# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5f6f3f40-4900-4fc9-b04f-98c27196dc69/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 InPO4 / Pnma (62) / materials id 22569](https://mdr.nims.go.jp/datasets/4ba6df58-3039-4393-a7a2-92608fa597dd)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.937890039999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.924983190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.833880400000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.374550020000000,  0.437708870000000,  0.153226650000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.125449980000000,  0.562291130000000,  0.653226650000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.625449980000000,  0.937708870000000,  0.846773350000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.874550020000000,  0.062291130000000,  0.346773350000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.625449980000000,  0.562291130000000,  0.846773350000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.874550020000000,  0.437708870000000,  0.346773350000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.374550020000000,  0.062291130000000,  0.153226650000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.125449980000000,  0.937708870000000,  0.653226650000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.121746340000000,  0.750000000000000,  0.210473220000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.378253660000000,  0.250000000000000,  0.710473220000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.878253660000000,  0.250000000000000,  0.789526780000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.621746340000000,  0.750000000000000,  0.289526780000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.352940090000000,  0.750000000000000,  0.539982910000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.147059910000000,  0.250000000000000,  0.039982910000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.647059910000000,  0.250000000000000,  0.460017090000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.852940090000000,  0.750000000000000,  0.960017090000000 ]    mass: 15.999400  - symbol: P  # 17    coordinates: [  0.676929760000000,  0.750000000000000,  0.982097310000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.823070240000000,  0.250000000000000,  0.482097310000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.323070240000000,  0.250000000000000,  0.017902690000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.176929760000000,  0.750000000000000,  0.517902690000000 ]    mass: 30.973762  - symbol: In # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [     0.111883229210101,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.144404682663208,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.206873136538504 ] # c*unit_cell:  lattice:  - [     8.937890039999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.924983190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.833880400000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.374550020000000,  0.437708870000000,  0.153226650000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.125449980000000,  0.562291130000000,  0.653226650000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.625449980000000,  0.937708870000000,  0.846773350000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.874550020000000,  0.062291130000000,  0.346773350000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.625449980000000,  0.562291130000000,  0.846773350000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.874550020000000,  0.437708870000000,  0.346773350000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.374550020000000,  0.062291130000000,  0.153226650000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.125449980000000,  0.937708870000000,  0.653226650000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.121746340000000,  0.750000000000000,  0.210473220000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.378253660000000,  0.250000000000000,  0.710473220000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.878253660000000,  0.250000000000000,  0.789526780000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.621746340000000,  0.750000000000000,  0.289526780000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.352940090000000,  0.750000000000000,  0.539982910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.147059910000000,  0.250000000000000,  0.039982910000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.647059910000000,  0.250000000000000,  0.460017090000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.852940090000000,  0.750000000000000,  0.960017090000000 ]    mass: 15.999400    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.676929760000000,  0.750000000000000,  0.982097310000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.823070240000000,  0.250000000000000,  0.482097310000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.323070240000000,  0.250000000000000,  0.017902690000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.176929760000000,  0.750000000000000,  0.517902690000000 ]    mass: 30.973762    reduced_to: 20  - symbol: In # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 22  - symbol: In # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 23  - symbol: In # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 24supercell:  lattice:  - [     8.937890039999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.849966380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.667760800000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.374550020000000,  0.218854435000000,  0.076613325000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.374550020000000,  0.718854435000000,  0.076613325000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.374550020000000,  0.218854435000000,  0.576613325000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.374550020000000,  0.718854435000000,  0.576613325000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.125449980000000,  0.281145565000000,  0.326613325000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.125449980000000,  0.781145565000000,  0.326613325000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.125449980000000,  0.281145565000000,  0.826613325000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.125449980000000,  0.781145565000000,  0.826613325000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.625449980000000,  0.468854435000000,  0.423386675000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.625449980000000,  0.968854435000000,  0.423386675000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.625449980000000,  0.468854435000000,  0.923386675000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.625449980000000,  