# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ee2c5d5-b8d5-4113-baed-9eb182c29fb7/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 Li6Br3N / Cm (8) / materials id 676650](https://mdr.nims.go.jp/datasets/cebb8dce-31b9-482c-b974-f385377291cd)

## 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: "Cm"  number: 8  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:  - [     4.383082754999999,    -4.444704020000001,    -0.006652485000000 ] # a  - [     4.383082615000000,     4.444703860000000,    -0.006652085000000 ] # b  - [    -4.376363460000000,     0.000000280000000,     4.389879370000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.704801040000000,  0.704800900000000,  0.563755590000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.772260270000000,  0.199133390000000,  0.971382130000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.858946440000000,  0.858946660000000,  0.125712970000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.112636910000000,  0.112636710000000,  0.817446320000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.266744790000000,  0.266744950000000,  0.379389170000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.199133320000000,  0.772260500000000,  0.971382850000000 ]    mass: 6.941000  - symbol: Br # 7    coordinates: [  0.735841030000000,  0.235834970000000,  0.471670690000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.485818230000000,  0.485818210000000,  0.971625620000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.235834970000000,  0.735841070000000,  0.471670540000000 ]    mass: 79.904000  - symbol: N  # 10    coordinates: [  0.985782990000000,  0.985782630000000,  0.971564140000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.114247824224918,    -0.112493435227964,     0.113896076105753 ] # a*  - [     0.114247828315787,     0.112493428576513,     0.113896065833673 ] # b*  - [     0.000346255118614,    -0.000000010260332,     0.228141881322116 ] # c*unit_cell:  lattice:  - [     8.766165370000000,    -0.000000160000000,    -0.013304570000000 ] # a  - [    -0.000000140000000,     8.889407880000000,     0.000000400000000 ] # b  - [    -4.376363460000000,     0.000000280000000,     4.389879370000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.704800970000000,  0.999999930000000,  0.563755590000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.985696830000000,  0.213436560000000,  0.971382130000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.858946550000000,  0.000000110000000,  0.125712970000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.612636810000000,  0.499999900000000,  0.817446320000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.766744870000000,  0.500000080000000,  0.379389170000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.985696910000000,  0.786563590000000,  0.971382850000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.204800970000000,  0.499999930000000,  0.563755590000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.485696830000000,  0.713436560000000,  0.971382130000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 9    coordinates: [  0.358946550000000,  0.500000110000000,  0.125712970000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 10    coordinates: [  0.112636810000000,  0.999999900000000,  0.817446320000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 11    coordinates: [  0.266744870000000,  0.000000080000000,  0.379389170000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 12    coordinates: [  0.485696910000000,  0.286563590000000,  0.971382850000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Br # 13    coordinates: [  0.985838000000000,  0.249996970000000,  0.471670690000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.985818220000000,  0.499999990000000,  0.971625620000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.485838020000000,  0.250003050000000,  0.471670540000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 16    coordinates: [  0.485838000000000,  0.749996970000000,  0.471670690000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 17    coordinates: [  0.485818220000000,  0.999999990000000,  0.971625620000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 18    coordinates: [  0.985838020000000,  0.750003050000000,  0.471670540000000 ]    mass: 79.904000    reduced_to: 15  - symbol: N  # 19    coordinates: [  0.985782810000000,  0.999999820000000,  0.971564140000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.485782810000000,  0.499999820000000,  0.971564140000000 ]    mass: 14.006700    reduced_to: 19supercell:  lattice:  - [     8.766165370000000,    -0.000000160000000,    -0.013304570000000 ] # a  - [    -0.000000280000000,    17.778815760000001,     0.000000800000000 ] # b  - [    -8.752726920000001,     0.000000560000000,     8.779758740000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.704800970000000,  0.499999965000000,  0.281877795000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.704800970000000,  0.999999965000000,  0.281877795000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.704800970000000,  0.499999965000000,  0.781877795000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.704800970000000,  0.999999965000000,  0.781877795000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.985696830000000,  0.106718280000000,  0.485691065000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.985696830000000,  0.606718280000000,  0.485691065000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.985696830000000,  0.106718280000000,  0.985691065000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 8    coordinates: [  0.985696830000000,  0.606718280000000,  0.985691065000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 9    coordinates: [  0.858946550000000,  0.000000055000000,  0.062856485000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.858946550000000,  0.500000055000000,  0.062856485000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.858946550000000,  0.000000055000000,  0.562856485000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 12    coordinates: [  0.858946550000000,  0.500000055000000,  0.562856485000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 13    coordinates: [  0.612636810000000,  0.249999950000000,  0.408723160000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.612636810000000,  0.749999950000000,  0.408723160000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.612636810000000,  0.249999950000000,  0.908723160000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 16    coordinates: [  0.612636810000000,  0.749999950000000,  0.908723160000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 17    coordinates: [  0.766744870000000,  0.250000040000000,  0.189694585000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 18    coordinates: [  0.766744870000000,  0.750000040000000,  0.189694585000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 19    coordinates: [  0.766744870000000,  0.250000040000000,  0.689694585000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 20    coordinates: [  0.766744870000000,  0.750000040000000,  0.689694585000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 21    coordinates: [  0.985696910000000,  0.393281795000000,  0.485691425000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 22    coordinates: [  0.985696910000000,  0.893281795000000,  0.485691425000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 23    coordinates: [  0.985696910000000,  0.393281795000000,  0.985691425000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 24    coordinates: [  0.985696910000000,  0.893281795000000,  0.985691425000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 25    coordinates: [  0.204800970000000,  0.249999965000000,  0.281877795000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 26    coordinates: [  0.204800970000000,  0.749999965000000,  0.281877795000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 27    coordinates: [  0.204800970000000,  0.249999965000000,  0.781877795000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 28    coordinates: [  0.204800970000000,  0.749999965000000,  0.781877795000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 29    coordinates: [  0.485696830000000,  0.356718280000000,  0.485691065000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 30    coordinates: [  0.485696830000000,  0.856718280000000,  0.485691065000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 31    coordinates: [  0.485696830000000,  0.356718280000000,  0.985691065000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 