# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2343bc55-0fde-45b2-890e-a9316cba0efa/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 Rb7NbAs4 / Pmn2_1 (31) / materials id 18440](https://mdr.nims.go.jp/datasets/de262ddd-607f-4e92-95af-32826e14c157)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pmn2_1"  number: 31  Hall_symbol: "P 2ac -2"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    10.591163920000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.473618289999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.576052239999999 ] # c  points:  - symbol: As # 1    coordinates: [  0.000000000000000,  0.182560850000000,  0.709244590000000 ]    mass: 74.921600  - symbol: As # 2    coordinates: [  0.500000000000000,  0.817439150000000,  0.209244590000000 ]    mass: 74.921600  - symbol: As # 3    coordinates: [  0.000000000000000,  0.918027710000000,  0.074972500000000 ]    mass: 74.921600  - symbol: As # 4    coordinates: [  0.500000000000000,  0.081972290000000,  0.574972500000000 ]    mass: 74.921600  - symbol: As # 5    coordinates: [  0.196819730000000,  0.302660600000000,  0.091097780000000 ]    mass: 74.921600  - symbol: As # 6    coordinates: [  0.303180270000000,  0.697339400000000,  0.591097780000000 ]    mass: 74.921600  - symbol: As # 7    coordinates: [  0.696819730000000,  0.697339400000000,  0.591097780000000 ]    mass: 74.921600  - symbol: As # 8    coordinates: [  0.803180270000000,  0.302660600000000,  0.091097780000000 ]    mass: 74.921600  - symbol: Rb # 9    coordinates: [  0.000000000000000,  0.531993360000000,  0.876001180000000 ]    mass: 85.467800  - symbol: Rb # 10    coordinates: [  0.714591260000000,  0.333561070000000,  0.705776220000000 ]    mass: 85.467800  - symbol: Rb # 11    coordinates: [  0.000000000000000,  0.396250250000000,  0.393848420000000 ]    mass: 85.467800  - symbol: Rb # 12    coordinates: [  0.500000000000000,  0.468006640000000,  0.376001180000000 ]    mass: 85.467800  - symbol: Rb # 13    coordinates: [  0.289654300000000,  0.967855630000000,  0.875411960000000 ]    mass: 85.467800  - symbol: Rb # 14    coordinates: [  0.500000000000000,  0.603749750000000,  0.893848420000000 ]    mass: 85.467800  - symbol: Rb # 15    coordinates: [  0.000000000000000,  0.838464540000000,  0.662904490000000 ]    mass: 85.467800  - symbol: Rb # 16    coordinates: [  0.500000000000000,  0.161535460000000,  0.162904490000000 ]    mass: 85.467800  - symbol: Rb # 17    coordinates: [  0.214591260000000,  0.666438930000000,  0.205776220000000 ]    mass: 85.467800  - symbol: Rb # 18    coordinates: [  0.210345700000000,  0.032144370000000,  0.375411960000000 ]    mass: 85.467800  - symbol: Rb # 19    coordinates: [  0.789654300000000,  0.032144370000000,  0.375411960000000 ]    mass: 85.467800  - symbol: Rb # 20    coordinates: [  0.710345700000000,  0.967855630000000,  0.875411960000000 ]    mass: 85.467800  - symbol: Rb # 21    coordinates: [  0.285408740000000,  0.333561070000000,  0.705776220000000 ]    mass: 85.467800  - symbol: Rb # 22    coordinates: [  0.785408740000000,  0.666438930000000,  0.205776220000000 ]    mass: 85.467800  - symbol: Nb # 23    coordinates: [  0.000000000000000,  0.173785740000000,  0.999556920000000 ]    mass: 92.906380  - symbol: Nb # 24    coordinates: [  0.500000000000000,  0.826214260000000,  0.499556920000000 ]    mass: 92.906380  reciprocal_lattice: # without 2pi  - [     0.094418329048013,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.105556290045543,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.116603767329664 ] # c*unit_cell:  lattice:  - [    10.591163920000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.473618289999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.576052239999999 ] # c  points:  - symbol: As # 1    coordinates: [  0.000000000000000,  0.182560850000000,  0.709244590000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 2    coordinates: [  0.500000000000000,  0.817439150000000,  0.209244590000000 ]    mass: 74.921600    reduced_to: 2  - symbol: As # 3    coordinates: [  0.000000000000000,  0.918027710000000,  0.074972500000000 ]    mass: 74.921600    reduced_to: 3  - symbol: As # 4    coordinates: [  0.500000000000000,  0.081972290000000,  0.574972500000000 ]    mass: 74.921600    reduced_to: 4  - symbol: As # 5    coordinates: [  0.196819730000000,  0.302660600000000,  0.091097780000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 6    coordinates: [  0.303180270000000,  0.697339400000000,  0.591097780000000 ]    mass: 74.921600    reduced_to: 6  - symbol: As # 7    coordinates: [  0.696819730000000,  0.697339400000000,  0.591097780000000 ]    mass: 74.921600    reduced_to: 7  - symbol: As # 8    coordinates: [  0.803180270000000,  0.302660600000000,  0.091097780000000 ]    mass: 74.921600    reduced_to: 8  - symbol: Rb # 9    coordinates: [  0.000000000000000,  0.531993360000000,  0.876001180000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.714591260000000,  0.333561070000000,  0.705776220000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 11    coordinates: [  0.000000000000000,  0.396250250000000,  0.393848420000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 12    coordinates: [  0.500000000000000,  0.468006640000000,  0.376001180000000 ]    mass: 85.467800    reduced_to: 12  - symbol: Rb # 13    coordinates: [  0.289654300000000,  0.967855630000000,  0.875411960000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 14    coordinates: [  0.500000000000000,  0.603749750000000,  0.893848420000000 ]    mass: 85.467800    reduced_to: 14  - symbol: Rb # 15    coordinates: [  0.000000000000000,  0.838464540000000,  0.662904490000000 ]    mass: 85.467800    reduced_to: 15  - symbol: Rb # 16    coordinates: [  0.500000000000000,  0.161535460000000,  0.162904490000000 ]    mass: 85.467800    reduced_to: 16  - symbol: Rb # 17    coordinates: [  0.214591260000000,  0.666438930000000,  0.205776220000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 18    coordinates: [  0.210345700000000,  0.032144370000000,  0.375411960000000 ]    mass: 85.467800    reduced_to: 18  - symbol: Rb # 19    coordinates: [  0.789654300000000,  0.032144370000000,  0.375411960000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 20    coordinates: [  0.710345700000000,  0.967855630000000,  0.875411960000000 ]    mass: 85.467800    reduced_to: 20  - symbol: Rb # 21    coordinates: [  0.285408740000000,  0.333561070000000,  0.705776220000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 22    coordinates: [  0.785408740000000,  0.666438930000000,  0.205776220000000 ]    mass: 85.467800    reduced_to: 22  - symbol: Nb # 23    coordinates: [  0.000000000000000,  0.173785740000000,  0.999556920000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Nb # 24    coordinates: [  0.500000000000000,  0.826214260000000,  0.499556920000000 ]    mass: 92.906380    reduced_to: 24supercell:  lattice:  - [    10.591163920000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.947236579999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.152104479999998 ] # c  points:  - symbol: As # 1    coordinates: [  0.000000000000000,  0.091280425000000,  0.354622295000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 2    coordinates: [  0.000000000000000,  0.591280425000000,  0.354622295000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 3    coordinates: [  0.000000000000000,  