# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/471489f3-c00d-46ac-a61c-f7daee58f834/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 Rb3SbS4 / Pnma (62) / materials id 17154](https://mdr.nims.go.jp/datasets/bb22638e-993e-4151-86ed-3bdc60c2db46)

## Fulltext

phonopy:   version: 2.17.1   frequency\_unit\_conversion\_factor: 15.633302   symmetry\_tolerance: 1.00000e-05   configuration:     save\_params: ".true."  physical\_unit:   atomic\_mass: "AMU"   length: "angstrom"   force\_constants: "eV/angstrom^2"  space\_group:   type: "Pnma"   number: 62   Hall\_symbol: "-P 2ac 2n"  supercell\_matrix: - \[   2,   0,   0 \] - \[   0,   1,   0 \] - \[   0,   0,   2 \]  primitive\_cell:   lattice:   - \[     9.528475210000000,     0.000000000000000,     0.000000000000000 \] # a   - \[     0.000000000000000,    11.068924440000000,     0.000000000000000 \] # b   - \[     0.000000000000000,     0.000000000000000,     9.900609060000001 \] # c   points:   - symbol: S  # 1     coordinates: \[  0.849025130000000,  0.426086050000000,  0.036273520000000 \]     mass: 32.065000   - symbol: S  # 2     coordinates: \[  0.349025130000000,  0.073913950000000,  0.463726480000000 \]     mass: 32.065000   - symbol: S  # 3     coordinates: \[  0.650974870000000,  0.573913950000000,  0.536273520000000 \]     mass: 32.065000   - symbol: S  # 4     coordinates: \[  0.150974870000000,  0.926086050000000,  0.963726480000000 \]     mass: 32.065000   - symbol: S  # 5     coordinates: \[  0.150974870000000,  0.573913950000000,  0.963726480000000 \]     mass: 32.065000   - symbol: S  # 6     coordinates: \[  0.650974870000000,  0.926086050000000,  0.536273520000000 \]     mass: 32.065000   - symbol: S  # 7     coordinates: \[  0.349025130000000,  0.426086050000000,  0.463726480000000 \]     mass: 32.065000   - symbol: S  # 8     coordinates: \[  0.849025130000000,  0.073913950000000,  0.036273520000000 \]     mass: 32.065000   - symbol: S  # 9     coordinates: \[  0.495310940000000,  0.750000000000000,  0.906442870000000 \]     mass: 32.065000   - symbol: S  # 10     coordinates: \[  0.995310940000000,  0.750000000000000,  0.593557130000000 \]     mass: 32.065000   - symbol: S  # 11     coordinates: \[  0.004689060000000,  0.250000000000000,  0.406442870000000 \]     mass: 32.065000   - symbol: S  # 12     coordinates: \[  0.504689060000000,  0.250000000000000,  0.093557130000000 \]     mass: 32.065000   - symbol: S  # 13     coordinates: \[  0.315255630000000,  0.750000000000000,  0.251910430000000 \]     mass: 32.065000   - symbol: S  # 14     coordinates: \[  0.684744370000000,  0.250000000000000,  0.748089570000000 \]     mass: 32.065000   - symbol: S  # 15     coordinates: \[  0.184744370000000,  0.250000000000000,  0.751910430000000 \]     mass: 32.065000   - symbol: S  # 16     coordinates: \[  0.815255630000000,  0.750000000000000,  0.248089570000000 \]     mass: 32.065000   - symbol: Rb # 17     coordinates: \[  0.359356820000000,  0.750000000000000,  0.576078750000000 \]     mass: 85.467800   - symbol: Rb # 18     coordinates: \[  0.938091170000000,  0.043354870000000,  0.702328480000000 \]     mass: 85.467800   - symbol: Rb # 19     coordinates: \[  0.061908830000000,  0.543354870000000,  0.297671520000000 \]     mass: 85.467800   - symbol: Rb # 20     coordinates: \[  0.561908830000000,  0.956645130000000,  0.202328480000000 \]     mass: 85.467800   - symbol: Rb # 21     coordinates: \[  0.561908830000000,  0.543354870000000,  0.202328480000000 \]     mass: 85.467800   - symbol: Rb # 22     coordinates: \[  0.061908830000000,  0.956645130000000,  0.297671520000000 \]     mass: 85.467800   - symbol: Rb # 23     coordinates: \[  0.938091170000000,  0.456645130000000,  0.702328480000000 \]     mass: 85.467800   - symbol: Rb # 24     coordinates: \[  0.438091170000000,  0.043354870000000,  0.797671520000000 \]     mass: 85.467800   - symbol: Rb # 25     coordinates: \[  0.640643180000000,  0.250000000000000,  0.423921250000000 \]     mass: 85.467800   - symbol: Rb # 26     coordinates: \[  0.859356820000000,  0.750000000000000,  0.923921250000000 \]     mass: 85.467800   - symbol: Rb # 27     coordinates: \[  0.140643180000000,  0.250000000000000,  0.076078750000000 \]     mass: 85.467800   - symbol: Rb # 28     coordinates: \[  0.438091170000000,  0.456645130000000,  0.797671520000000 \]     mass: 85.467800   - symbol: Sb # 29     coordinates: \[  0.276159150000000,  0.750000000000000,  0.017426600000000 \]     mass: 121.760000   - symbol: Sb # 30     coordinates: \[  0.776159150000000,  0.750000000000000,  0.482573400000000 \]     mass: 121.760000   - symbol: Sb # 31     coordinates: \[  0.223840850000000,  0.250000000000000,  0.517426600000000 \]     mass: 121.760000   - symbol: Sb # 32     coordinates: \[  0.723840850000000,  0.250000000000000,  0.982573400000000 \]     mass: 121.760000   reciprocal\_lattice: # without 2pi   - \[     0.104948585997318,     0.000000000000000,     0.000000000000000 \] # a\*   - \[     0.000000000000000,     0.090343014393185,     0.000000000000000 \] # b\*   - \[     0.000000000000000,     0.000000000000000,     0.101003887128536 \] # c\*  unit\_cell:   lattice:   - \[     9.528475210000000,     0.000000000000000,     0.000000000000000 \] # a   - \[     0.000000000000000,    11.068924440000000,     0.000000000000000 \] # b   - \[     0.000000000000000,     0.000000000000000,     9.900609060000001 \] # c   points:   - symbol: S  # 1     coordinates: \[  0.849025130000000,  0.426086050000000,  0.036273520000000 \]     mass: 32.065000     reduced\_to: 1   - symbol: S  # 2     coordinates: \[  0.349025130000000,  0.073913950000000,  0.463726480000000 \]     mass: 32.065000     reduced\_to: 2   - symbol: S  # 3     coordinates: \[  0.650974870000000,  0.573913950000000,  0.536273520000000 \]     mass: 32.065000     reduced\_to: 3   - symbol: S  # 4     coordinates: \[  0.150974870000000,  0.926086050000000,  0.963726480000000 \]     mass: 32.065000     reduced\_to: 4   - symbol: S  # 5     coordinates: \[  0.150974870000000,  0.573913950000000,  0.963726480000000 \]     mass: 32.065000     reduced\_to: 5   - symbol: S  # 6     coordinates: \[  0.650974870000000,  0.926086050000000,  0.536273520000000 \]     mass: 32.065000     reduced\_to: 6   - symbol: S  # 7     coordinates: \[  0.349025130000000,  0.426086050000000,  0.463726480000000 \]     mass: 32.065000     reduced\_to: 7   - symbol: S  # 8     coordinates: \[  0.849025130000000,  0.073913950000000,  0.036273520000000 \]     mass: 32.065000     reduced\_to: 8   - symbol: S  # 9     coordinates: \[  0.495310940000000,  0.750000000000000,  0.906442870000000 \]     mass: 32.065000     reduced\_to: 9   - symbol: S  # 10     coordinates: \[  0.995310940000000,  0.750000000000000,  0.593557130000000 \]     mass: 32.065000     reduced\_to: 10   - symbol: S  # 11     coordinates: \[  0.004689060000000,  0.250000000000000,  0.406442870000000 \]     mass: 32.065000     reduced\_to: 11   - symbol: S  # 12     coordinates: \[  0.504689060000000,  0.250000000000000,  0.093557130000000 \]     mass: 32.065000     reduced\_to: 12   - symbol: S  # 13     coordinates: \[  0.315255630000000,  0.750000000000000,  0.251910430000000 \]     mass: 32.065000     reduced\_to: 13   - symbol: S  # 14     coordinates: \[  0.684744370000000,  0.250000000000000,  0.748089570000000 \]     mass: 32.065000     reduced\_to: 14   - symbol: S  # 15     coordinates: \[  0.184744370000000,  0.250000000000000,  0.751910430000000 \]     mass: 32.065000     reduced\_to: 15   - symbol: S  # 16     coordinates: \[  0.815255630000000,  0.750000000000000,  0.248089570000000 \]     mass: 32.065000     reduced\_to: 16   - symbol: Rb # 17     coordinates: \[  0.359356820000000,  0.750000000000000,  0.576078750000000 \]     mass: 85.467800     reduced\_to: 17   - symbol: Rb # 18     coordinates: \[  0.938091170000000,  0.043354870000000,  0.702328480000000 \]     mass: 85.467800     reduced\_to: 18   - symbol: Rb # 19     coordinates: \[  0.061908830000000,  0.543354870000000,  0.297671520000000 \]     mass: 85.467800     reduced\_to: 19   - symbol: Rb # 20     coordinates: \[  0.561908830000000,  0.956645130000000,  0.202328480000000 \]     mass: 85.467800     reduced\_to: 20   - symbol: Rb # 21     coordinates: \[  0.561908830000000,  0.543354870000000,  0.202328480000000 \]     mass: 85.467800     reduced\_to: 21   - symbol: Rb # 22     coordinates: \[  0.061908830000000,  0.956645130000000,  0.297671520000000 \]     mass: 85.467800     reduced\_to: 22   - symbol: Rb # 23     coordinates: \[  0.938091170000000,  0.456645130000000,  0.702328480000000 \]     mass: 85.467800     reduced\_to: 23   - symbol: Rb # 24     coordinates: \[  0.438091170000000,  0.043354870000000,  0.797671520000000 \]     mass: 85.467800     reduced\_to: 24   - symbol: Rb # 25     coordinates: \[  0.640643180000000,  0.250000000000000,  0.423921250000000 \]     mass: 85.467800     reduced\_to: 25   - symbol: Rb # 26     coordinates: \[  0.859356820000000,  0.750000000000000,  0.923921250000000 \]     mass: 85.467800     reduced\_to: 26   - symbol: Rb # 27     coordinates: \[  0.140643180000000,  0.250000000000000,  0.076078750000000 \]     mass: 85.467800     reduced\_to: 27   - symbol: Rb # 28     coordinates: \[  0.438091170000000,  0.456645130000000,  0.797671520000000 \]     mass: 85.467800     reduced\_to: 28   - symbol: Sb # 29     coordinates: \[  0.276159150000000,  0.750000000000000,  0.017426600000000 \]     mass: 121.760000     reduced\_to: 29   - symbol: Sb # 30     coordinates: \[  0.776159150000000,  0.750000000000000,  0.482573400000000 \]     mass: 121.760000     reduced\_to: 30   - symbol: Sb # 31     coordinates: \[  0.223840850000000,  0.250000000000000,  0.517426600000000 \]     mass: 121.760000     reduced\_to: 31   - symbol: Sb # 32     coordinates: \[  0.723840850000000,  0.250000000000000,  0.982573400000000 \]     mass: 121.760000     reduced\_to: 32  supercell:   lattice:   - \[    19.056950420000000,     0.000000000000000,     0.000000000000000 \] # a   - \[     0.000000000000000,    11.068924440000000,     0.000000000000000 \] # b   - \[     0.000000000000000,     0.000000000000000,    19.801218120000001 \] # c   points:   - symbol: S  # 1     coordinates: \[  0.424512565000000,  0.426086050000000,  0.018136760000000 \]     mass: 32.065000     reduced\_to: 1   - symbol: S  # 2     coordinates: \[  0.924512565000000,  0.426086050000000,  0.018136760000000 \]     mass: 32.065000     reduced\_to: 1   - symbol: S  # 3     coordinates: \[  0.424512565000000,  0.426086050000000,  0.518136760000000 \]     mass: 32.065000     reduced\_to: 1   - symbol: S  # 4     coordinates: \[  0.924512565000000,  0.426086050000000,  0.518136760000000 \]     mass: 32.065000     reduced\_to: 1   - symbol: S  # 5     coordinates: \[  0.174512565000000,  0.073913950000000,  0.231863240000000 \]     mass: 32.065000     reduced\_to: 5   - symbol: S  # 6     coordinates: \[  0.674512565000000,  0.073913950000000,  0.231863240000000 \]     mass: 32.065000     reduced\_to: 5   - symbol: S  # 7     coordinates: \[  0.174512565000000,  0.073913950000000,  0.731863240000000 \]     mass: 32.065000     reduced\_to: 5   - symbol: S  # 8     coordinates: \[  0.674512565000000,  0.073913950000000,  0.731863240000000 \]     mass: 32.065000     reduced\_to: 5   - symbol: S  # 9     coordinates: \[  0.325487435000000,  0.573913950000000,  0.268136760000000 \]     mass: 32.065000     reduced\_to: 9   - symbol: S  # 10     coordinates: \[  0.825487435000000,  0.573913950000000,  0.268136760000000 \]     mass: 32.065000     reduced\_to: 9   - symbol: S  # 11     coordinates: \[  0.325487435000000,  0.573913950000000,  0.768136760000000 \]     mass: 32.065000     reduced\_to: 9   - symbol: S  # 12     coordinates: \[  0.825487435000000,  0.573913950000000,  0.768136760000000 \]     mass: 32.065000     reduced\_to: 9   - symbol: S  # 13     coordinates: \[  0.075487435000000,  0.926086050000000,  0.481863240000000 \]     mass: 32.065000     reduced\_to: 13   - symbol: S  # 14     coordinates: \[  0.575487435000000,  0.926086050000000,  0.481863240000000 \]     mass: 32.065000     reduced\_to: 13   - symbol: S  # 15     coordinates: \[  0.075487435000000,  0.926086050000000,  0.981863240000000 \]     mass: 32.065000     reduced\_to: 13   - symbol: S  # 16     coordinates: \[  0.575487435000000,  0.926086050000000,  0.981863240000000 \]     mass: 32.065000     reduced\_to: 13   - symbol: S  # 17     coordinates: \[  0.075487435000000,  0.573913950000000,  0.481863240000000 \]     mass: 32.065000     reduced\_to: 17   - symbol: S  # 18     coordinates: \[  0.575487435000000,  0.573913950000000,  0.481863240000000 \]     mass: 32.065000     reduced\_to: 17   - symbol: S  # 19     coordinates: \[  0.075487435000000,  0.573913950000000,  0.981863240000000 \]     mass: 32.065000     reduced\_to: 17   - symbol: S  # 20     coordinates: \[  0.575487435000000,  0.573913950000000,  0.981863240000000 \]     mass: 32.065000     reduced\_to: 17   - symbol: S  # 21     coordinates: \[  0.325487435000000,  0.926086050000000,  0.268136760000000 \]     mass: 32.065000     reduced\_to: 21   - symbol: S  # 22     coordinates: \[  0.825487435000000,  0.926086050000000,  0.268136760000000 \]     mass: 32.065000     reduced\_to: 21   - symbol: S  # 23     coordinates: \[  0.325487435000000,  0.926086050000000,  0.768136760000000 \]     mass: 32.065000     reduced\_to: 21   - symbol: S  # 24     coordinates: \[  0.825487435000000,  0.926086050000000,  0.768136760000000 \]     mass: 32.065000     reduced\_to: 21   - symbol: S  # 25     coordinates: \[  0.174512565000000,  