32    coordinates: [  0.485696830000000,  0.856718280000000,  0.985691065000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 33    coordinates: [  0.358946550000000,  0.250000055000000,  0.062856485000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 34    coordinates: [  0.358946550000000,  0.750000055000000,  0.062856485000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 35    coordinates: [  0.358946550000000,  0.250000055000000,  0.562856485000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 36    coordinates: [  0.358946550000000,  0.750000055000000,  0.562856485000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 37    coordinates: [  0.112636810000000,  0.499999950000000,  0.408723160000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 38    coordinates: [  0.112636810000000,  0.999999950000000,  0.408723160000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 39    coordinates: [  0.112636810000000,  0.499999950000000,  0.908723160000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 40    coordinates: [  0.112636810000000,  0.999999950000000,  0.908723160000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 41    coordinates: [  0.266744870000000,  0.000000040000000,  0.189694585000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 42    coordinates: [  0.266744870000000,  0.500000040000000,  0.189694585000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 43    coordinates: [  0.266744870000000,  0.000000040000000,  0.689694585000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 44    coordinates: [  0.266744870000000,  0.500000040000000,  0.689694585000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 45    coordinates: [  0.485696910000000,  0.143281795000000,  0.485691425000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 46    coordinates: [  0.485696910000000,  0.643281795000000,  0.485691425000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 47    coordinates: [  0.485696910000000,  0.143281795000000,  0.985691425000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 48    coordinates: [  0.485696910000000,  0.643281795000000,  0.985691425000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Br # 49    coordinates: [  0.985838000000000,  0.124998485000000,  0.235835345000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.985838000000000,  0.624998485000000,  0.235835345000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.985838000000000,  0.124998485000000,  0.735835345000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.985838000000000,  0.624998485000000,  0.735835345000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.985818220000000,  0.249999995000000,  0.485812810000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 54    coordinates: [  0.985818220000000,  0.749999995000000,  0.485812810000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 55    coordinates: [  0.985818220000000,  0.249999995000000,  0.985812810000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 56    coordinates: [  0.985818220000000,  0.749999995000000,  0.985812810000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 57    coordinates: [  0.485838020000000,  0.125001525000000,  0.235835270000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 58    coordinates: [  0.485838020000000,  0.625001525000000,  0.235835270000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 59    coordinates: [  0.485838020000000,  0.125001525000000,  0.735835270000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 60    coordinates: [  0.485838020000000,  0.625001525000000,  0.735835270000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 61    coordinates: [  0.485838000000000,  0.374998485000000,  0.235835345000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 62    coordinates: [  0.485838000000000,  0.874998485000000,  0.235835345000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 63    coordinates: [  0.485838000000000,  0.374998485000000,  0.735835345000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 64    coordinates: [  0.485838000000000,  0.874998485000000,  0.735835345000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 65    coordinates: [  0.485818220000000,  0.499999995000000,  0.485812810000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 