0.091280425000000,  0.854622295000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 4    coordinates: [  0.000000000000000,  0.591280425000000,  0.854622295000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 5    coordinates: [  0.500000000000000,  0.408719575000000,  0.104622295000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 6    coordinates: [  0.500000000000000,  0.908719575000000,  0.104622295000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 7    coordinates: [  0.500000000000000,  0.408719575000000,  0.604622295000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 8    coordinates: [  0.500000000000000,  0.908719575000000,  0.604622295000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 9    coordinates: [  0.000000000000000,  0.459013855000000,  0.037486250000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 10    coordinates: [  0.000000000000000,  0.959013855000000,  0.037486250000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 11    coordinates: [  0.000000000000000,  0.459013855000000,  0.537486250000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 12    coordinates: [  0.000000000000000,  0.959013855000000,  0.537486250000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 13    coordinates: [  0.500000000000000,  0.040986145000000,  0.287486250000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 14    coordinates: [  0.500000000000000,  0.540986145000000,  0.287486250000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 15    coordinates: [  0.500000000000000,  0.040986145000000,  0.787486250000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 16    coordinates: [  0.500000000000000,  0.540986145000000,  0.787486250000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 17    coordinates: [  0.196819730000000,  0.151330300000000,  0.045548890000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 18    coordinates: [  0.196819730000000,  0.651330300000000,  0.045548890000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 19    coordinates: [  0.196819730000000,  0.151330300000000,  0.545548890000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 20    coordinates: [  0.196819730000000,  0.651330300000000,  0.545548890000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 21    coordinates: [  0.303180270000000,  0.348669700000000,  0.295548890000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 22    coordinates: [  0.303180270000000,  0.848669700000000,  0.295548890000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 23    coordinates: [  0.303180270000000,  0.348669700000000,  0.795548890000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 24    coordinates: [  0.303180270000000,  0.848669700000000,  0.795548890000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 25    coordinates: [  0.696819730000000,  0.348669700000000,  0.295548890000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 26    coordinates: [  0.696819730000000,  0.848669700000000,  0.295548890000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 27    coordinates: [  0.696819730000000,  0.348669700000000,  0.795548890000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 28    coordinates: [  0.696819730000000,  0.848669700000000,  0.795548890000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 29    coordinates: [  0.803180270000000,  0.151330300000000,  0.045548890000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 30    coordinates: [  0.803180270000000,  0.651330300000000,  0.045548890000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 31    coordinates: [  0.803180270000000,  0.151330300000000,  0.545548890000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 