0.426086050000000,  0.231863240000000 \]     mass: 32.065000     reduced\_to: 25   - symbol: S  # 26     coordinates: \[  0.674512565000000,  0.426086050000000,  0.231863240000000 \]     mass: 32.065000     reduced\_to: 25   - symbol: S  # 27     coordinates: \[  0.174512565000000,  0.426086050000000,  0.731863240000000 \]     mass: 32.065000     reduced\_to: 25   - symbol: S  # 28     coordinates: \[  0.674512565000000,  0.426086050000000,  0.731863240000000 \]     mass: 32.065000     reduced\_to: 25   - symbol: S  # 29     coordinates: \[  0.424512565000000,  0.073913950000000,  0.018136760000000 \]     mass: 32.065000     reduced\_to: 29   - symbol: S  # 30     coordinates: \[  0.924512565000000,  0.073913950000000,  0.018136760000000 \]     mass: 32.065000     reduced\_to: 29   - symbol: S  # 31     coordinates: \[  0.424512565000000,  0.073913950000000,  0.518136760000000 \]     mass: 32.065000     reduced\_to: 29   - symbol: S  # 32     coordinates: \[  0.924512565000000,  0.073913950000000,  0.518136760000000 \]     mass: 32.065000     reduced\_to: 29   - symbol: S  # 33     coordinates: \[  0.247655470000000,  0.750000000000000,  0.453221435000000 \]     mass: 32.065000     reduced\_to: 33   - symbol: S  # 34     coordinates: \[  0.747655470000000,  0.750000000000000,  0.453221435000000 \]     mass: 32.065000     reduced\_to: 33   - symbol: S  # 35     coordinates: \[  0.247655470000000,  0.750000000000000,  0.953221435000000 \]     mass: 32.065000     reduced\_to: 33   - symbol: S  # 36     coordinates: \[  0.747655470000000,  0.750000000000000,  0.953221435000000 \]     mass: 32.065000     reduced\_to: 33   - symbol: S  # 37     coordinates: \[  0.497655470000000,  0.750000000000000,  0.296778565000000 \]     mass: 32.065000     reduced\_to: 37   - symbol: S  # 38     coordinates: \[  0.997655470000000,  0.750000000000000,  0.296778565000000 \]     mass: 32.065000     reduced\_to: 37   - symbol: S  # 39     coordinates: \[  0.497655470000000,  0.750000000000000,  0.796778565000000 \]     mass: 32.065000     reduced\_to: 37   - symbol: S  # 40     coordinates: \[  0.997655470000000,  0.750000000000000,  0.796778565000000 \]     mass: 32.065000     reduced\_to: 37   - symbol: S  # 41     coordinates: \[  0.002344530000000,  0.250000000000000,  0.203221435000000 \]     mass: 32.065000     reduced\_to: 41   - symbol: S  # 42     coordinates: \[  0.502344530000000,  0.250000000000000,  0.203221435000000 \]     mass: 32.065000     reduced\_to: 41   - symbol: S  # 43     coordinates: \[  0.002344530000000,  0.250000000000000,  0.703221435000000 \]     mass: 32.065000     reduced\_to: 41   - symbol: S  # 44     coordinates: \[  0.502344530000000,  0.250000000000000,  0.703221435000000 \]     mass: 32.065000     reduced\_to: 41   - symbol: S  # 45     coordinates: \[  0.252344530000000,  0.250000000000000,  0.046778565000000 \]     mass: 32.065000     reduced\_to: 45   - symbol: S  # 46     coordinates: \[  0.752344530000000,  0.250000000000000,  0.046778565000000 \]     mass: 32.065000     reduced\_to: 45   - symbol: S  # 47     coordinates: \[  0.252344530000000,  0.250000000000000,  0.546778565000000 \]     mass: 32.065000     reduced\_to: 45   - symbol: S  # 48     coordinates: \[  0.752344530000000,  0.250000000000000,  0.546778565000000 \]     mass: 32.065000     reduced\_to: 45   - symbol: S  # 49     coordinates: \[  0.157627815000000,  0.750000000000000,  0.125955215000000 \]     mass: 32.065000     reduced\_to: 49   - symbol: S  # 50     coordinates: \[  0.657627815000000,  0.750000000000000,  0.125955215000000 \]     mass: 32.065000     reduced\_to: 49   - symbol: S  # 51     coordinates: \[  0.157627815000000,  0.750000000000000,  0.625955215000000 \]     mass: 32.065000     reduced\_to: 49   - symbol: S  # 52     coordinates: \[  0.657627815000000,  0.750000000000000,  0.625955215000000 \]     mass: 32.065000     reduced\_to: 49   - symbol: S  # 53     coordinates: \[  0.342372185000000,  0.250000000000000,  0.374044785000000 \]     mass: 32.065000     reduced\_to: 53   - symbol: S  # 54     coordinates: \[  0.842372185000000,  0.250000000000000,  0.374044785000000 \]     mass: 32.065000     reduced\_to: 53   - symbol: S  # 55     coordinates: \[  0.342372185000000,  0.250000000000000,  0.874044785000000 \]     mass: 32.065000     reduced\_to: 53   - symbol: S  # 56     coordinates: \[  0.842372185000000,  0.250000000000000,  0.874044785000000 \]     mass: 32.065000     reduced\_to: 53   - symbol: S  # 57     coordinates: \[  0.092372185000000,  0.250000000000000,  0.375955215000000 \]     mass: 32.065000     reduced\_to: 57   - symbol: S  # 58     coordinates: \[  0.592372185000000,  0.250000000000000,  0.375955215000000 \]     mass: 32.065000     reduced\_to: 57   - symbol: S  # 59     coordinates: \[  0.092372185000000,  0.250000000000000,  0.875955215000000 \]     mass: 32.065000     reduced\_to: 57   - symbol: S  # 60     coordinates: \[  0.592372185000000,  0.250000000000000,  0.875955215000000 \]     mass: 32.065000     reduced\_to: 57   - symbol: S  # 61     coordinates: \[  0.407627815000000,  0.750000000000000,  0.124044785000000 \]     mass: 32.065000     reduced\_to: 61   - symbol: S  # 62     coordinates: \[  0.907627815000000,  0.750000000000000,  0.124044785000000 \]     mass: 32.065000     reduced\_to: 61   - symbol: S  # 63     coordinates: \[  0.407627815000000,  0.750000000000000,  0.624044785000000 \]     mass: 32.065000     reduced\_to: 61   - symbol: S  # 64     coordinates: \[  0.907627815000000,  0.750000000000000,  0.624044785000000 \]     mass: 32.065000     reduced\_to: 61   - symbol: Rb # 65     coordinates: \[  0.179678410000000,  0.750000000000000,  0.288039375000000 \]     mass: 85.467800     reduced\_to: 65   - symbol: Rb # 66     coordinates: \[  0.679678410000000,  0.750000000000000,  0.288039375000000 \]     mass: 85.467800     reduced\_to: 65   - symbol: Rb # 67     coordinates: \[  0.179678410000000,  0.750000000000000,  0.788039375000000 \]     mass: 85.467800     reduced\_to: 65   - symbol: Rb # 68     coordinates: \[  0.679678410000000,  0.750000000000000,  0.788039375000000 \]     mass: 85.467800     reduced\_to: 65   - symbol: Rb # 69     coordinates: \[  0.469045585000000,  0.043354870000000,  0.351164240000000 \]     mass: 85.467800     reduced\_to: 69   - symbol: Rb # 70     coordinates: \[  0.969045585000000,  0.043354870000000,  0.351164240000000 \]     mass: 85.467800     reduced\_to: 69   - symbol: Rb # 71     coordinates: \[  0.469045585000000,  0.043354870000000,  0.851164240000000 \]     mass: 85.467800     reduced\_to: 69   - symbol: Rb # 72     coordinates: \[  0.969045585000000,  0.043354870000000,  0.851164240000000 \]     mass: 85.467800     reduced\_to: 69   - symbol: Rb # 73     coordinates: \[  0.030954415000000,  0.543354870000000,  