66    coordinates: [  0.485818220000000,  0.999999995000000,  0.485812810000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 67    coordinates: [  0.485818220000000,  0.499999995000000,  0.985812810000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 68    coordinates: [  0.485818220000000,  0.999999995000000,  0.985812810000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 69    coordinates: [  0.985838020000000,  0.375001525000000,  0.235835270000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 70    coordinates: [  0.985838020000000,  0.875001525000000,  0.235835270000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 71    coordinates: [  0.985838020000000,  0.375001525000000,  0.735835270000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 72    coordinates: [  0.985838020000000,  0.875001525000000,  0.735835270000000 ]    mass: 79.904000    reduced_to: 57  - symbol: N  # 73    coordinates: [  0.985782810000000,  0.499999910000000,  0.485782070000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 74    coordinates: [  0.985782810000000,  0.999999910000000,  0.485782070000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 75    coordinates: [  0.985782810000000,  0.499999910000000,  0.985782070000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 76    coordinates: [  0.985782810000000,  0.999999910000000,  0.985782070000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 77    coordinates: [  0.485782810000000,  0.249999910000000,  0.485782070000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 78    coordinates: [  0.485782810000000,  0.749999910000000,  0.485782070000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 79    coordinates: [  0.485782810000000,  0.249999910000000,  0.985782070000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 80    coordinates: [  0.485782810000000,  0.749999910000000,  0.985782070000000 ]    mass: 14.006700    reduced_to: 73born_effective_charge:- # 1 (Li)  - [  0.946521370000000,  0.000000000000000,  0.036135100000000 ]  - [ -0.000000000000000,  1.108038370000000,  0.000000000000000 ]  - [  0.032261930000000,  0.000000000000000,  1.076546220000000 ]- # 2 (Li)  - [  1.088438460000000,  0.000024780000000,  0.016153710000000 ]  - [  0.000068380000000,  1.120564980000000, -0.000111370000000 ]  - [ -0.016116450000000, -0.000041390000000,  1.088704000000000 ]- # 3 (Li)  - [  1.076128380000000,  0.000000000000000, -0.032461360000000 ]  - [ -0.000000000000000,  1.107935930000000, -0.000000010000000 ]  - [ -0.036518890000000,  0.000000010000000,  0.946355570000000 ]- # 4 (Li)  - [  1.076274550000000,  0.000000000000000, -0.032395660000000 ]  - [ -0.000000000000000,  1.107946560000000, -0.000000010000000 ]  - [ -0.036335380000000,  0.000000010000000,  0.946873370000000 ]- # 5 (Li)  - [  0.946108250000000,  0.000000000000000,  0.036945880000000 ]  - [ -0.000000000000000,  1.107961280000000,  0.000000000000000 ]  - [  0.032274040000000,  0.000000000000000,  1.076414050000000 ]- # 6 (Li)  - [  1.088438459998294, -0.000024777356667,  0.016153710001820 ]  - [ -0.000068379561530,  1.120564980008151,  0.000111373376133 ]  - [ -0.016116449995060,  0.000041387676769,  1.088703999993555 ]- # 7 (Br)  - [ -1.251971040000000, -0.000133640000000, -0.055499120000000 ]  - [  0.000058300000000, -1.582931850000000,  0.000008230000000 ]  - [  0.055381300000000,  0.000079820000000, -1.252693020000000 ]- # 8 (Br)  - [ -1.234113460000000,  0.000000000000000,  0.032777180000000 ]  - [ -0.000000000000000, -1.145118620000000,  0.000000000000000 ]  - [ -0.033018060000000,  0.000000000000000, -1.234287460000000 ]- # 9 (Br)  - [ -1.251971040006329,  0.000133622896702, -0.055499119988274 ]  - [ -0.000058294559369, -1.582931849987242, -0.000008261467880 ]  - [  0.055381300007837, -0.000079791858960, -1.252693020006429 ]- # 10 (N)  - [ -2.483853930000000,  0.000000000000000,  0.037689680000000 ]  - [ -0.000000000000000, -2.362029770000000, -0.000000010000000 ]  - [ -0.037193350000000,  0.000000000000000, -2.483923690000000 ]dielectric_constant:  - [  3.965447960000000,  0.000000000000000,  0.000761850000000 ]  - [ -0.000000000000000,  3.918036130000000,  0.000000000000000 ]  - [  0.000762260000000, -0.000000000000000,  3.969963620000000 ]displacements:- atom:    1  displacement:    [   