32    coordinates: [  0.803180270000000,  0.651330300000000,  0.545548890000000 ]    mass: 74.921600    reduced_to: 29  - symbol: Rb # 33    coordinates: [  0.000000000000000,  0.265996680000000,  0.438000590000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 34    coordinates: [  0.000000000000000,  0.765996680000000,  0.438000590000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 35    coordinates: [  0.000000000000000,  0.265996680000000,  0.938000590000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 36    coordinates: [  0.000000000000000,  0.765996680000000,  0.938000590000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 37    coordinates: [  0.714591260000000,  0.166780535000000,  0.352888110000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 38    coordinates: [  0.714591260000000,  0.666780535000000,  0.352888110000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 39    coordinates: [  0.714591260000000,  0.166780535000000,  0.852888110000000 ]    mass: 85.467800    reduced_to: 37  - 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symbol: Rb # 80    coordinates: [  0.710345700000000,  0.983927815000000,  0.937705980000000 ]    mass: 85.467800    reduced_to: 77  - symbol: Rb # 81    coordinates: [  0.285408740000000,  0.166780535000000,  0.352888110000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 82    coordinates: [  0.285408740000000,  0.666780535000000,  0.352888110000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 83    coordinates: [  0.285408740000000,  0.166780535000000,  0.852888110000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 84    coordinates: [  0.285408740000000,  0.666780535000000,  0.852888110000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 85    coordinates: [  0.785408740000000,  0.333219465000000,  0.102888110000000 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 86    coordinates: [  0.785408740000000,  0.833219465000000,  0.102888110000000 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 87    coordinates: [  0.785408740000000,  0.333219465000000,  0.602888110000000 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 88    coordinates: [  0.785408740000000,  0.833219465000000,  0.602888110000000 ]    mass: 85.467800    reduced_to: 85  - symbol: Nb # 89    coordinates: [  0.000000000000000,  0.086892870000000,  0.499778460000000 ]    mass: 92.906380    reduced_to: 89  - symbol: Nb # 90    coordinates: [  0.000000000000000,  0.586892870000000,  0.499778460000000 ]    mass: 92.906380    reduced_to: 89  - symbol: Nb # 91    coordinates: [  0.000000000000000,  0.086892870000000,  0.999778460000000 ]    mass: 92.906380    reduced_to: 89  - symbol: Nb # 92    coordinates: [  0.000000000000000,  0.586892870000000,  0.999778460000000 ]    mass: 92.906380    reduced_to: 89  - symbol: Nb # 93    coordinates: [  0.500000000000000,  0.413107130000000,  0.249778460000000 ]    mass: 92.906380    reduced_to: 93  - symbol: Nb # 94    coordinates: [  0.500000000000000,  0.913107130000000,  0.249778460000000 ]    mass: 92.906380    reduced_to: 93  - symbol: Nb # 95    coordinates: [  0.500000000000000,  0.413107130000000,  0.749778460000000 ]    mass: 92.906380    reduced_to: 93  - symbol: Nb # 96    coordinates: [  0.500000000000000,  0.913107130000000,  0.749778460000000 ]    mass: 92.906380    reduced_to: 93born_effective_charge:- # 1 (As)  - [ -1.361456520000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.267973530000000,  0.000514910000000 ]  - [  0.000000000000000,  0.258132640000000, -4.312939590000000 ]- # 2 (As)  - [ -1.361456520000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.267973530000000, -0.000514910000000 ]  - [  