0.148835760000000 \]     mass: 85.467800     reduced\_to: 73   - symbol: Rb # 74     coordinates: \[  0.530954415000000,  0.543354870000000,  0.148835760000000 \]     mass: 85.467800     reduced\_to: 73   - symbol: Rb # 75     coordinates: \[  0.030954415000000,  0.543354870000000,  0.648835760000000 \]     mass: 85.467800     reduced\_to: 73   - symbol: Rb # 76     coordinates: \[  0.530954415000000,  0.543354870000000,  0.648835760000000 \]     mass: 85.467800     reduced\_to: 73   - symbol: Rb # 77     coordinates: \[  0.280954415000000,  0.956645130000000,  0.101164240000000 \]     mass: 85.467800     reduced\_to: 77   - symbol: Rb # 78     coordinates: \[  0.780954415000000,  0.956645130000000,  0.101164240000000 \]     mass: 85.467800     reduced\_to: 77   - symbol: Rb # 79     coordinates: \[  0.280954415000000,  0.956645130000000,  0.601164240000000 \]     mass: 85.467800     reduced\_to: 77   - 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\[   0.0001646100000000, -0.0002240400000000,  0.0000495800000000 \]   - \[  -0.0000369600000000,  0.0000018700000000,  0.0002524800000000 \]   - \[  -0.0000164600000000,  0.0000017200000000,  0.0000791800000000 \]   - \[  -0.0008027400000000, -0.0003173900000000,  0.0006404800000000 \]   - \[   0.0002941400000000, -0.0000020800000000, -0.0002070500000000 \]   - \[  -0.0009486300000000,  0.0001269200000000, -0.0001855600000000 \]   - \[   0.0003158600000000, -0.0000151800000000, -0.0001321000000000 \]   - \[   0.0005290500000000,  0.0000231000000000, -0.0001140100000000 \]   - \[   0.0007852400000000,  0.0000352000000000,  0.0006225400000000 \]   - \[   0.0002559100000000, -0.0000044300000000,  0.0006540900000000 \]   - \[  -0.0000832500000000,  0.0000761100000000, -0.0012147700000000 \]   - \[  -0.0002385700000000,  0.0000001300000000, -0.0001023400000000 \]   - \[   0.0002658400000000,  0.0000003200000000, -0.0000645000000000 \]   - \[  -0.0394760500000000, -0.0422364200000000, -0.0130684300000000 \]   - \[   0.0008738000000000, -0.0000226800000000, -0.0003472800000000 \] - atom:    1   displacement:     \[   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 \]   forces:   - \[  -0.0444427200000000, -0.0953554300000000, -0.0235936800000000 \]   - \[   0.0000736900000000, -0.0001257800000000,  0.0000295700000000 \]   - \[  -0.0000127000000000, -0.0000654900000000,  0.0000902700000000 \]   - \[   0.0000357500000000, -0.0000305800000000,  0.0000701100000000 \]   - \[   0.0001306200000000,  0.0000260200000000, -0.0002469600000000 \]   - \[  -0.0000499800000000,  0.0000269200000000, -0.0000761400000000 \]   - \[   0.0002059400000000,  0.0000836600000000,  0.0001381500000000 \]   - \[  -0.0000426700000000,  0.0000847700000000,  0.0000090100000000 \]   - \[  -0.0000688400000000,  0.0001442700000000,  0.0004285800000000 \]   - \[   0.0000153200000000,  0.0000053000000000,  0.0000640800000000 \]   - \[  -0.0002540300000000,  0.0001455000000000, -0.0003279800000000 \]   - \[   0.0000289500000000,  0.0000052600000000,  0.0000095100000000 \]   - 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\[   0.0000107000000000,  0.0003256700000000,  0.0005322900000000 \]   - \[  -0.0000450100000000,  0.0000089600000000,  0.0000187300000000 \]   - \[  -0.0000297900000000,  0.0000881000000000, -0.0005888100000000 \]   - \[  -0.0000319300000000,  0.0000008300000000,  0.0000078600000000 \]   - \[   0.0000290200000000, -0.0000078900000000, -0.0000902600000000 \]   - \[  -0.0000007100000000, -0.0000002700000000, -0.0000109800000000 \]   - \[  -0.0004329500000000, -0.0018928100000000, -0.0002359700000000 \]   - \[  -0.0000985700000000,  0.0000142400000000,  0.0000270400000000 \]   - \[  -0.0005331200000000,  0.0000468100000000,  0.0000225600000000 \]   - \[  -0.0017512200000000,  0.0029546300000000, -0.0002021900000000 \]   - \[  -0.0000265700000000,  0.0000021900000000, -0.0000639400000000 \]   - \[  -0.0000047700000000,  0.0000011800000000, -0.0000424200000000 \]   - \[   0.0000908900000000, -0.0000048200000000, -0.0000378400000000 \]   - \[   0.0000310100000000, -0.0000334200000000, -0.0000201400000000 \]   - \[   0.0005935000000000,  0.0008012700000000,  0.0004518500000000 \]   - \[  -0.0000290000000000,  0.0001263100000000,  0.0001103100000000 \]   - \[   0.0007598800000000,  0.0000219500000000,  0.0000653500000000 \]   - \[   0.0004524500000000, -0.0019971600000000, -0.0001248600000000 \]   - \[   0.0000210200000000,  0.0000010100000000,  0.0000211800000000 \]   - \[  -0.0000473600000000, -0.0000100800000000,  0.0000855600000000 \]   - \[   0.0003273300000000, -0.0000572500000000, -0.0010879100000000 \]   - \[  -0.0000839400000000, -0.0000026600000000, -0.0001684100000000 \]   - \[   0.0005029700000000, -0.0005448700000000,  0.0000376000000000 \]   - \[  -0.0001085100000000,  0.0000144300000000, -0.0001150200000000 \]   - \[  -0.0000189300000000,  0.0002709800000000,  0.0002109900000000 \]   - \[   0.0004743000000000,  0.0001347700000000,  0.0000896500000000 \]   - \[  -0.0001892900000000,  0.0001121200000000, -0.0001270300000000 \]   - \[   0.0001173400000000,  0.0000718500000000, -0.0000876800000000 \]   - \[   0.0001556200000000,  0.0000146000000000, -0.0002324100000000 \]   - \[   0.0000140700000000, -0.0000017100000000, -0.0001797800000000 \]   - \[   0.0403115600000000,  0.0817015300000000,  0.0185494200000000 \]   - \[   0.0000554700000000, -0.0000401900000000, -0.0001514800000000 \] - atom:    1   displacement:     \[   0.0000000000000000, -0.0100000000000000,  0.0000000000000000 \]   forces:   - \[   0.0467380200000000,  0.0983607300000000,  0.0246909100000000 \]   - \[  -0.0000472300000000,  0.0000673900000000,  0.0000508200000000 \]   - \[   0.0000416400000000,  0.0000075900000000, -0.0000101900000000 \]   - \[  -0.0000080900000000, -0.0000275700000000,  0.0000100900000000 \]   - \[  -0.0001022500000000,  0.0000322600000000,  0.0001678100000000 \]   - \[   0.0000750100000000,  0.0000331900000000, -0.0000043800000000 \]   - \[  -0.0001785500000000, -0.0000261400000000, -0.0002193700000000 \]   - \[   0.0000699100000000, -0.0000249800000000, -0.0000868000000000 \]   - \[   0.0000401900000000, -0.0000905900000000, -0.0003506900000000 \]   - \[  -0.0000441700000000,  0.0000520900000000,  0.0000147400000000 \]   - \[   0.0002277600000000, -0.0000893500000000,  0.0004062600000000 \]   - \[  -0.0000578400000000,  0.0000520500000000,  0.0000686400000000 \]   - \[  -0.0000102200000000, -0.0000407100000000, -0.0000740000000000 \]   - \[  -0.0000284300000000, -0.0000464100000000, -0.0000821900000000 \]   - \[   0.0001228100000000, -0.0004009400000000,  0.0000141000000000 \]   - \[   0.0004285200000000, -0.0014999700000000,  0.0001080500000000 \]   - \[  -0.0000099700000000,  0.0000342700000000, -0.0000783800000000 \]   - \[  -0.0000300700000000,  0.0000359100000000, -0.0000842900000000 \]   - \[   0.0000790400000000,  0.0001846500000000,  0.0000188300000000 \]   - \[  -0.0000471200000000, -0.0015804800000000, -0.0007722700000000 \]   - \[   0.0002798900000000, -0.0004653200000000, -0.0001544600000000 \]   - \[  -0.0000544800000000, -0.0000541300000000,  0.0000124900000000 \]   - \[   0.0001689100000000, -0.0004659300000000, -0.0000892600000000 \]   - 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\[   0.0001127800000000,  0.0000290400000000,  0.0001009500000000 \]   - \[   0.0000033400000000,  0.0000521000000000, -0.0000720200000000 \]   - \[   0.0000304000000000,  0.0000370400000000, -0.0001286400000000 \]   - \[   0.0000501500000000,  0.0001374000000000,  0.0000081600000000 \]   - \[   0.0000656600000000,  0.0000683100000000, -0.0000087000000000 \]   - \[  -0.0005075300000000,  0.0005358300000000,  0.0006490900000000 \]   - \[   0.0001125900000000,  0.0001111900000000, -0.0000480900000000 \]   - \[  -0.0000581000000000, -0.0000224100000000,  0.0000001400000000 \]   - \[   0.0003947600000000, -0.0000012000000000,  0.0002310000000000 \]   - \[  -0.0000111900000000,  0.0000104800000000,  0.0000503100000000 \]   - \[  -0.0000367200000000,  0.0000277400000000, -0.0000364400000000 \]   - \[   0.0004731000000000,  0.0008085200000000, -0.0006267500000000 \]   - \[   0.0000036800000000,  0.0000726200000000, -0.0000011300000000 \]   - \[  -0.0000590900000000, -0.0000052100000000,  0.0000632800000000 \]   - \[  -0.0000399100000000, -0.0000363100000000, -0.0000029000000000 \]   - \[  -0.0000800000000000, -0.0006398700000000, -0.0000349500000000 \]   - \[   0.0001034300000000, -0.0000484600000000,  0.0000177500000000 \]   - \[  -0.0000677800000000,  0.0000014000000000,  0.0000146200000000 \]   - \[  -0.0000372000000000,  0.0000384500000000, -0.0000020200000000 \]   - \[  -0.0000006200000000,  0.0000349800000000,  0.0000010100000000 \]   - \[  -0.0005171400000000,  0.0004604900000000, -0.0005374100000000 \]   - \[   0.0000001900000000, -0.0000046200000000,  0.0000548900000000 \]   - \[  -0.0000721600000000,  0.0000035400000000,  0.0000583100000000 \]   - \[   0.0000612300000000, -0.0001758800000000,  0.0001119700000000 \]   - \[   0.0000579000000000, -0.0000699400000000, -0.0000035900000000 \]   - \[   0.0000408700000000, -0.0010834900000000, -0.0004566600000000 \]   - \[   0.0000966000000000, -0.0001099200000000, -0.0000415100000000 \]   - \[   0.0000039100000000,  0.0000860000000000,  0.0000483300000000 \]   - \[   0.0000514300000000,  0.0000704200000000,  0.0000392900000000 \]   - \[   0.0006156500000000,  0.0006380600000000,  0.0001976800000000 \]   - \[  -0.0000282400000000,  0.0001695100000000, -0.0000116200000000 \]   - \[  -0.0000408600000000, -0.0003319700000000, -0.0005060100000000 \]   - \[   0.0000224700000000, -0.0000089500000000,  0.0000032900000000 \]   - \[   0.0000053900000000, -0.0000883700000000,  0.0006130100000000 \]   - \[   0.0000091100000000, -0.0000008800000000,  0.0000141600000000 \]   - \[  -0.0000057200000000,  0.0000079100000000,  0.0001124300000000 \]   - \[   0.0000246600000000,  0.0000002400000000,  0.0000331100000000 \]   - \[   0.0004514500000000,  0.0019527100000000,  0.0002411800000000 \]   - \[   0.0001223800000000, -0.0000142500000000, -0.0000052800000000 \]   - \[   0.0005123300000000, -0.0000467700000000, -0.0000443100000000 \]   - \[   0.0018009800000000, -0.0029998800000000,  0.0001868500000000 \]   - \[   0.0000031300000000, -0.0000022400000000,  0.0000421700000000 \]   - \[  -0.0000192100000000, -0.0000011100000000,  0.0000210500000000 \]   - \[  -0.0000039600000000, -0.0000976200000000,  0.0000733400000000 \]   - \[   0.0000568400000000, -0.0000684800000000,  0.0000560300000000 \]   - \[  -0.0005108900000000, -0.0009037300000000, -0.0004190900000000 \]   - \[   0.0001197400000000, -0.0002282500000000, -0.0000760100000000 \]   - \[  -0.0008298000000000, -0.0000214600000000,  0.0001807900000000 \]   - \[  -0.0005062200000000,  0.0020214400000000,  0.0003754000000000 \]   - \[  -0.0000953600000000, -0.0000010700000000,  0.0002310700000000 \]   - \[  -0.0000268700000000,  0.0000100700000000,  0.0001658000000000 \]   - \[  -0.0003985500000000,  0.0000611300000000,  0.0008302900000000 \]   - \[   0.0000106600000000,  0.0000024600000000, -0.0000844200000000 \]   - \[  -0.0005786800000000,  0.0005466400000000, -0.0002864000000000 \]   - \[   0.0000351700000000, -0.0000142600000000, -0.0001357900000000 \]   - \[   0.0000941400000000, -0.0002714000000000,  0.0000393200000000 \]   - \[  -0.0003858400000000, -0.0001312100000000,  0.0001666800000000 \]   - \[   0.0002656700000000, -0.0001122200000000,  0.0003799400000000 \]   - \[  -0.0000432400000000, -0.0000715500000000,  0.0003290000000000 \]   - \[  -0.0000824400000000, -0.0000147200000000, -0.0000176600000000 \]   - \[   0.0000616800000000,  0.0000016800000000, -0.0000712500000000 \]   - \[  -0.0424686300000000, -0.0846659400000000, -0.0197978700000000 \]   - \[   0.0000237100000000,  0.0000398900000000, -0.0001008200000000 \] - atom:    1   displacement:     \[   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 \]   forces:   - \[  -0.0148948000000000, -0.0242248700000000, -0.0269476400000000 \]   - \[   0.0000415200000000, -0.0000401700000000, -0.0000839200000000 \]   - \[   0.0000209500000000,  0.0000207700000000,  0.0003109900000000 \]   - \[   0.0000493300000000,  0.0000006200000000,  0.0001581200000000 \]   - \[  -0.0001134000000000, -0.0000066800000000,  0.0000029400000000 \]   - \[   0.0004252700000000, -0.0001789900000000,  0.0000039700000000 \]   - \[   0.0003774700000000,  0.0000774300000000,  0.0001024700000000 \]   - \[  -0.0002276300000000,  0.0002081000000000,  0.0001022700000000 \]   - \[  -0.0000986400000000,  0.0003982200000000,  0.0004510100000000 \]   - \[   0.0000323200000000,  0.0000591300000000,  0.0000333900000000 \]   - \[   0.0000863300000000, -0.0003605000000000,  0.0004512100000000 \]   - \[  -0.0000015300000000,  0.0000048300000000,  0.0000335500000000 \]   - \[   0.0000189100000000, -0.0000639400000000,  0.0001036600000000 \]   - \[   0.0000014100000000, -0.0000723300000000,  0.0001467400000000 \]   - \[   0.0000793700000000,  0.0000243900000000, -0.0002990300000000 \]   - \[  -0.0001323000000000,  0.0001202400000000, -0.0002501600000000 \]   - \[   0.0000188900000000,  0.0000674000000000,  0.0001047000000000 \]   - \[   0.0000000400000000,  0.0000736000000000,  0.0001545600000000 \]   - \[   0.0000409500000000, -0.0000297200000000, -0.0002884400000000 \]   - \[   0.0000824800000000,  0.0007714200000000,  0.0001824500000000 \]   - \[  -0.0001293800000000,  0.0000998300000000,  0.0001432800000000 \]   - \[   0.0000417500000000, -0.0000808000000000,  0.0000287100000000 \]   - \[  -0.0001819000000000,  0.0001675700000000,  0.0001445500000000 \]   - \[  -0.0000028300000000, -0.0000014600000000,  