000, -0.0006403600000000,  0.0006896200000000 ]  - [  -0.0000896600000000,  0.0019775400000000,  0.0009044600000000 ]  - [  -0.0002697800000000,  0.0007046200000000,  0.0002711200000000 ]  - [   0.0000288800000000,  0.0022927100000000,  0.0011109600000000 ]  - [  -0.0001766700000000,  0.0015125800000000,  0.0010388800000000 ]  - [   0.0000535300000000,  0.0006986700000000,  0.0004697200000000 ]  - [  -0.0007630800000000,  0.0012387700000000,  0.0011300200000000 ]  - [   0.0004536800000000, -0.0031266400000000,  0.0027481700000000 ]  - [   0.0010703200000000, -0.0001189700000000, -0.0000074500000000 ]  - [  -0.0001178200000000, -0.0000501500000000,  0.0001724000000000 ]  - [  -0.0033953200000000, -0.0039984300000000, -0.0002048200000000 ]  - [   0.0005698600000000, -0.0001011700000000,  0.0002256900000000 ]  - [   0.0048295200000000, -0.0044518500000000, -0.0001756000000000 ]  - [   0.0023362500000000, -0.0045250600000000,  0.0024014100000000 ]  - [   0.0002514600000000, -0.0002639800000000,  0.0006392900000000 ]  - [  -0.0017788200000000, -0.0041749800000000,  0.0023898700000000 ]  - [   0.0002582900000000, -0.0005681300000000, -0.0010546900000000 ]  - 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