# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/50e68d46-3b36-498b-a382-cf59b580bf53/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 Zn2P2O7 / C2/m (12) / materials id 551741](https://mdr.nims.go.jp/datasets/c42444d7-d193-4469-8333-b3e55f5c91db)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "C2/m"  number: 12  Hall_symbol: "-C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.272379640000000,    -4.140059800000000,     0.002714930000000 ] # a  - [     3.272379640000000,     4.140059800000000,     0.002714930000000 ] # b  - [    -1.137845870000000,     0.000000000000000,     4.370824380000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.377819150000000,  0.070102290000000,  0.721474060000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.929897710000000,  0.622180850000000,  0.278525940000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.622180850000000,  0.929897710000000,  0.278525940000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.070102290000000,  0.377819150000000,  0.721474060000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.616411640000000,  0.616411640000000,  0.785647330000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.383588360000000,  0.383588360000000,  0.214352670000000 ]    mass: 15.999400  - symbol: P  # 8    coordinates: [  0.217070150000000,  0.217070150000000,  0.906818230000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.782929850000000,  0.782929850000000,  0.093181770000000 ]    mass: 30.973762  - symbol: Zn # 10    coordinates: [  0.690808050000000,  0.309191950000000,  0.500000000000000 ]    mass: 65.380000  - symbol: Zn # 11    coordinates: [  0.309191950000000,  0.690808050000000,  0.500000000000000 ]    mass: 65.380000  reciprocal_lattice: # without 2pi  - [     0.152761014289350,    -0.120771202386980,     0.039767895960658 ] # a*  - [     0.152761014289350,     0.120771202386980,     0.039767895960658 ] # b*  - [    -0.000189774479351,    -0.000000000000000,     0.228740388304606 ] # c*unit_cell:  lattice:  - [     6.544759280000000,     0.000000000000000,     0.005429860000000 ] # a  - [     0.000000000000000,     8.280119600000001,     0.000000000000000 ] # b  - [    -1.137845870000000,     0.000000000000000,     4.370824380000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.223960720000000,  0.846141570000000,  0.721474060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.776039280000000,  0.846141570000000,  0.278525940000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.776039280000000,  0.153858430000000,  0.278525940000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.223960720000000,  0.153858430000000,  0.721474060000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.616411640000000,  0.000000000000000,  0.785647330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.383588360000000,  0.000000000000000,  0.214352670000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.723960720000000,  0.346141570000000,  0.721474060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.276039280000000,  0.346141570000000,  0.278525940000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 10    coordinates: [  0.276039280000000,  0.653858430000000,  0.278525940000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 11    coordinates: [  0.723960720000000,  0.653858430000000,  0.721474060000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 12    coordinates: [  0.116411640000000,  0.500000000000000,  0.785647330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 14    coordinates: [  0.883588360000000,  0.500000000000000,  0.214352670000000 ]    mass: 15.999400    reduced_to: 7  - symbol: P  # 15    coordinates: [  0.217070150000000,  0.000000000000000,  0.906818230000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.782929850000000,  0.000000000000000,  0.093181770000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.717070150000000,  0.500000000000000,  0.906818230000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 18    coordinates: [  0.282929850000000,  0.500000000000000,  