0.000000000000000, -0.258132640000000, -4.312939590000000 ]- # 3 (As)  - [ -1.496966460000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.946101300000000,  0.659656000000000 ]  - [  0.000000000000000,  0.862038550000000, -1.555842620000000 ]- # 4 (As)  - [ -1.496966460000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.946101300000001, -0.659656000000000 ]  - [  0.000000000000000, -0.862038550000000, -1.555842620000000 ]- # 5 (As)  - [ -3.631585230000000, -1.248258830000000, -0.823754650000000 ]  - [ -1.010212830000000, -2.226766270000000, -0.454357630000000 ]  - [ -0.807029120000000, -0.477656440000000, -1.679287340000000 ]- # 6 (As)  - [ -3.631585230000000, -1.248258830000000,  0.823754650000000 ]  - [ -1.010212830000000, -2.226766270000000,  0.454357630000000 ]  - [  0.807029120000000,  0.477656440000000, -1.679287340000000 ]- # 7 (As)  - [ -3.631585230000000,  1.248258830000000, -0.823754650000000 ]  - [  1.010212830000000, -2.226766270000000,  0.454357630000000 ]  - [ -0.807029120000000,  0.477656440000000, -1.679287340000000 ]- # 8 (As)  - [ -3.631585230000000,  1.248258830000000,  0.823754650000000 ]  - [  1.010212830000000, -2.226766270000000, -0.454357630000000 ]  - [  0.807029120000000, -0.477656440000000, -1.679287340000000 ]- # 9 (Rb)  - [  1.110965260000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.869253260000000, -0.194736740000000 ]  - [  0.000000000000000, -0.241908730000000,  0.932109170000000 ]- # 10 (Rb)  - [  1.034130240000000, -0.162897460000000,  0.201164910000000 ]  - [  0.032933160000000,  1.138091020000000, -0.055721470000000 ]  - [  0.272225820000000, -0.140198240000000,  0.999676300000000 ]- # 11 (Rb)  - [  1.009778420000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.134240600000000,  0.119218640000000 ]  - [  0.000000000000000, -0.012610520000000,  1.482302360000000 ]- # 12 (Rb)  - [  1.110965260000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.869253260000000,  0.194736740000000 ]  - [  0.000000000000000,  0.241908730000000,  0.932109170000000 ]- # 13 (Rb)  - [  1.206198340000000, -0.349780090000000, -0.221085520000000 ]  - [ -0.453719750000000,  0.752260140000000,  0.155957270000000 ]  - [ -0.146661090000000,  0.097928040000000,  1.176817960000000 ]- # 14 (Rb)  - [  1.009778420000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.134240600000000, -0.119218640000000 ]  - [  0.000000000000000,  0.012610520000000,  1.482302360000000 ]- # 15 (Rb)  - [  1.221243050000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.910550210000000,  0.118630380000000 ]  - [  0.000000000000000,  0.316861170000000,  1.062028510000000 ]- # 16 (Rb)  - [  1.221243050000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.910550210000000, -0.118630380000000 ]  - [  0.000000000000000, -0.316861170000000,  1.062028510000000 ]- # 17 (Rb)  - [  1.034130240000000,  0.162897460000000,  0.201164910000000 ]  - [ -0.032933160000000,  1.138091020000000,  0.055721470000000 ]  - [  0.272225820000000,  0.140198240000000,  0.999676300000000 ]- # 18 (Rb)  - [  1.206198340000000, -0.349780090000000,  0.221085520000000 ]  - [ -0.453719750000000,  0.752260140000000, -0.155957270000000 ]  - [  0.146661090000000, -0.097928040000000,  1.176817960000000 ]- # 19 (Rb)  - [  1.206198340000000,  0.349780090000000, -0.221085520000000 ]  - [  0.453719750000000,  0.752260140000000, -0.155957270000000 ]  - [ -0.146661090000000, -0.097928040000000,  1.176817960000000 ]- # 20 (Rb)  - [  1.206198340000000,  0.349780090000000,  0.221085520000000 ]  - [  0.453719750000000,  0.752260140000000,  0.155957270000000 ]  - [  0.146661090000000,  0.097928040000000,  1.176817960000000 ]- # 21 (Rb)  - [  1.034130240000000,  0.162897460000000, -0.201164910000000 ]  - [ -0.032933160000000,  1.138091020000000, -0.055721470000000 ]  - [ -0.272225820000000, -0.140198240000000,  0.999676300000000 ]- # 22 (Rb)  - [  1.034130240000000, -0.162897460000000, -0.201164910000000 ]  - [  0.032933160000000,  1.138091020000000,  0.055721470000000 ]  - [ -0.272225820000000,  0.140198240000000,  0.999676300000000 ]- # 23 (Nb)  - [  2.298949550000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.972861030000000,  0.155453880000000 ]  - [  0.000000000000000,  0.042704560000000,  1.397928330000000 ]- # 24 (Nb)  - [  2.298949550000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.972861030000000, -0.155453880000000 ]  - [  0.000000000000000, -0.042704560000000,  1.397928330000000 ]dielectric_constant:  - [  6.416835150000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.224293270000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.145588930000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0288417700000000, -0.0001876500000000,  0.0004876900000000 ]  - [  -0.0000177100000000, -0.0000125000000000,  0.0002627600000000 ]  - [  -0.0001017500000000, -0.0000119400000000,  0.0002602600000000 ]  - [  -0.0000009000000000, -0.0000124700000000,  0.0002511200000000 ]  - [   0.0000271700000000,  0.0000117000000000,  0.0002617600000000 ]  - [   0.0002057000000000,  0.0000072800000000,  0.0002574900000000 ]  - [   0.0000265700000000,  0.0000111400000000,  0.0002627100000000 ]  - [   0.0002054300000000,  0.0000118100000000,  0.0002598800000000 ]  - [  -0.0000080000000000,  0.0001805800000000, -0.0000655300000000 ]  - [  -0.0001348100000000,  0.0001752300000000, -0.0000656600000000 ]  - [  -0.0000244200000000,  0.0001757100000000, -0.0000645700000000 ]  - [  -0.0006431300000000,  0.0002072800000000, -0.0000679200000000 ]  - [   0.0015970200000000, -0.0001869500000000, -0.0000660000000000 ]  - [   0.0000955000000000, -0.0001755100000000, -0.0000617100000000 ]  - [   0.0000636200000000, -0.0001746400000000, -0.0000632800000000 ]  - [   0.0000150300000000, -0.0001816800000000, -0.0000657500000000 ]  - [  -0.0002692300000000, -0.0000626200000000, -0.0002805100000000 ]  - [  -0.0000105700000000, -0.0000656200000000,  0.0000253500000000 ]  - [  -0.0013569700000000, -0.0005503500000000,  0.0034218300000000 ]  - [  -0.0000144000000000, -0.0000578100000000,  0.0000427600000000 ]  - [   0.0005287900000000,  0.0008919100000000, -0.0002534900000000 ]  - [   0.0003147600000000, -0.0000813700000000, -0.0001112000000000 ]  - [   0.0000753700000000,  0.0001332800000000,  0.0000489800000000 ]  - [  -0.0000055400000000,  0.0000445300000000,  0.0000426000000000 ]  - [   0.0005083300000000, -0.0007716900000000,  0.0003261300000000 ]  - [   0.0003078300000000,  0.0001881800000000,  0.0001900700000000 ]  - [   0.0000609000000000, -0.0000198900000000,  0.0000267000000000 ]  - [  -0.0000127900000000,  0.0000655000000000,  0.0000337900000000 ]  - [  -0.0002549800000000, -0.0000463000000000,  0.0003560700000000 ]  - [  -0.0000024100000000, -0.0000435900000000,  0.0000512000000000 ]  - [  -0.0013260800000000,  0.0004338800000000, -0.0033366600000000 ]  - [   0.0000032000000000, -0.0000540900000000,  0.0000335700000000 ]  - [   0.0008222000000000,  0.0000803100000000, -0.0002048500000000 ]  - [   0.0000174300000000,  0.0000785500000000, -0.0002016400000000 ]  - [   0.0000398500000000,  0.0000807800000000, -0.0002007500000000 ]  - [   0.0000060500000000,  0.0000810400000000, -0.0002004100000000 ]  - [   0.0083810900000000, -0.0038218100000000, -0.0006353000000000 ]  - [  -0.0000701100000000,  0.0000435400000000, -0.0000617800000000 ]  - [  -0.0000757200000000,  0.0000362700000000,  0.0000380200000000 ]  - [  -0.0000624900000000,  0.0000534300000000, -0.0000642400000000 ]  - [   0.0005083300000000,  0.0000474100000000,  0.0000607100000000 ]  - [   0.0000213500000000,  0.0000566400000000,  0.0000508600000000 ]  - [   0.0000595200000000,  0.0000574700000000,  0.0000537500000000 ]  - [   0.0000028100000000,  0.0000557600000000,  0.0000513300000000 ]  - [  -0.0003734600000000, -0.0000811800000000, -0.0001978100000000 ]  - [  -0.0000228900000000, -0.0000792000000000, -0.0002004700000000 ]  - [  -0.0001694900000000, -0.0000787700000000, -0.0001995000000000 ]  - [   0.0000051400000000, -0.0000797000000000, -0.0002003700000000 ]  - [   0.0000106900000000,  0.0000582500000000,  0.0000112300000000 ]  - [  -0.0000630700000000,  0.0004671500000000, -0.0002705400000000 ]  - [   0.0000078200000000,  0.0000667800000000,  0.0000305800000000 ]  - [  -0.0000033100000000,  0.0000856200000000,  0.0000682400000000 ]  - [  -0.0004385500000000, -0.0000570800000000,  0.0000465100000000 ]  - [  -0.0000999100000000, -0.0000545400000000,  0.0000499800000000 ]  - [  -0.0000293000000000, -0.0000552200000000,  0.0000516300000000 ]  - [   0.0000019800000000, -0.0000546300000000,  0.0000516300000000 ]  - [   0.0000617000000000,  0.0000290300000000,  0.0000134700000000 ]  - [   0.0005128300000000,  0.0000471600000000,  0.0000138100000000 ]  - [   0.0000070200000000,  0.0000285200000000,  0.0000144200000000 ]  - [  -0.0000156800000000,  0.0000289000000000,  0.0000157300000000 ]  - [  -0.0001480900000000, -0.0000281000000000,  0.0000151700000000 ]  - [   0.0000076100000000, -0.0000273900000000,  0.0000141200000000 ]  - [  -0.0003618600000000, -0.0000291200000000,  0.0000133500000000 ]  - [  -0.0000021200000000, -0.0000274200000000,  0.0000138800000000 ]  - [  -0.0000413800000000, -0.0000535500000000, -0.0000321200000000 ]  - [  -0.0000461600000000,  0.0000319900000000, -0.0000156600000000 ]  - [  -0.0000432600000000, -0.0001471800000000, -0.0000340900000000 ]  - [  -0.0000381500000000, -0.0000233000000000, -0.0001299800000000 ]  - [   0.0002974400000000,  0.0001856700000000,  0.0005009300000000 ]  - [   0.0000054700000000, -0.0000704000000000,  0.0000481400000000 ]  - [   0.0000235700000000, -0.0000310600000000,  0.0000182500000000 ]  - [  -0.0000000300000000, -0.0000737100000000,  0.0000300200000000 ]  - [   0.0002941100000000, -0.0003310000000000, -0.0004504800000000 ]  - [   0.0000119500000000, -0.0000680400000000,  0.0000157300000000 ]  - [   0.0000282600000000, -0.0001086100000000,  0.0000491700000000 ]  - [   0.0000070800000000, -0.0000640100000000,  0.0000343000000000 ]  - [   0.0000037900000000,  0.0000826400000000,  0.0000519700000000 ]  - [  -0.0001014400000000, -0.0003447400000000,  0.0003420800000000 ]  - [   0.0000013800000000,  0.0000744900000000,  0.0000343100000000 ]  - [  -0.0000092000000000,  0.0000553400000000, -0.0000023700000000 ]  - [   0.0087874500000000,  0.0040821500000000,  0.0005103700000000 ]  - [   0.0000581600000000,  0.0000665500000000, -0.0000666700000000 ]  - [   0.0000513200000000,  0.0000731400000000, -0.0001640600000000 ]  - [   0.0000650400000000,  0.0000557900000000, -0.0000630800000000 ]  - [   0.0000855800000000, -0.0000540600000000, -0.0000953800000000 ]  - [   0.0000810800000000, -0.0001374400000000, -0.0001115200000000 ]  - [   0.0000834400000000,  0.0000432100000000, -0.0000931400000000 ]  - [   0.0000854900000000, -0.0000858900000000,  0.0000026200000000 ]  - [   0.0111337300000000, -0.0000794700000000, -0.0002393400000000 ]  - [   0.0000042900000000, -0.0000649400000000, -0.0000834700000000 ]  - [   0.0003312200000000, -0.0000658100000000, -0.0000808700000000 ]  - [   0.0000131300000000, -0.0000688000000000, -0.0000798500000000 ]  - [  -0.0008317100000000,  0.0000665300000000, -0.0000848600000000 ]  - [   0.0001083300000000,  0.0000711700000000, -0.0000818300000000 ]  - [  -0.0000944100000000,  0.0000661800000000, -0.0000867600000000 ]  - [   0.0000972300000000,  0.0000673900000000, -0.0000835600000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0000000000000000, -0.0346704500000000,  0.0035740800000000 ]  - [   0.0000000000000000,  0.0002224900000000,  0.0001870500000000 ]  - [   0.0000000000000000, -0.0001341100000000,  0.0000622500000000 ]  - [   0.0000000000000000,  0.0000548100000000,  0.0002388300000000 ]  - [   0.0000000000000000,  0.0000264500000000, -0.0002708600000000 ]  - [   0.0000000000000000,  0.0000734900000000,  0.0006682400000000 ]  - [   0.0000000000000000,  0.0000251600000000,  0.0003679300000000 ]  - [   0.0000000000000000,  0.0000760300000000, -0.0002586300000000 ]  - [   0.0000000000000000,  0.0004634700000000, -0.0001939700000000 ]  - [   0.0000000000000000, -0.0004245500000000,  0.0004560500000000 ]  - [   0.0000000000000000,  0.0009511200000000,  0.0000500500000000 ]  - [   0.0000000000000000, -0.0007542800000000, -0.0044832400000000 ]  - [   0.0000000000000000, -0.0014823600000000, -0.0001991300000000 ]  - [   0.0000000000000000,  0.0005485700000000,  0.0000617500000000 ]  - [   0.0000000000000000, -0.0005185700000000, -0.0001224400000000 ]  - [   0.0000000000000000, -0.0000426700000000, -0.0000547800000000 ]  - [  -0.0000233500000000, -0.0005595800000000, -0.0004083400000000 ]  - [   0.0000779300000000,  0.0001350000000000,  0.0000845300000000 ]  - [  -0.0007860100000000, -0.0015452400000000,  0.0019266600000000 ]  - [   0.0001321000000000,  0.0002266900000000,  0.0000834400000000 ]  - [   0.0006149400000000,  0.0006473400000000, -0.0001681100000000 ]  - [  -0.0008982900000000,  0.0003037500000000,  0.0003200300000000 ]  - [   0.0000007500000000,  0.0000604300000000,  0.0000316200000000 ]  - [   0.0000057900000000,  0.0001112300000000, -0.0000136200000000 ]  - [  -0.0006149400000000,  0.0006473400000000, -0.0001681100000000 ]  - [   0.0008982900000000,  0.0003037500000000,  0.0003200300000000 ]  - [  -0.0000007500000000,  0.0000604300000000,  0.0000316200000000 ]  - [  -0.0000057900000000,  0.0001112300000000, -0.0000136200000000 ]  - [   0.0000233500000000, -0.0005595800000000, -0.0004083400000000 ]  - [  -0.0000779300000000,  0.0001350000000000,  0.0000845300000000 ]  - [   0.0007860100000000, -0.0015452400000000,  0.0019266600000000 ]  - [  -0.0001321000000000,  0.0002266900000000,  0.0000834400000000 ]  - [   0.0000000000000000,  0.0031316800000000,  0.0005657200000000 ]  - 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[   0.0000370000000000, -0.0000179000000000, -0.0000643300000000 ]  - [   0.0003435500000000,  0.0004742400000000,  0.0002748900000000 ]  - [   0.0000404300000000,  0.0000285700000000,  0.0000752800000000 ]  - [  -0.0000301400000000,  0.0001548300000000, -0.0000005500000000 ]  - [   0.0000000000000000, -0.0001382600000000, -0.0003237700000000 ]  - [   0.0000000000000000, -0.0002382800000000,  0.0001969600000000 ]  - [   0.0000000000000000, -0.0000204500000000,  0.0001250000000000 ]  - [   0.0000000000000000, -0.0001138800000000,  0.0000093500000000 ]  - [   0.0000000000000000, -0.0004615200000000,  0.0001158400000000 ]  - [   0.0000000000000000,  0.0130081400000000,  0.0006380000000000 ]  - [   0.0000000000000000,  0.0000306300000000,  0.0000078000000000 ]  - [   0.0000000000000000,  0.0000558400000000,  0.0001964500000000 ]  - [   0.0000000000000000,  0.0001784100000000, -0.0000894200000000 ]  - [   0.0000000000000000, -0.0001509700000000,  0.0000582800000000 ]  - [   0.0000000000000000,  0.0001399700000000,  0.0001861900000000 ]  - 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