0.0000289500000000 \]   - \[  -0.0002076500000000, -0.0001630500000000,  0.0000858300000000 \]   - \[   0.0003374400000000,  0.0000310400000000,  0.0000864600000000 \]   - \[   0.0002965100000000, -0.0000697900000000,  0.0000707000000000 \]   - \[  -0.0002529000000000, -0.0001300200000000,  0.0000701600000000 \]   - \[  -0.0006851100000000, -0.0004179500000000, -0.0029451500000000 \]   - \[   0.0000456900000000,  0.0000427300000000, -0.0000814900000000 \]   - \[   0.0000244400000000, -0.0000210700000000,  0.0002990300000000 \]   - \[   0.0000488000000000, -0.0000010700000000,  0.0001576800000000 \]   - \[   0.0000237000000000,  0.0000028900000000,  0.0001986000000000 \]   - \[   0.0000259300000000,  0.0000003100000000,  0.0001506900000000 \]   - \[   0.0003325400000000,  0.0000160800000000, -0.0005199100000000 \]   - \[   0.0005692300000000,  0.0002329500000000, -0.0002512600000000 \]   - \[   0.0001362600000000,  0.0001065000000000,  0.0002237700000000 \]   - \[   0.0001861000000000, -0.0000039900000000,  0.0000624300000000 \]   - \[  -0.0001351000000000, -0.0003657500000000,  0.0001190600000000 \]   - \[   0.0001098700000000,  0.0000007200000000, -0.0000118400000000 \]   - \[  -0.0001852600000000, -0.0000200900000000, -0.0000091200000000 \]   - \[   0.0013009800000000, -0.0001688900000000,  0.0008068100000000 \]   - \[   0.0002153100000000, -0.0000068800000000,  0.0000693000000000 \]   - \[  -0.0005636500000000,  0.0002021700000000,  0.0003093700000000 \]   - \[  -0.0015688000000000, -0.0015195700000000, -0.0031530300000000 \]   - \[   0.0001284800000000, -0.0000086600000000, -0.0002096800000000 \]   - \[  -0.0001645000000000,  0.0000045600000000,  0.0003681000000000 \]   - \[  -0.0000898800000000, -0.0000001000000000,  0.0001556900000000 \]   - \[  -0.0002919600000000,  0.0002873700000000, -0.0004384600000000 \]   - \[   0.0001039700000000,  0.0001157500000000, -0.0003412800000000 \]   - \[   0.0000992400000000, -0.0000012200000000,  0.0003058100000000 \]   - \[  -0.0000105100000000, -0.0000025000000000,  0.0002633400000000 \]   - \[  -0.0000368600000000, -0.0000116000000000,  0.0005804500000000 \]   - \[   0.0000293600000000, -0.0000002500000000,  0.0002616700000000 \]   - \[   0.0040749200000000,  0.0056833700000000,  0.0038137900000000 \]   - \[  -0.0000279500000000, -0.0000046700000000, -0.0002329000000000 \]   - \[  -0.0000817800000000, -0.0000355500000000,  0.0002065100000000 \]   - \[   0.0001824900000000,  0.0000282300000000,  0.0006811900000000 \]   - \[   0.0003129300000000,  0.0000184800000000, -0.0002575300000000 \]   - \[  -0.0006299100000000,  0.0001931300000000,  0.0001602200000000 \]   - \[   0.0000555700000000,  0.0005146400000000,  0.0000513300000000 \]   - \[   0.0000649900000000, -0.0000004400000000, -0.0000520500000000 \]   - \[  -0.0001413900000000, -0.0000336300000000,  0.0005840000000000 \]   - \[   0.0000444300000000,  0.0000009500000000,  0.0001094500000000 \]   - \[   0.0001196600000000, -0.0000353800000000, -0.0001001100000000 \]   - \[  -0.0000738900000000, -0.0000103700000000, -0.0001249000000000 \]   - \[  -0.0001975800000000,  0.0000213500000000,  0.0000088700000000 \]   - \[   0.0001560300000000,  0.0000035300000000,  0.0001045100000000 \]   - \[   0.0001077600000000,  0.0001194200000000, -0.0002677700000000 \]   - \[   0.0000407900000000,  0.0000496300000000, -0.0001015600000000 \]   - \[   0.0006024600000000, -0.0005417600000000,  0.0001551600000000 \]   - \[  -0.0000415100000000,  0.0000169300000000,  0.0000751500000000 \]   - \[   0.0000030000000000,  0.0000397900000000,  0.0000815800000000 \]   - \[   0.0006357000000000,  0.0000445900000000,  0.0015576900000000 \]   - \[  -0.0001131300000000,  0.0000985600000000, -0.0000748300000000 \]   - \[   0.0000892300000000,  0.0001095200000000, -0.0003081200000000 \]   - \[   0.0000147600000000, -0.0000174700000000,  0.0001232900000000 \]   - \[  -0.0001208900000000, -0.0000702600000000,  0.0000588600000000 \]   - \[  -0.0000983000000000, -0.0000392500000000, -0.0002404300000000 \]   - \[  -0.0000141000000000, -0.0000576800000000, -0.0001170000000000 \]   - \[  -0.0011592900000000,  0.0001778700000000,  0.0012982500000000 \]   - \[  -0.0001525500000000,  0.0000678400000000,  0.0000476300000000 \]   - \[  -0.0001091500000000,  0.0000358200000000, -0.0002653800000000 \]   - \[  -0.0000142200000000,  0.0000586000000000, -0.0001177000000000 \]   - \[  -0.0000241000000000, -0.0000440200000000,  0.0000787300000000 \]   - \[  -0.0000157200000000,  0.0000500400000000,  0.0001799600000000 \]   - \[  -0.0001166200000000, -0.0001016000000000, -0.0000772600000000 \]   - \[   0.0000488700000000, -0.0000718200000000, -0.0001816100000000 \]   - \[   0.0000584400000000, -0.0000856000000000, -0.0003544900000000 \]   - \[   0.0000469400000000, -0.0000493300000000, -0.0001038300000000 \]   - \[  -0.0001798700000000,  0.0004053900000000,  0.0044612600000000 \]   - \[  -0.0000405600000000, -0.0000165900000000,  0.0000750000000000 \]   - \[   0.0000701300000000,  0.0000582300000000, -0.0001360100000000 \]   - \[  -0.0000301600000000,  0.0001167300000000, -0.0001288600000000 \]   - \[  -0.0005228900000000, -0.0003962400000000,  0.0005452900000000 \]   - \[   0.0001310300000000, -0.0000795700000000,  0.0002171600000000 \]   - \[   0.0007446000000000,  0.0006693400000000, -0.0009420500000000 \]   - \[  -0.0001238000000000, -0.0000023100000000,  0.0000179500000000 \]   - \[  -0.0001717700000000,  0.0000467300000000, -0.0009588800000000 \]   - \[   0.0000337100000000, -0.0000010000000000, -0.0000045200000000 \]   - \[   0.0000478300000000, -0.0000071500000000, -0.0002747500000000 \]   - \[   0.0000002500000000, -0.0000000300000000, -0.0000893300000000 \]   - \[   0.0002802200000000, -0.0002979900000000,  0.0008919400000000 \]   - \[  -0.0000815200000000,  0.0000049700000000,  0.0001100000000000 \]   - \[   0.0000775800000000, -0.0000179800000000,  0.0001561500000000 \]   - \[   0.0001296100000000, -0.0001097500000000,  0.0010004700000000 \]   - \[  -0.0000375700000000,  0.0000009100000000, -0.0001708500000000 \]   - \[   0.0000545400000000,  0.0000019200000000, -0.0003034800000000 \]   - \[   0.0000865500000000, -0.0000423000000000, -0.0001656400000000 \]   - \[  -0.0000302800000000, -0.0001170000000000, -0.0001271800000000 \]   - \[  -0.0010654600000000,  0.0002955600000000,  0.0002725600000000 \]   - \[   0.0001362700000000,  0.0001117700000000,  0.0002424900000000 \]   - \[  -0.0001758700000000, -0.0000860800000000,  0.0008750600000000 \]   - \[   0.0000770800000000, -0.0007076000000000, -0.0000272300000000 \]   - \[  -0.0000398400000000,  0.0000016900000000, -0.0002483600000000 \]   - \[  -0.0000646100000000,  0.0000012300000000, -0.0001973500000000 \]   - \[  -0.0001194400000000, -0.0004175500000000, -0.0003589300000000 \]   - \[  -0.0001179600000000,  0.0000146000000000, -0.0000177800000000 \]   - \[   0.0005541300000000,  0.0002993500000000, -0.0006197000000000 \]   - \[  -0.0000795200000000,  0.0000006200000000, -0.0002389700000000 \]   - \[   0.0002523600000000,  0.0001637800000000, -0.0000821700000000 \]   - \[  -0.0013701700000000, -0.0002717700000000, -0.0005211500000000 \]   - \[  -0.0005577500000000,  0.0000465500000000,  0.0001968100000000 \]   - \[   0.0006006500000000, -0.0000612500000000, -0.0002697100000000 \]   - \[   0.0000801100000000, -0.0000004200000000, -0.0007183400000000 \]   - \[   0.0000015900000000,  0.0000000500000000, -0.0003906800000000 \]   - \[   0.0126448700000000,  0.0190913400000000,  0.0198001200000000 \]   - \[  -0.0000771600000000,  0.0000036400000000,  0.0002289200000000 \] - atom:    1   displacement:     \[   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 \]   forces:   - \[   0.0148147300000000,  0.0240477700000000,  0.0270775700000000 \]   - \[  -0.0000124200000000, -0.0000184600000000,  0.0001648700000000 \]   - \[   0.0000065600000000, -0.0000792600000000, -0.0002303600000000 \]   - 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\[   0.0003112700000000,  0.0001032400000000,  0.0001141700000000 \]   - \[   0.0000429800000000, -0.0000491200000000,  0.0000221500000000 \]   - \[   0.0000428300000000, -0.0000551800000000, -0.0000073400000000 \]   - \[   0.0000979400000000,  0.0000015900000000,  0.0003789200000000 \]   - \[  -0.0001683100000000, -0.0000287000000000, -0.0001895200000000 \]   - \[   0.0005119600000000, -0.0000428500000000, -0.0001235600000000 \]   - \[   0.0010210900000000, -0.0016835200000000,  0.0002822700000000 \]   - \[  -0.0028728200000000,  0.0029791400000000,  0.0005816700000000 \]   - \[   0.0004673100000000, -0.0000882500000000, -0.0002705500000000 \]   - \[  -0.0001929000000000,  0.0000103200000000, -0.0002867400000000 \]   - \[   0.0001341400000000,  0.0000001900000000, -0.0000611000000000 \]   - \[   0.0005485300000000, -0.0001796100000000,  0.0002177300000000 \]   - \[   0.0012398300000000,  0.0028555500000000, -0.0033732400000000 \]   - \[   0.0002337700000000, -0.0000037400000000,  0.0000856200000000 \]   - \[  -0.0002313200000000,  0.0000261700000000,  0.0000871500000000 \]   - \[  -0.0000660700000000, -0.0011457800000000, -0.0035608700000000 \]   - \[   0.0004448800000000,  0.0000086000000000,  0.0001220000000000 \]   - \[  -0.0002199700000000, -0.0000295500000000, -0.0001123600000000 \]   - \[   0.0003329000000000, -0.0000066400000000, -0.0001985000000000 \] - atom:   69   displacement:     \[  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 \]   forces:   - \[  -0.0001310400000000, -0.0000221400000000, -0.0000236100000000 \]   - \[   0.0001394500000000, -0.0000074100000000,  0.0000429200000000 \]   - \[  -0.0005867300000000, -0.0005776800000000, -0.0005191300000000 \]   - \[   0.0002278400000000,  0.0000394300000000,  0.0001251700000000 \]   - \[   0.0002592900000000, -0.0000454400000000,  0.0000537300000000 \]   - \[   0.0009380900000000,  0.0005776800000000, -0.0011452500000000 \]   - \[   0.0001039500000000,  0.0000162600000000, -0.0001137700000000 \]   - \[  -0.0000584200000000,  0.0000765400000000,  0.0000024100000000 \]   - \[  -0.0005515700000000,  0.0005435900000000,  0.0000985900000000 \]   - \[   0.0002306800000000,  0.0000765900000000, -0.0000379000000000 \]   - \[  -0.0000664200000000,  0.0000137600000000, -0.0000154200000000 \]   - \[   0.0000679900000000,  0.0000326200000000,  0.0000689100000000 \]   - \[   0.0002414500000000, -0.0000140100000000, -0.0000866600000000 \]   - \[  -0.0004636300000000, -0.0004701800000000, -0.0006861900000000 \]   - \[   0.0000786500000000, -0.0000614200000000,  0.0000299400000000 \]   - \[  -0.0001044700000000, -0.0000363500000000, -0.0001725400000000 \]   - \[   0.0002476300000000,  0.0000720500000000, -0.0000605200000000 \]   - \[  -0.0001978800000000, -0.0004404800000000, -0.0000667400000000 \]   - \[   0.0000800100000000,  0.0000728200000000,  0.0000326700000000 \]   - \[  -0.0001299400000000,  0.0000011500000000, -0.0001328900000000 \]   - \[  -0.0039591400000000, -0.0000373600000000, -0.0010989800000000 \]   - \[   0.0002435300000000, -0.0001752700000000, -0.0000681000000000 \]   - \[  -0.0000683700000000, -0.0000051200000000, -0.0000253900000000 \]   - \[   0.0000642400000000, -0.0000353400000000,  0.0000697000000000 \]   - \[   0.0002428300000000, -0.0001015400000000,  0.0000479300000000 \]   - \[   0.0002051000000000,  0.0005391700000000, -0.0006056100000000 \]   - \[   0.0001020800000000, -0.0000217400000000, -0.0001127700000000 \]   - \[  -0.0000751700000000, -0.0000687700000000, -0.0000130800000000 \]   - \[  -0.0001559500000000,  0.0000113600000000,  0.0000245700000000 \]   - \[   0.0001386200000000,  0.0000150300000000,  0.0000360200000000 \]   - \[  -0.0010197300000000,  0.0000315600000000,  0.0002949100000000 \]   - \[   0.0002240200000000, -0.0000235300000000,  0.0001231700000000 \]   - \[   0.0006130400000000,  0.0001033200000000, -0.0003095800000000 \]   - \[   0.0003081000000000, -0.0002562500000000,  0.0000696600000000 \]   - \[   0.0001479200000000,  0.0000154600000000,  0.0000495300000000 \]   - \[   0.0000613200000000, -0.0000079200000000, -0.0000696900000000 \]   - 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\[  -0.0003851700000000, -0.0001306300000000, -0.0000639700000000 \]   - \[  -0.0001869000000000,  0.0003830800000000,  0.0001728400000000 \]   - \[  -0.0000165700000000, -0.0000009800000000,  0.0000234400000000 \]   - \[   0.0000261200000000, -0.0000020900000000, -0.0001043900000000 \]   - \[   0.0169257700000000,  0.0021902600000000,  0.0004718700000000 \]   - \[  -0.0001919300000000,  0.0000039200000000, -0.0000328800000000 \]   - \[   0.0001225400000000,  0.0000553000000000, -0.0000050600000000 \]   - \[  -0.0000307500000000,  0.0000454500000000, -0.0000115000000000 \]   - \[  -0.0001980200000000,  0.0001087300000000, -0.0000070800000000 \]   - \[   0.0002053200000000, -0.0001659000000000,  0.0001116300000000 \]   - \[  -0.0001596700000000,  0.0000453200000000,  0.0000385300000000 \]   - \[   0.0001951100000000,  0.0001390000000000,  0.0000074500000000 \]   - \[  -0.0001281300000000,  0.0000010900000000, -0.0003573500000000 \]   - \[  -0.0002021500000000,  0.0000381600000000,  0.0001727000000000 \]   - \[  -0.0001276800000000, -0.0001656800000000,  0.0002159900000000 \]   - \[  -0.0002024600000000, -0.0000930300000000, -0.0001393700000000 \]   - \[  -0.0000607900000000,  0.0000107600000000, -0.0001544400000000 \]   - \[  -0.0001473900000000,  0.0000142500000000,  0.0001115400000000 \]   - \[  -0.0000607000000000,  0.0001383300000000,  0.0001268700000000 \]   - \[  -0.0001474700000000,  0.0001090700000000, -0.0000961900000000 \]   - \[  -0.0002185400000000, -0.0001163400000000, -0.0000133000000000 \]   - \[   0.0005108300000000,  0.0003108300000000,  0.0007415700000000 \]   - \[  -0.0001609600000000, -0.0000448000000000,  0.0000392900000000 \]   - \[   0.0002817500000000, -0.0001994500000000, -0.0000879100000000 \]   - \[   0.0009203100000000, -0.0000896300000000, -0.0000810800000000 \]   - \[  -0.0001721900000000, -0.0000057000000000, -0.0000335700000000 \]   - \[   0.0001160400000000, -0.0000576400000000,  0.0000000100000000 \]   - \[  -0.0000310100000000, -0.0000452100000000, -0.0000119600000000 \]   - \[  -0.0012388200000000,  0.0000365700000000,  0.0002989500000000 \]   - \[  -0.0012254800000000,  0.0000552400000000, -0.0002912700000000 \]   - \[   0.0000407000000000,  0.0000564100000000,  0.0000047800000000 \]   - \[   0.0000405700000000,  0.0000446700000000,  0.0000452500000000 \]   - \[  -0.0003256400000000,  0.0006116000000000, -0.0009227500000000 \]   - \[  -0.0003904600000000, -0.0000645000000000,  0.0000580600000000 \]   - \[   0.0000379100000000,  0.0000121100000000,  0.0001839400000000 \]   - \[  -0.0000678600000000, -0.0000014000000000, -0.0000281100000000 \]   - \[   0.0009398600000000, -0.0006602800000000,  0.0005313500000000 \]   - \[  -0.0002160900000000, -0.0000006200000000, -0.0000277400000000 \]   - \[   0.0001108100000000,  0.0000032800000000, -0.0000803900000000 \]   - \[  -0.0000729300000000,  0.0000003100000000,  0.0000448700000000 \]   - \[  -0.0000958600000000,  0.0000042200000000, -0.0000627200000000 \]   - \[   0.0000590400000000, -0.0000198800000000,  0.0002029100000000 \]   - \[  -0.0002442600000000,  0.0000027700000000,  0.0000483900000000 \]   - \[   0.0003241700000000, -0.0002639900000000, -0.0007501300000000 \]   - \[  -0.0002243200000000,  0.0001191300000000,  0.0000518900000000 \]   - \[  -0.0002245500000000, -0.0002059500000000, -0.0000788200000000 \]   - \[   0.0000443600000000, -0.0000534100000000,  0.0000132400000000 \]   - \[   0.0000442500000000, -0.0000473300000000,  0.0000426300000000 \]   - \[  -0.0001718800000000, -0.0000016800000000, -0.0001285800000000 \]   - \[   0.0000935100000000,  0.0000288200000000,  0.0004391400000000 \]   - \[  -0.0005875500000000,  0.0000428000000000,  0.0003746400000000 \]   - \[  -0.0010919900000000,  0.0016846300000000, -0.0000278400000000 \]   - \[   0.0028147400000000, -0.0029812400000000, -0.0008278300000000 \]   - \[  -0.0005409100000000,  0.0000870500000000,  0.0000201400000000 \]   - \[   0.0001188300000000, -0.0000102000000000,  0.0000365200000000 \]   - \[  -0.0002086100000000, -0.0000002300000000, -0.0001884000000000 \]   - \[  -0.0004743400000000,  0.0001805800000000,  0.0000313900000000 \]   - \[  -0.0011622600000000, -0.0028218600000000,  0.0036081400000000 \]   - \[  -0.0001591500000000,  0.0000036100000000,  0.0001643900000000 \]   - \[   0.0003052100000000, -0.0000260000000000,  0.0001627200000000 \]   - \[   0.0001458600000000,  0.0011462600000000,  0.0033228600000000 \]   - \[  -0.0003706500000000, -0.0000083400000000, -0.0003712400000000 \]   - \[   0.0002949600000000,  0.0000294700000000, -0.0001377600000000 \]   - \[  -0.0002581500000000,  0.0000065900000000, -0.0000516900000000 \] - atom:   69   displacement:     \[   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 \]   forces:   - \[   0.0000777500000000, -0.0001160900000000,  0.0001082200000000 \]   - \[  -0.0000317600000000, -0.0000460200000000,  0.0000389600000000 \]   - \[  -0.0000756100000000, -0.0005137000000000, -0.0005541000000000 \]   - \[  -0.0000155600000000, -0.0000892500000000,  0.0000059600000000 \]   - \[   0.0000752200000000,  0.0002058400000000,  0.0001215300000000 \]   - \[  -0.0003325000000000,  0.0008824500000000,  0.0003054800000000 \]   - \[   0.0000505000000000,  0.0000465800000000, -0.0001057800000000 \]   - \[  -0.0000153400000000,  0.0000754900000000, -0.0000313000000000 \]   - \[  -0.0006152300000000, -0.0008295400000000,  0.0000043000000000 \]   - \[  -0.0000392700000000, -0.0000952000000000,  0.0000581200000000 \]   - \[  -0.0000316700000000, -0.0000169500000000,  0.0000272700000000 \]   - \[  -0.0000022200000000,  0.0000140400000000,  0.0000457900000000 \]   - \[  -0.0000561400000000,  0.0000442100000000, -0.0000278300000000 \]   - \[   0.0001035900000000,  0.0000264100000000, -0.0000179700000000 \]   - \[  -0.0000684800000000,  0.0000113100000000, -0.0000867100000000 \]   - \[   0.0000487300000000, -0.0000053300000000, -0.0000978900000000 \]   - \[  -0.0000709000000000, -0.0000568100000000, -0.0000328600000000 \]   - \[   0.0001245100000000, -0.0004842200000000,  0.0000602400000000 \]   - \[  -0.0000691200000000, -0.0000173400000000, -0.0000906700000000 \]   - \[   0.0000325900000000, -0.0000259700000000, -0.0000608600000000 \]   - \[   0.0002412200000000,  0.0006634700000000,  0.0001520200000000 \]   - \[  -0.0000332300000000,  0.0000709400000000,  0.0000565700000000 \]   - \[  -0.0000351100000000,  0.0000203500000000,  0.0000247900000000 \]   - \[  -0.0000040600000000, -0.0000163100000000,  0.0000477400000000 \]   - \[   0.0000411600000000, -0.0001482500000000,  0.0000909100000000 \]   - \[  -0.0004944400000000, -0.0006145800000000,  0.0004075200000000 \]   - \[   0.0000497500000000, -0.0000487300000000, -0.0001045100000000 \]   - \[  -0.0000241900000000, -0.0000641100000000, -0.0000462300000000 \]   - \[   0.0000705700000000,  0.0001542900000000,  0.0000736700000000 \]   - \[  -0.0000317100000000,  0.0000477900000000,  0.0000376300000000 \]   - \[   0.0000181300000000,  0.0010662000000000, -0.0004107800000000 \]   - \[  -0.0000161600000000,  0.0000876600000000,  0.0000048500000000 \]   - \[  -0.0003299400000000, -0.0000257200000000,  0.0002206300000000 \]   - 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atom:   69   displacement:     \[   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 \]   forces:   - \[  -0.0001079800000000, -0.0000549500000000, -0.0002097000000000 \]   - \[   0.0000393900000000, -0.0000380900000000, -0.0000436500000000 \]   - \[   0.0002478500000000, -0.0006940600000000,  0.0002160900000000 \]   - \[  -0.0000267300000000,  0.0000012600000000,  0.0001336000000000 \]   - \[  -0.0000892900000000,  0.0001222200000000,  0.0001843400000000 \]   - \[   0.0009521900000000,  0.0004640100000000,  0.0002147900000000 \]   - \[   0.0000919400000000, -0.0000090000000000, -0.0001851100000000 \]   - \[  -0.0000392900000000, -0.0000265700000000, -0.0002237500000000 \]   - \[  -0.0002901800000000, -0.0005775300000000,  0.0001779300000000 \]   - \[   0.0000073900000000,  0.0000461300000000,  0.0001158500000000 \]   - \[   0.0000708900000000,  0.0001098000000000, -0.0001835300000000 \]   - \[  -0.0000426600000000,  0.0000439500000000, -0.0000600000000000 \]   - \[   0.0000605400000000, -0.0000465200000000,  0.0000242000000000 \]   - 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