0.093181770000000 ]    mass: 30.973762    reduced_to: 16  - symbol: Zn # 19    coordinates: [  0.500000000000000,  0.809191950000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 19  - symbol: Zn # 20    coordinates: [  0.500000000000000,  0.190808050000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 20  - symbol: Zn # 21    coordinates: [  0.000000000000000,  0.309191950000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 19  - symbol: Zn # 22    coordinates: [  0.000000000000000,  0.690808050000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 20supercell:  lattice:  - [    13.089518560000000,     0.000000000000000,     0.010859720000000 ] # a  - [     0.000000000000000,     8.280119600000001,     0.000000000000000 ] # b  - [    -2.275691740000000,     0.000000000000000,     8.741648760000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.111980360000000,  0.846141570000000,  0.360737030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.611980360000000,  0.846141570000000,  0.360737030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.111980360000000,  0.846141570000000,  0.860737030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.611980360000000,  0.846141570000000,  0.860737030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.388019640000000,  0.846141570000000,  0.139262970000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.888019640000000,  0.846141570000000,  0.139262970000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.388019640000000,  0.846141570000000,  0.639262970000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.888019640000000,  0.846141570000000,  0.639262970000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.388019640000000,  0.153858430000000,  0.139262970000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.888019640000000,  0.153858430000000,  0.139262970000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.388019640000000,  0.153858430000000,  0.639262970000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.888019640000000,  0.153858430000000,  0.639262970000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.111980360000000,  0.153858430000000,  0.360737030000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.611980360000000,  0.153858430000000,  0.360737030000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.111980360000000,  0.153858430000000,  0.860737030000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.611980360000000,  0.153858430000000,  0.860737030000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.308205820000000,  0.000000000000000,  0.392823665000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.808205820000000,  0.000000000000000,  0.392823665000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.308205820000000,  0.000000000000000,  0.892823665000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.808205820000000,  0.000000000000000,  0.892823665000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.191794180000000,  0.000000000000000,  0.107176335000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.691794180000000,  0.000000000000000,  0.107176335000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.191794180000000,  0.000000000000000,  0.607176335000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.691794180000000,  0.000000000000000,  0.607176335000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.361980360000000,  0.346141570000000,  0.360737030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.861980360000000,  0.346141570000000,  0.360737030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.361980360000000,  0.346141570000000,  0.860737030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 32    coordinates: [  0.861980360000000,  0.346141570000000,  0.860737030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 33    coordinates: [  0.138019640000000,  0.346141570000000,  0.139262970000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 34    coordinates: [  0.638019640000000,  0.346141570000000,  0.139262970000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 