0.0099999884826750, -0.0000000001825197, -0.0000151771659730 ]  forces:  - [  -0.0245489200000000, -0.0000009100000000, -0.0141951800000000 ]  - [   0.0002013500000000, -0.0000011000000000, -0.0000767600000000 ]  - [   0.0003948000000000, -0.0000010000000000, -0.0001961000000000 ]  - [   0.0002650800000000, -0.0000010300000000, -0.0000687200000000 ]  - [  -0.0010261000000000,  0.0013818200000000,  0.0019078200000000 ]  - [   0.0000257300000000, -0.0003504600000000,  0.0002357300000000 ]  - [   0.0006127100000000, -0.0003941600000000,  0.0004397100000000 ]  - [   0.0000339100000000, -0.0003255500000000,  0.0002459900000000 ]  - [   0.0015021700000000, -0.0000000700000000, -0.0009949800000000 ]  - [   0.0002248000000000, -0.0000000400000000, -0.0001747800000000 ]  - [   0.0001719400000000, -0.0000000100000000, -0.0054267500000000 ]  - [   0.0002201400000000, -0.0000000500000000, -0.0001749400000000 ]  - [  -0.0002288000000000, -0.0006965200000000, -0.0003796900000000 ]  - [  -0.0002291600000000,  0.0006942400000000, -0.0003794200000000 ]  - [  -0.0003263100000000,  0.0002083800000000,  0.0002742400000000 ]  - [  -0.0003266300000000, -0.0002106100000000,  0.0002742700000000 ]  - [  -0.0008506000000000,  0.0002848100000000, -0.0005498900000000 ]  - [  -0.0008505300000000, -0.0002851400000000, -0.0005502700000000 ]  - [  -0.0003925400000000,  0.0001503000000000, -0.0005151500000000 ]  - [  -0.0003929600000000, -0.0001506700000000, -0.0005163200000000 ]  - [   0.0000249000000000,  0.0003284900000000,  0.0002368600000000 ]  - [  -0.0010269200000000, -0.0014037900000000,  0.0019089000000000 ]  - [   0.0000331400000000,  0.0003037500000000,  0.0002470700000000 ]  - [   0.0006119100000000,  0.0003724200000000,  0.0004408300000000 ]  - [   0.0009330400000000,  0.0004184800000000, -0.0000299700000000 ]  - [   0.0009331400000000, -0.0004203900000000, -0.0000290700000000 ]  - [   0.0003561300000000,  0.0001112600000000, -0.0000231700000000 ]  - [   0.0003562100000000, -0.0001131400000000, -0.0000233700000000 ]  - [   0.0000322900000000, -0.0003102400000000,  0.0002431600000000 ]  - [   0.0006590900000000, -0.0001472900000000,  0.0000513700000000 ]  - [   0.0000275200000000, -0.0003333800000000,  0.0002399000000000 ]  - [  -0.0006168300000000, -0.0010970200000000,  0.0002617100000000 ]  - [   0.0000538200000000, -0.0007687200000000,  0.0006296200000000 ]  - [   0.0000531600000000,  0.0007689200000000,  0.0006300700000000 ]  - [   0.0002260500000000,  0.0002108900000000, -0.0000231200000000 ]  - [   0.0002259000000000, -0.0002107600000000, -0.0000229700000000 ]  - [   0.0070105500000000, -0.0000012300000000,  0.0057312600000000 ]  - [  -0.0003186600000000, -0.0000012200000000,  0.0004262900000000 ]  - [  -0.0008858900000000, -0.0000012300000000,  0.0012355700000000 ]  - [  -0.0003166300000000, -0.0000012500000000,  0.0004256600000000 ]  - [   0.0038281000000000, -0.0000002100000000,  0.0006928300000000 ]  - [  -0.0002300300000000, -0.0000002500000000, -0.0004835900000000 ]  - [   0.0006248100000000, -0.0000002300000000,  0.0001752800000000 ]  - [  -0.0002909500000000, -0.0000002200000000, -0.0004931400000000 ]  - [   0.0006581900000000,  0.0001257900000000,  0.0000525700000000 ]  - [   0.0000316100000000,  0.0002877900000000,  0.0002442300000000 ]  - [  -0.0006179200000000,  0.0010751000000000,  0.0002628300000000 ]  - [   0.0000270200000000,  0.0003115500000000,  0.0002410100000000 ]  - [  -0.0011266700000000, -0.0017014600000000,  0.0000336600000000 ]  - [   0.0000534200000000, -0.0000545500000000, -0.0000579100000000 ]  - [   0.0005532300000000, -0.0006364300000000, -0.0001450700000000 ]  - [   0.0000481400000000, -0.0000882900000000, -0.0000705000000000 ]  - [   0.0002460500000000, -0.0000787100000000,  0.0001809900000000 ]  - [   0.0002460200000000,  0.0000815500000000,  0.0001810000000000 ]  - [  -0.0003925600000000, -0.0000361700000000, -0.0000682500000000 ]  - [  -0.0003925200000000,  0.0000389600000000, -0.0000681700000000 ]  - [   0.0021236800000000,  0.0004664200000000,  0.0001297200000000 ]  - [   0.0000546300000000, -0.0000379900000000, -0.0000577900000000 ]  - [  -0.0002598000000000,  0.0000170000000000, -0.0000818400000000 ]  - [   0.0000484400000000,  0.0001308000000000, -0.0000747200000000 ]  - [   0.0000537700000000,  0.0000355200000000, -0.0000573000000000 ]  - [   0.0021227800000000, -0.0004689800000000,  0.0001301700000000 ]  - [   0.0000475900000000, -0.0001333800000000, -0.0000743200000000 ]  - [  -0.0002606700000000, -0.0000194300000000, -0.0000813300000000 ]  - [  -0.0011267700000000,  0.0000014000000000,  0.0004771700000000 ]  - [  -0.0000351800000000,  0.0000014000000000,  0.0000832600000000 ]  - [   0.0012125200000000,  0.0000014600000000, -0.0007828500000000 ]  - [  -0.0000083200000000,  0.0000014000000000,  0.0000630000000000 ]  - [   0.0000542700000000,  0.0000520900000000, -0.0000583200000000 ]  - [  -0.0011257500000000,  0.0016990200000000,  0.0000331800000000 ]  - [   0.0000489800000000,  0.0000858300000000, -0.0000710000000000 ]  - [   0.0005540600000000,  0.0006339700000000, -0.0001455100000000 ]  - [   0.0120955600000000,  0.0000251300000000,  0.0097098500000000 ]  - [   0.0000171400000000,  0.0000256500000000, -0.0000969300000000 ]  - [  -0.0015322200000000,  0.0000248300000000, -0.0008213700000000 ]  - [  -0.0000552800000000,  0.0000257500000000, -0.0001372300000000 ]  - [  -0.0006999700000000, -0.0000237300000000,  0.0001582700000000 ]  - [  -0.0007004500000000,  0.0000744800000000,  0.0001576300000000 ]  - [   0.0006266500000000, -0.0000694400000000, -0.0004075800000000 ]  - [   0.0006264200000000,  0.0001198100000000, -0.0004073500000000 ]- atom:    1  displacement:    [  -0.0099999884826750,  0.0000000001825197,  0.0000151771659730 ]  forces:  - [   0.0251931000000000, -0.0000009600000000,  0.0138583200000000 ]  - [   0.0003664500000000, -0.0000007700000000, -0.0000547200000000 ]  - [   0.0001704600000000, -0.0000010700000000,  0.0000663900000000 ]  - [   0.0003034600000000, -0.0000009100000000, -0.0000620700000000 ]  - [   0.0010636400000000, -0.0020534200000000, -0.0014350100000000 ]  - [   0.0000363200000000, -0.0003009200000000,  0.0002469200000000 ]  - [  -0.0005466300000000, -0.0002516400000000,  0.0000414900000000 ]  - [   0.0000281300000000, -0.0003238200000000,  0.0002366500000000 ]  - [  -0.0010575600000000, -0.0000001500000000,  0.0007182500000000 ]  - [   0.0002159500000000,  0.0000000700000000, -0.0000867900000000 ]  - [   0.0003035200000000,  0.0000001100000000,  0.0051880400000000 ]  - [   0.0002201900000000,  0.0000001900000000, -0.0000859700000000 ]  - [  -0.0004027000000000,  0.0006918700000000,  0.0011403000000000 ]  - [  -0.0004041900000000, -0.0006942000000000,  0.0011406600000000 ]  - [  -0.0003044800000000, -0.0002102000000000,  0.0004877400000000 ]  - [  -0.0003039500000000,  0.0002078500000000,  0.0004867700000000 ]  - [   0.0002218600000000, -0.0002813100000000, -0.0004442800000000 ]  - [   0.0002221200000000,  0.0002809300000000, -0.0004445400000000 ]  - [  -0.0002313100000000, -0.0001524100000000, -0.0004775400000000 ]  - [  -0.0002310000000000,  0.0001520300000000, -0.0004771300000000 ]  - [   0.0000355200000000,  0.0002781900000000,  0.0002480300000000 ]  - [   0.0010628200000000,  0.0020319900000000, -0.0014338700000000 ]  - [   0.0000273300000000,  0.0003013200000000,  0.0002377700000000 ]  - [  -0.0005475200000000,  0.0002316800000000,  0.0000425400000000 ]  - [  -0.0003576100000000, -0.0004155200000000, -0.0001001800000000 ]  - [  -0.0003577200000000,  0.0004134900000000, -0.0001005600000000 ]  - [   0.0002122600000000, -0.0001144300000000, -0.0001072500000000 ]  - [   0.0002121800000000,  0.0001123400000000, -0.0001064100000000 ]  - [   0.0000296300000000, -0.0003409200000000,  0.0002397100000000 ]  - [  -0.0005937000000000, -0.0005085400000000,  0.0004336500000000 ]  - [   0.0000340900000000, -0.0003158600000000,  0.0002429000000000 ]  - [   0.0006747600000000,  0.0004537600000000,  0.0002200000000000 ]  - [   0.0003831900000000,  0.0007681900000000, -0.0008905100000000 ]  - [   0.0003846600000000, -0.0007681100000000, -0.0008906300000000 ]  - [   0.0002136100000000, -0.0002105600000000, -0.0002357200000000 ]  - [   0.0002148600000000,  0.0002106900000000, -0.0002361200000000 ]  - [  -0.0075128000000000, -0.0000011000000000, -0.0048628800000000 ]  - [  -0.0003127300000000, -0.0000010400000000,  0.0003370800000000 ]  - [   0.0002621500000000, -0.0000012900000000, -0.0004754200000000 ]  - [  -0.0003125200000000, -0.0000010800000000,  0.0003364800000000 ]  - [  -0.0045066800000000, -0.0000002600000000, -0.0017107000000000 ]  - [  -0.0003938700000000, -0.0000000900000000, -0.0005094700000000 ]  - [  -0.0012567500000000, -0.0000001400000000, -0.0011596500000000 ]  - [  -0.0003333800000000, -0.0000000200000000, -0.0005008000000000 ]  - [  -0.0005943800000000,  0.0004847600000000,  0.0004346800000000 ]  - [   0.0000288000000000,  0.0003190400000000,  0.0002409100000000 ]  - [   0.0006738300000000, -0.0004764000000000,  0.0002210800000000 ]  - [   0.0000332900000000,  0.0002949300000000,  0.0002439300000000 ]  - [   0.0012194700000000,  0.0013522500000000, -0.0001591900000000 ]  - [   0.0000510800000000, -0.0002673600000000, -0.0000706000000000 ]  - [  -0.0004536600000000,  0.0003168400000000,  0.0000174300000000 ]  - [   0.0000563800000000, -0.0002346000000000, -0.0000578700000000 ]  - [  -0.0002887100000000,  0.0000821200000000, -0.0000353600000000 ]  - [  -0.0002887200000000, -0.0000791300000000, -0.0000354000000000 ]  - [   0.0003462100000000,  0.0000401400000000,  0.0002160000000000 ]  - [   0.0003459800000000, -0.0000373000000000,  0.0002159600000000 ]  - [  -0.0020717500000000, -0.0000712100000000, -0.0002759500000000 ]  - [   0.0000518000000000,  0.0003557700000000, -0.0000716300000000 ]  - [   0.0003713700000000,  0.0003039400000000, -0.0000474100000000 ]  - [   0.0000574900000000,  0.0001866300000000, -0.0000544800000000 ]  - [   0.0000509300000000, -0.0003584900000000, -0.0000712500000000 ]  - [  -0.0020725600000000,  0.0000689400000000, -0.0002754400000000 ]  - [   0.0000566200000000, -0.0001891800000000, -0.0000540900000000 ]  - [   0.0003703900000000, -0.0003063400000000, -0.0000468300000000 ]  - [   0.0010904100000000,  0.0000015300000000, -0.0003388600000000 ]  - [  -0.0000083300000000,  0.0000015600000000,  0.0000636900000000 ]  - [  -0.0012612500000000,  0.0000014800000000,  0.0009214200000000 ]  - [  -0.0000354300000000,  0.0000013800000000,  0.0000842500000000 ]  - [   0.0000519400000000,  0.0002648900000000, -0.0000710200000000 ]  - [   0.0012202400000000, -0.0013546100000000, -0.0001596000000000 ]  - [   0.0000572700000000,  0.0002321700000000, -0.0000583400000000 ]  - [  -0.0004527300000000, -0.0003192700000000,  0.0000169600000000 ]  - [  -0.0121741600000000,  0.0000252000000000, -0.0097859600000000 ]  - [  -0.0000556400000000,  0.0000252600000000, -0.0001379900000000 ]  - [   0.0014936100000000,  0.0000252700000000,  0.0005988500000000 ]  - [   0.0000169600000000,  0.0000251500000000, -0.0000962100000000 ]  - [   0.0006569400000000,  0.0000746800000000, -0.0003936000000000 ]  - [   0.0006563800000000, -0.0000244200000000, -0.0003936800000000 ]  - [  -0.0006628800000000,  0.0001193800000000,  0.0001769600000000 ]  - [  -0.0006623500000000, -0.0000689600000000,  0.0001771700000000 ]- atom:    1  displacement:    [  -0.0000000001574908,  0.0100000000000000,  0.0000000004499737 ]  forces:  - [   0.0004254000000000, -0.0166564900000000, -0.0000078000000000 ]  - [   0.0002899300000000,  0.0004575800000000, -0.0000498300000000 ]  - [   0.0002890400000000, -0.0002634300000000, -0.0000522700000000 ]  - [   0.0002905800000000,  0.0004106600000000, -0.0000500700000000 ]  - [   0.0022960800000000,  0.0027591700000000,  0.0065118800000000 ]  - [   0.0000308000000000,  0.0000675300000000,  0.0002502200000000 ]  - [  -0.0005397900000000, -0.0008945100000000, -0.0008086400000000 ]  - [   0.0000277400000000,  0.0000970900000000,  0.0002274900000000 ]  - [   0.0002268000000000, -0.0009716200000000, -0.0001362700000000 ]  - [   0.0002351600000000,  0.0003987600000000, -0.0001363100000000 ]  - [   0.0002406000000000, -0.0019563000000000, -0.0001531700000000 ]  - [   0.0002347400000000,  0.0003995800000000, -0.0001364300000000 ]  - [  -0.0002784700000000,  0.0011235100000000,  0.0011539300000000 ]  - [  -0.0003793700000000,  0.0011229000000000, -0.0003825300000000 ]  - [  -0.0003431800000000, -0.0000136800000000,  0.0001752600000000 ]  - [  -0.0003151800000000, -0.0000126300000000,  0.0005973100000000 ]  - [  -0.0000347400000000,  0.0006338200000000, -0.0005572800000000 ]  - [  -0.0006013700000000,  0.0006302000000000, -0.0004656200000000 ]  - [  -0.0001663500000000, -0.0000436400000000, -0.0004681200000000 ]  - [  -0.0004693300000000, -0.0000411600000000, -0.0005513100000000 ]  - [   0.0000299500000000,  0.0007274600000000,  0.0002335700000000 ]  - [  -0.0022033500000000,  