35    coordinates: [  0.138019640000000,  0.346141570000000,  0.639262970000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 36    coordinates: [  0.638019640000000,  0.346141570000000,  0.639262970000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 37    coordinates: [  0.138019640000000,  0.653858430000000,  0.139262970000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.638019640000000,  0.653858430000000,  0.139262970000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 39    coordinates: [  0.138019640000000,  0.653858430000000,  0.639262970000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 40    coordinates: [  0.638019640000000,  0.653858430000000,  0.639262970000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 41    coordinates: [  0.361980360000000,  0.653858430000000,  0.360737030000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 42    coordinates: [  0.861980360000000,  0.653858430000000,  0.360737030000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 43    coordinates: [  0.361980360000000,  0.653858430000000,  0.860737030000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 44    coordinates: [  0.861980360000000,  0.653858430000000,  0.860737030000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 45    coordinates: [  0.058205820000000,  0.500000000000000,  0.392823665000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 46    coordinates: [  0.558205820000000,  0.500000000000000,  0.392823665000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 47    coordinates: [  0.058205820000000,  0.500000000000000,  0.892823665000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 48    coordinates: [  0.558205820000000,  0.500000000000000,  0.892823665000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 53    coordinates: [  0.441794180000000,  0.500000000000000,  0.107176335000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 54    coordinates: [  0.941794180000000,  0.500000000000000,  0.107176335000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 55    coordinates: [  0.441794180000000,  0.500000000000000,  0.607176335000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 56    coordinates: [  0.941794180000000,  0.500000000000000,  0.607176335000000 ]    mass: 15.999400    reduced_to: 25  - symbol: P  # 57    coordinates: [  0.108535075000000,  0.000000000000000,  0.453409115000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 58    coordinates: [  0.608535075000000,  0.000000000000000,  0.453409115000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 59    coordinates: [  0.108535075000000,  0.000000000000000,  0.953409115000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 60    coordinates: [  0.608535075000000,  0.000000000000000,  0.953409115000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 61    coordinates: [  0.391464925000000,  0.000000000000000,  0.046590885000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 62    coordinates: [  0.891464925000000,  0.000000000000000,  0.046590885000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 63    coordinates: [  0.391464925000000,  0.000000000000000,  0.546590885000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 64    coordinates: [  0.891464925000000,  0.000000000000000,  0.546590885000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 65    coordinates: [  0.358535075000000,  0.500000000000000,  0.453409115000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 66    coordinates: [  0.858535075000000,  0.500000000000000,  0.453409115000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 67    coordinates: [  0.358535075000000,  0.500000000000000,  0.953409115000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 68    coordinates: [  0.858535075000000,  0.500000000000000,  0.953409115000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 69    coordinates: [  0.141464925000000,  0.500000000000000,  0.046590885000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 70    coordinates: [  0.641464925000000,  0.500000000000000,  0.046590885000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 71    coordinates: [  0.141464925000000,  0.500000000000000,  0.546590885000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 72    coordinates: [  0.641464925000000,  0.500000000000000,  0.546590885000000 ]    mass: 30.973762    reduced_to: 61  - symbol: Zn # 73    coordinates: [  0.250000000000000,  0.809191950000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 74    coordinates: [  0.750000000000000,  0.809191950000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 75    coordinates: [  0.250000000000000,  0.809191950000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 76    coordinates: [  0.750000000000000,  0.809191950000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 77    coordinates: [  0.250000000000000,  0.190808050000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 77  - symbol: Zn # 78    coordinates: [  0.750000000000000,  0.190808050000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 77  - symbol: Zn # 79    coordinates: [  0.250000000000000,  0.190808050000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 77  - symbol: Zn # 80    coordinates: [  0.750000000000000,  0.190808050000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 77  - symbol: Zn # 81    coordinates: [  0.000000000000000,  0.309191950000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 82    coordinates: [  0.500000000000000,  0.309191950000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 83    coordinates: [  0.000000000000000,  0.309191950000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 84    coordinates: [  0.500000000000000,  0.309191950000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 85    coordinates: [  0.000000000000000,  0.690808050000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 77  - symbol: Zn # 86    coordinates: [  0.500000000000000,  0.690808050000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 77  - symbol: Zn # 87    coordinates: [  0.000000000000000,  0.690808050000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 77  - symbol: Zn # 88    coordinates: [  0.500000000000000,  0.690808050000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 77born_effective_charge:- # 1 (O)  - [ -1.520800000000000,  0.052661910000000,  0.102754130000000 ]  - [ -0.005865770000000, -2.103235870000000, -0.656847250000000 ]  - [  0.094317340000000, -0.715625780000000, -1.618339840000000 ]- # 2 (O)  - [ -1.520800000000000, -0.052661910000000,  0.102754130000000 ]  - [  0.005865770000000, -2.103235870000000,  0.656847250000000 ]  - [  0.094317340000000,  0.715625780000000, -1.618339840000000 ]- # 3 (O)  - [ -1.520800000000000,  0.052661910000000,  0.102754130000000 ]  - [ -0.005865770000000, -2.103235870000000, -0.656847250000000 ]  - [  0.094317340000000, -0.715625780000000, -1.618339840000000 ]- # 4 (O)  - [ -1.520800000000000, -0.052661910000000,  0.102754130000000 ]  - [  0.005865770000000, -2.103235870000000,  0.656847250000000 ]  - [  0.094317340000000,  0.715625780000000, -1.618339840000000 ]- # 5 (O)  - [ -1.635076290000000, -0.000000000000000, -0.651256780000000 ]  - [  0.000000000000000, -1.463350740000000,  0.000000000000000 ]  - [ -0.548279000000000, -0.000000000000000, -2.350136290000000 ]- # 6 (O)  - [ -4.093046850000000, -0.000000000000000,  0.879110820000000 ]  - [  0.000000000000000, -0.935561120000000, -0.000000000000000 ]  - [  0.857779310000000,  0.000000000000000, -1.237045340000000 ]- # 7 (O)  - [ -1.635076290000000, -0.000000000000000, -0.651256780000000 ]  - [  0.000000000000000, -1.463350740000000,  0.000000000000000 ]  - [ -0.548279000000000, -0.000000000000000, -2.350136290000000 ]- # 8 (P)  - [  4.251156560000000,  0.000000000000000, -0.080745650000000 ]  - [ -0.000000000000000,  3.593422150000000,  0.000000000000000 ]  - [ -0.192523540000000, -0.000000000000000,  3.849310760000000 ]- # 9 (P)  - [  4.251156560000000,  0.000000000000000, -0.080745650000000 ]  - [ -0.000000000000000,  3.593422150000000,  0.000000000000000 ]  - [ -0.192523540000000, -0.000000000000000,  3.849310760000000 ]- # 10 (Zn)  - [  2.472043160000000, -0.000000000000000,  0.086938760000000 ]  - [  0.000000000000000,  2.544180890000000, -0.000000000000000 ]  - [  0.123278200000000,  0.000000000000000,  2.356027880000000 ]- # 11 (Zn)  - [  2.472043160000000, -0.000000000000000,  0.086938760000000 ]  - [  0.000000000000000,  2.544180890000000, -0.000000000000000 ]  - [  0.123278200000000,  0.000000000000000,  2.356027880000000 ]dielectric_constant:  - [  3.311625760000000,  0.000000000000000,  0.038943180000000 ]  - [  0.000000000000000,  3.263495880000000,  0.000000000000000 ]  - [  0.038943710000000,  0.000000000000000,  3.218048170000000 ]displacements:- atom:    1  displacement:    [   0.0099999965584056,  0.0000000000000000,  0.0000082964978526 ]  forces:  - [  -0.1002042500000000,  0.0235010000000000,  0.0199258100000000 ]  - [   0.0017628000000000,  0.0000987800000000,  0.0001802900000000 ]  - [  -0.0015507800000000, -0.0005417800000000, -0.0012301600000000 ]  - [   0.0011746800000000,  0.0002726400000000,  0.0006140200000000 ]  - [   0.0015318000000000,  0.0003290600000000, -0.0007432600000000 ]  - [   0.0050287600000000, -0.0047508300000000,  0.0076340200000000 ]  - [   0.0010910200000000, -0.0009493500000000,  0.0018187700000000 ]  - [   0.0022151800000000,  0.0020777300000000, -0.0020635200000000 ]  - [   0.0009653100000000,  0.0003286400000000, -0.0004132200000000 ]  - [  -0.0005121200000000, -0.0016669400000000,  0.0002606600000000 ]  - [   0.0007094100000000,  0.0014644900000000,  0.0023769800000000 ]  - [   0.0043963800000000, -0.0031042700000000, -0.0032961800000000 ]  - [  -0.0130233500000000,  0.0024393800000000, -0.0017284000000000 ]  - [   0.0015860500000000, -0.0000829300000000,  0.0001709700000000 ]  - [  -0.0020526600000000,  0.0007992400000000, -0.0013572900000000 ]  - [   0.0011682500000000, -0.0002679100000000,  0.0005656700000000 ]  - [   0.0130386200000000,  0.0094658100000000,  0.0077565400000000 ]  - [   0.0033731700000000, -0.0001199400000000,  0.0013444500000000 ]  - [   0.0004259600000000, -0.0000472900000000,  0.0003224800000000 ]  - [   0.0004559900000000, -0.0011757900000000,  0.0016627600000000 ]  - [  -0.0001579800000000, -0.0002656100000000, -0.0002773700000000 ]  - [   0.0012113600000000,  0.0001001300000000, -0.0001309200000000 ]  - [  -0.0028086800000000, -0.0009871400000000,  0.0009303200000000 ]  - [   0.0026946900000000,  0.0003236200000000, -0.0008419800000000 ]  - [  -0.0008698600000000,  0.0030638900000000, -0.0073148900000000 ]  - [   0.0017386200000000, -0.0003313700000000,  0.0014665300000000 ]  - [  -0.0062317400000000,  0.0083364900000000,  0.0114569200000000 ]  - [   0.0021523400000000,  0.0001343500000000,  0.0012910700000000 ]  - [   0.0001798900000000, -0.0000328600000000,  0.0002414600000000 ]  - [   0.0001856900000000,  0.0002251200000000,  0.0001592900000000 ]  - [   0.0000185600000000,  0.0002133200000000,  0.0001943400000000 ]  - [   0.0000212600000000, -0.0004527100000000, -0.0002876800000000 ]  - [  -0.0008912800000000, -0.0007378700000000, -0.0000396300000000 ]  - [   0.0007692500000000, -0.0000159300000000,  0.0001259000000000 ]  - [  -0.0014927000000000,  0.0009294400000000, -0.0013714100000000 ]  - [   0.0010365500000000, -0.0000388900000000,  0.0000440900000000 ]  - [  -0.0026014900000000, -0.0069508400000000, -0.0063449100000000 ]  - [   0.0010163800000000,  0.0002671300000000,  0.0002894900000000 ]  - [  -0.0026355200000000,  0.0001868500000000, -0.0008514600000000 ]  - [   0.0009726500000000, -0.0000072800000000,  0.0000535600000000 ]  - [   0.0023750500000000, -0.0030423000000000,  0.0011780200000000 ]  - [   0.0023481300000000,  0.0024738300000000, -0.0008502400000000 ]  - [   0.0000488400000000, -0.0003275000000000,  0.0002264800000000 ]  - [   0.0000527900000000,  0.0004967600000000,  0.0000388300000000 ]  - [  -0.0027792000000000,  0.0045905700000000, -0.0030800800000000 ]  - [   0.0013026400000000, -0.0001682500000000,  0.0007444200000000 ]  - [  -0.0012871000000000, -0.0008010400000000, -0.0022543200000000 ]  - [   0.0007862000000000,  0.0000422000000000,  0.0007188800000000 ]  - [  -0.0048333600000000, -0.0004534700000000,  0.0010520200000000 ]  - [   0.0027645700000000,  0.0001201300000000, -0.0004629300000000 ]  - [   0.0286984000000000, -0.0194499800000000, -0.0213229200000000 ]  - [   0.0059893300000000, -0.0002276400000000, -0.0000071300000000 ]  - [   0.0006960400000000, -0.0000998600000000,  0.0001675100000000 ]  - [  -0.0009451200000000, -0.0004977100000000, -0.0004809900000000 ]  - [   0.0007137400000000, -0.0004000200000000,  0.0012439700000000 ]  - [  -0.0004383400000000,  0.0003089400000000, -0.0009550300000000 ]  - [   0.0625692700000000, -0.0340511900000000, -0.0186511200000000 ]  - [  -0.0052935800000000, -0.0000497700000000, -0.0001397500000000 ]  - [   0.0070593400000000,  0.0004061200000000,  0.0048317200000000 ]  - [  -0.0030760300000000,  0.0000021200000000, -0.0014991900000000 ]  - [  -0.0027069500000000, -0.0007387000000000,  0.0009606300000000 ]  - [   0.0037725800000000,  0.0063140900000000, -0.0050145300000000 ]  - [  -0.0069675300000000,  0.0005781400000000, -0.0094172500000000 ]  - [  -0.0201108500000000, -0.0025811600000000,  0.0037699800000000 ]  - [   0.0009441200000000,  0.0031135300000000, -0.0029436300000000 ]  - [  -0.0012947200000000, -0.0024390000000000,  0.0023031800000000 ]  - [  -0.0003235400000000,  0.0001186000000000, -0.0000972500000000 ]  - [  -0.0001059600000000, -0.0004358300000000,  0.0001655800000000 ]  - [   0.0002552500000000,  0.0026945200000000,  0.0023267300000000 ]  - [  -0.0020291700000000, -0.0002836000000000, -0.0008780500000000 ]  - [   0.0056223500000000,  0.0011832300000000,  0.0023665500000000 ]  - [  -0.0032012200000000,  0.0000963600000000, -0.0005956800000000 ]  - [  -0.0009502400000000,  0.0014250700000000,  0.0055735400000000 ]  - [  -0.0032430600000000, -0.0005191400000000, -0.0006593700000000 ]  - [   0.0013207600000000,  0.0014465300000000, -0.0012208700000000 ]  - [  -0.0018744800000000, -0.0005382400000000, -0.0002168300000000 ]  - [   0.0014782500000000, -0.0031571600000000,  0.0010686600000000 ]  - [  -0.0017533900000000,  0.0008840400000000, -0.0009185300000000 ]  - [   0.0007279500000000, -0.0018864300000000, -0.0006308000000000 ]  - [  -0.0021702100000000,  0.0006101500000000,  0.0001017400000000 ]  - [   0.0019945800000000,  0.0001574700000000, -0.0002727800000000 ]  - [  -0.0016643600000000, -0.0002123200000000, -0.0002023200000000 ]  - [   0.0020539900000000,  0.0009952000000000,  0.0019957300000000 ]  - [  -0.0016195800000000, -0.0004601900000000, -0.0009237600000000 ]  - [   0.0214671700000000,  0.0128380800000000,  0.0092044600000000 ]  - [  -0.0024117500000000,  0.0002971700000000,  0.0000084100000000 ]  - [   0.0018045200000000, -0.0009192200000000,  0.0020805700000000 ]  - [  -0.0016543600000000,  0.0005172800000000, -0.0010263600000000 ]- atom:    1  displacement:    [  -0.0099999965584056,  0.0000000000000000, -0.0000082964978526 ]  forces:  - [   0.0993913300000000, -0.0216573700000000, -0.0183378300000000 ]  - [  -0.0016769500000000,  0.0000132500000000,  0.0000375700000000 ]  - [   0.0016397100000000,  0.0006513400000000,  0.0014381400000000 ]  - [  -0.0010917500000000, -0.0001596600000000, -0.0003936400000000 ]  - [  -0.0016209500000000, -0.0002155500000000,  0.0005202800000000 ]  - [  -0.0051702000000000,  0.0048938100000000, -0.0079301900000000 ]  - [  -0.0011841200000000,  0.0010606700000000, -0.0020234400000000 ]  - [  -0.0022993300000000, -0.0019692600000000,  0.0018478500000000 ]  - [  -0.0010515700000000, -0.0004421700000000,  0.0001868300000000 ]  - [   0.0004368900000000,  0.0015684500000000, -0.0004706300000000 ]  - [  -0.0008101400000000, -0.0015659300000000, -0.0025700600000000 ]  - [  -0.0044986300000000,  0.0030062500000000,  0.0030876300000000 ]  - [   0.0131110100000000, -0.0027305600000000,  0.0019009300000000 ]  - [  -0.0014972700000000, -0.0000292000000000,  0.0000459900000000 ]  - [   0.0021422600000000, -0.0009065300000000,  0.0015611000000000 ]  - [  -0.0010845800000000,  0.0001559400000000, -0.0003474900000000 ]  - [  -0.0129435000000000, -0.0092760700000000, -0.0078447600000000 ]  - [  -0.0034998000000000,  0.0001226800000000, -0.0015295400000000 ]  - [  -0.0005612800000000,  0.0000472600000000, -0.0005320500000000 ]  - [  -0.0005825300000000,  0.0011871600000000, -0.0018536400000000 ]  - [   0.0001619300000000,  0.0002594300000000,  0.0002731300000000 ]  - [  -0.0012095400000000, -0.0001007000000000,  0.0001307300000000 ]  - [   0.0027848800000000,  0.0009753000000000, -0.0009191700000000 ]  - [  -0.0026923600000000, -0.0003275200000000,  0.0008453600000000 ]  - [   0.0009955900000000, -0.0030189000000000,  0.0074311200000000 ]  - [  -0.0016155400000000,  0.0003344000000000, -0.0012844500000000 ]  - [   0.0062720600000000, -0.0084224100000000, -0.0113019000000000 ]  - [  -0.0020214800000000, -0.0001322100000000, -0.0011026800000000 ]  - [  -0.0000999200000000,  0.0001381600000000, -0.0000229500000000 ]  - [  -0.0000954600000000, -0.0001187500000000,  0.0000592500000000 ]  - [   0.0000637800000000, -0.0001035100000000,  0.0000220900000000 ]  - [   0.0000655800000000,  0.0005655600000000,  0.0005104400000000 ]  - [   0.0007967500000000,  0.0008275600000000, -0.0001638200000000 ]  - [  -0.0008510700000000,  0.0001273500000000, -0.0003438000000000 ]  - [   0.0014121900000000, -0.0008320200000000,  0.0011494200000000 ]  - [  -0.0011224500000000,  0.0001475900000000, -0.0002587200000000 ]  - [   0.0024948200000000,  0.0067884600000000,  0.0060706600000000 ]  - [  -0.0011003500000000, -0.0003819300000000, -0.0005109900000000 ]  - [   0.0025528300000000, -0.0002765500000000,  0.0006172500000000 ]  - [  -0.0010588300000000, -0.0001039600000000, -0.0002708300000000 ]  - [  -0.0022584600000000,  0.0028988800000000, -0.0009522400000000 ]  - [  -0.0022916500000000, -0.0026154300000000,  0.0010793000000000 ]  - [   0.0000323800000000,  0.0002174400000000, -0.0000124900000000 ]  - [   0.0000369600000000, -0.0006125700000000,  0.0001812500000000 ]  - [   0.0026610500000000, -0.0046264900000000,  0.0029047300000000 ]  - [  -0.0014262000000000,  0.0001683400000000, -0.0009255100000000 ]  - [   0.0011602900000000,  0.0007958600000000,  0.0020610300000000 ]  - [  -0.0009128900000000, -0.0000429800000000, -0.0009024700000000 ]  - [   0.0048425700000000,  0.0004572000000000, -0.0010533100000000 ]  - [  -0.0027685600000000, -0.0001196200000000,  0.0004619400000000 ]  - [  -0.0290077400000000,  0.0198084500000000,  0.0216905300000000 ]  - [  -0.0059688300000000,  0.0002247000000000,  0.0000135100000000 ]  - [  -0.0005708400000000,  0.0001011100000000,  0.0000087500000000 ]  - [   0.0010780400000000,  0.0005091800000000,  0.0006836100000000 ]  - [  -0.0005871700000000,  0.0003962500000000, -0.0010504300000000 ]  - [   0.0005713400000000, -0.0003100700000000,  0.0011420900000000 ]  - [  -0.0613935100000000,  0.0328572700000000,  0.0177388400000000 ]  - [   0.0055734200000000,  0.0000473700000000, -0.0000022100000000 ]  - [  -0.0067653200000000, -0.0004083300000000, -0.0049521300000000 ]  - [   0.0033670400000000, -0.0000025300000000,  0.0013591200000000 ]  - [   0.0024289300000000,  0.0007353500000000, -0.0007992100000000 ]  - [  -0.0040776300000000, -0.0063499100000000,  0.0051647100000000 ]  - [   0.0066800300000000, -0.0005726900000000,  0.0094883500000000 ]  - [   0.0198445300000000,  0.0025843700000000, -0.0036234100000000 ]  - [  -0.0006379200000000, -0.0030804700000000,  0.0027814500000000 ]  - [   0.0015677200000000,  0.0024658200000000, -0.0024600100000000 ]  - [   0.0006081600000000, -0.0001149100000000, -0.0000360100000000 ]  - [   0.0003834500000000,  0.0004397000000000, -0.0003177700000000 ]  - [  -0.0005403900000000, -0.0026696900000000, -0.0021836900000000 ]  - [   0.0017466900000000,  0.0002858700000000,  0.0010239100000000 ]  - [  -0.0058763000000000, -0.0011679000000000, -0.0022424900000000 ]  - [   0.0029158700000000, -0.0000958200000000,  0.0007360500000000 ]  - [   0.0014682600000000, -0.0016355500000000, -0.0058238500000000 ]  - [   