0.0033786800000000, -0.0059367900000000 ]  - [   0.0000330700000000,  0.0007580700000000,  0.0002562600000000 ]  - [   0.0005989600000000, -0.0002348200000000,  0.0012857400000000 ]  - [  -0.0001274400000000,  0.0007908800000000,  0.0000278200000000 ]  - [   0.0007064200000000,  0.0007892300000000, -0.0001309400000000 ]  - [   0.0001767700000000, -0.0000243700000000, -0.0000951500000000 ]  - [   0.0004029600000000, -0.0000226900000000, -0.0000045700000000 ]  - [   0.0000294800000000,  0.0000982300000000,  0.0002171800000000 ]  - [   0.0005751000000000, -0.0007474400000000, -0.0007722900000000 ]  - [   0.0000319900000000,  0.0000582000000000,  0.0002586500000000 ]  - [  -0.0005682800000000, -0.0003732800000000,  0.0017211200000000 ]  - [   0.0004897900000000,  0.0011247900000000, -0.0008304800000000 ]  - [  -0.0000220200000000,  0.0011233400000000,  0.0005584800000000 ]  - [   0.0001769900000000, -0.0000131900000000,  0.0000740100000000 ]  - [   0.0002924500000000, -0.0000110100000000, -0.0003454300000000 ]  - [  -0.0003450600000000, -0.0019565900000000,  0.0003771200000000 ]  - [  -0.0003300800000000,  0.0003983700000000,  0.0003869700000000 ]  - [  -0.0003249000000000, -0.0009727000000000,  0.0003873000000000 ]  - [  -0.0003307600000000,  0.0003974900000000,  0.0003873600000000 ]  - [  -0.0003091000000000, -0.0029167200000000, -0.0005074300000000 ]  - [  -0.0003185900000000,  0.0004505600000000, -0.0005115000000000 ]  - [  -0.0003219800000000, -0.0001626900000000, -0.0005134600000000 ]  - [  -0.0003186600000000,  0.0004165400000000, -0.0005119300000000 ]  - [  -0.0005158200000000, -0.0000897800000000,  0.0012610700000000 ]  - [   0.0000313200000000,  0.0007560300000000,  0.0002664100000000 ]  - [   0.0006312600000000,  0.0002797500000000, -0.0012491700000000 ]  - [   0.0000285700000000,  0.0007170300000000,  0.0002254600000000 ]  - [  -0.0007801500000000, -0.0001424400000000, -0.0000317000000000 ]  - [   0.0000411700000000, -0.0007148500000000, -0.0000648800000000 ]  - [  -0.0000950100000000,  0.0004757800000000, -0.0000391700000000 ]  - [   0.0000678500000000, -0.0006685000000000, -0.0000613800000000 ]  - [  -0.0002233200000000, -0.0004175800000000, -0.0002542600000000 ]  - [   0.0001807500000000, -0.0004149500000000,  0.0004013400000000 ]  - [   0.0003140700000000, -0.0004855600000000,  0.0006423000000000 ]  - [  -0.0003583900000000, -0.0004847600000000, -0.0004930500000000 ]  - [  -0.0003173100000000,  0.0020709900000000, -0.0000104900000000 ]  - [   0.0000648100000000, -0.0005834100000000, -0.0000648200000000 ]  - [   0.0001890600000000,  0.0008423900000000, -0.0000329400000000 ]  - [   0.0000242300000000, -0.0004299500000000, -0.0000675500000000 ]  - [   0.0000410300000000, -0.0009053500000000, -0.0000649200000000 ]  - [   0.0003171200000000,  0.0015739900000000, -0.0001417500000000 ]  - [   0.0000802300000000, -0.0007520300000000, -0.0000607200000000 ]  - [  -0.0000811100000000,  0.0005157400000000, -0.0000958600000000 ]  - [  -0.0000236100000000,  0.0010548900000000,  0.0000729600000000 ]  - [  -0.0000217500000000, -0.0004256000000000,  0.0000745700000000 ]  - [  -0.0000278800000000,  0.0014170600000000,  0.0000847200000000 ]  - [  -0.0000219300000000, -0.0004271600000000,  0.0000731800000000 ]  - [   0.0000636700000000, -0.0003931900000000, -0.0000643200000000 ]  - [   0.0008757500000000,  0.0001761900000000, -0.0000954400000000 ]  - [   0.0000377300000000, -0.0003473000000000, -0.0000669200000000 ]  - [   0.0001959800000000,  0.0007909100000000, -0.0000885400000000 ]  - [  -0.0000564800000000,  0.0092008000000000, -0.0002025200000000 ]  - [  -0.0000195800000000, -0.0008688600000000, -0.0001155800000000 ]  - [  -0.0000175000000000,  0.0024008900000000, -0.0001161100000000 ]  - [  -0.0000209000000000, -0.0008721300000000, -0.0001199400000000 ]  - [   0.0004927500000000, -0.0008484700000000, -0.0011742600000000 ]  - [  -0.0005383300000000, -0.0008416700000000,  0.0009379400000000 ]  - [  -0.0004809000000000, -0.0007379500000000,  0.0006952600000000 ]  - [   0.0004398400000000, -0.0007446700000000, -0.0009309600000000 ]- atom:    1  displacement:    [  -0.0070601571536390,  0.0000000004517093,  0.0070819616608621 ]  forces:  - [   0.0077583500000000, -0.0000011300000000, -0.0300197200000000 ]  - 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