0.0032527900000000,  0.0003980900000000,  0.0006533800000000 ]  - [  -0.0013001300000000, -0.0015912900000000,  0.0012366400000000 ]  - [   0.0018758900000000,  0.0004185000000000,  0.0002075900000000 ]  - [  -0.0014351300000000,  0.0032619100000000, -0.0010674100000000 ]  - [   0.0017491300000000, -0.0007673600000000,  0.0009285700000000 ]  - [  -0.0007127100000000,  0.0020374200000000,  0.0006794300000000 ]  - [   0.0021688100000000, -0.0004916500000000, -0.0000946100000000 ]  - [  -0.0020337400000000, -0.0002465200000000,  0.0002299200000000 ]  - [   0.0016666600000000,  0.0000932700000000,  0.0001981900000000 ]  - [  -0.0020629700000000, -0.0011167500000000, -0.0020028700000000 ]  - [   0.0016241900000000,  0.0003417400000000,  0.0009132800000000 ]  - [  -0.0218037400000000, -0.0134713400000000, -0.0097537700000000 ]  - [   0.0024063800000000, -0.0001778100000000,  0.0000065500000000 ]  - [  -0.0018160000000000,  0.0010410800000000, -0.0020711300000000 ]  - [   0.0016552200000000, -0.0003973500000000,  0.0010310900000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0248207900000000, -0.3402632400000000, -0.1803165000000000 ]  - [   0.0000842100000000, -0.0004674400000000, -0.0002409700000000 ]  - [  -0.0005564500000000, -0.0013524300000000,  0.0007882200000000 ]  - [   0.0002592500000000, -0.0000516800000000,  0.0002314600000000 ]  - [  -0.0003189000000000, -0.0010536000000000,  0.0006758300000000 ]  - [   0.0047921600000000, -0.0064801700000000,  0.0050107900000000 ]  - [   0.0009629800000000, -0.0014689400000000,  0.0004136900000000 ]  - [  -0.0020721600000000, -0.0021384900000000,  0.0012870600000000 ]  - [   0.0003413200000000,  0.0001137600000000,  0.0001137200000000 ]  - [  -0.0016646200000000, -0.0023071300000000, -0.0020679500000000 ]  - [   0.0014722900000000,  0.0005124100000000,  0.0001894300000000 ]  - [  -0.0031021100000000,  0.0018123500000000,  0.0016549000000000 ]  - [  -0.0025690600000000,  0.0441800100000000,  0.0033084700000000 ]  - [   0.0000686000000000,  0.0001766100000000, -0.0001013000000000 ]  - [  -0.0008107300000000, -0.0000813000000000,  0.0013346100000000 ]  - [   0.0002549500000000, -0.0000823700000000,  0.0002954000000000 ]  - [   0.0054028700000000, -0.0020920800000000,  0.0005672500000000 ]  - [  -0.0025029600000000, -0.0005164600000000, -0.0018467000000000 ]  - [   0.0009915900000000, -0.0004289100000000,  0.0024638400000000 ]  - [   0.0000171000000000, -0.0014030400000000,  0.0013325400000000 ]  - [  -0.0032809700000000,  0.0017666000000000,  0.0014500300000000 ]  - [   0.0006746800000000,  0.0001374200000000,  0.0001215200000000 ]  - [  -0.0021659700000000,  0.0022354500000000, -0.0006787100000000 ]  - [   0.0010645600000000,  0.0004953300000000, -0.0005045600000000 ]  - [   0.0005680800000000, -0.0022317300000000, -0.0007938800000000 ]  - [   0.0004889600000000, -0.0004429800000000,  0.0001292200000000 ]  - [   0.0032287600000000,  0.0057730100000000,  0.0181852200000000 ]  - [  -0.0000015800000000, -0.0000871500000000,  0.0002001000000000 ]  - [   0.0002199600000000,  0.0019754000000000,  0.0006016500000000 ]  - [  -0.0000507100000000,  0.0019807700000000,  0.0004385600000000 ]  - [  -0.0004644800000000,  0.0009101900000000,  0.0006631400000000 ]  - [   0.0001994400000000,  0.0009117500000000,  0.0008046700000000 ]  - [   0.0007478400000000,  0.0055468000000000, -0.0025988400000000 ]  - [   0.0000280900000000,  0.0003592900000000, -0.0002147900000000 ]  - [  -0.0009211800000000,  0.0052896800000000, -0.0018574100000000 ]  - [   0.0000502000000000,  0.0004184000000000, -0.0002793300000000 ]  - [  -0.0068831400000000,  0.0134057900000000,  0.0140529300000000 ]  - [   0.0002825900000000,  0.0000776000000000,  0.0000561400000000 ]  - [   0.0001865500000000,  0.0024924900000000, -0.0064441100000000 ]  - [   0.0000055100000000, -0.0002603400000000, -0.0001875300000000 ]  - [  -0.0024950000000000,  0.0017579600000000, -0.0008658300000000 ]  - [   0.0030104100000000,  0.0017542000000000, -0.0008924500000000 ]  - 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