0.968854435000000,  0.923386675000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.874550020000000,  0.031145565000000,  0.173386675000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.874550020000000,  0.531145565000000,  0.173386675000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.874550020000000,  0.031145565000000,  0.673386675000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.874550020000000,  0.531145565000000,  0.673386675000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.625449980000000,  0.281145565000000,  0.423386675000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.625449980000000,  0.781145565000000,  0.423386675000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.625449980000000,  0.281145565000000,  0.923386675000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.625449980000000,  0.781145565000000,  0.923386675000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.874550020000000,  0.218854435000000,  0.173386675000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.874550020000000,  0.718854435000000,  0.173386675000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.874550020000000,  0.218854435000000,  0.673386675000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.874550020000000,  0.718854435000000,  0.673386675000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.374550020000000,  0.031145565000000,  0.076613325000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.374550020000000,  0.531145565000000,  0.076613325000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.374550020000000,  0.031145565000000,  0.576613325000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.374550020000000,  0.531145565000000,  0.576613325000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.125449980000000,  0.468854435000000,  0.326613325000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.125449980000000,  0.968854435000000,  0.326613325000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.125449980000000,  0.468854435000000,  0.826613325000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.125449980000000,  0.968854435000000,  0.826613325000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.121746340000000,  0.375000000000000,  0.105236610000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.121746340000000,  0.875000000000000,  0.105236610000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.121746340000000,  0.375000000000000,  0.605236610000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.121746340000000,  0.875000000000000,  0.605236610000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.378253660000000,  0.125000000000000,  0.355236610000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.378253660000000,  0.625000000000000,  0.355236610000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.378253660000000,  0.125000000000000,  0.855236610000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.378253660000000,  0.625000000000000,  0.855236610000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.878253660000000,  0.125000000000000,  0.394763390000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.878253660000000,  0.625000000000000,  0.394763390000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.878253660000000,  0.125000000000000,  0.894763390000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.878253660000000,  0.625000000000000,  0.894763390000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.621746340000000,  0.375000000000000,  0.144763390000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.621746340000000,  0.875000000000000,  0.144763390000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.621746340000000,  0.375000000000000,  0.644763390000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.621746340000000,  0.875000000000000,  0.644763390000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.352940090000000,  0.375000000000000,  0.269991455000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.352940090000000,  0.875000000000000,  0.269991455000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.352940090000000,  0.375000000000000,  0.769991455000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.352940090000000,  0.875000000000000,  0.769991455000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.147059910000000,  0.125000000000000,  0.019991455000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.147059910000000,  0.625000000000000,  0.019991455000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.147059910000000,  0.125000000000000,  0.519991455000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.147059910000000,  0.625000000000000,  0.519991455000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.647059910000000,  0.125000000000000,  0.230008545000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.647059910000000,  0.625000000000000,  0.230008545000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.647059910000000,  0.125000000000000,  0.730008545000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.647059910000000,  0.625000000000000,  0.730008545000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.852940090000000,  0.375000000000000,  0.480008545000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.852940090000000,  0.875000000000000,  0.480008545000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.852940090000000,  0.375000000000000,  0.980008545000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.852940090000000,  0.875000000000000,  0.980008545000000 ]    mass: 15.999400    reduced_to: 61  - symbol: P  # 65    coordinates: [  0.676929760000000,  0.375000000000000,  0.491048655000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 66    coordinates: [  0.676929760000000,  0.875000000000000,  0.491048655000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 67    coordinates: [  0.676929760000000,  0.375000000000000,  0.991048655000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 68    coordinates: [  0.676929760000000,  0.875000000000000,  0.991048655000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 69    coordinates: [  0.823070240000000,  0.125000000000000,  0.241048655000000 ]    mass: 30.973762    reduced_to: 69  - symbol: P  # 70    coordinates: [  0.823070240000000,  0.625000000000000,  0.241048655000000 ]    mass: 30.973762    reduced_to: 69  - symbol: P  # 71    coordinates: [  0.823070240000000,  0.125000000000000,  0.741048655000000 ]    mass: 30.973762    reduced_to: 69  - symbol: P  # 72    coordinates: [  0.823070240000000,  0.625000000000000,  0.741048655000000 ]    mass: 30.973762    reduced_to: 69  - symbol: P  # 73    coordinates: [  0.323070240000000,  0.125000000000000,  0.008951345000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 74    coordinates: [  0.323070240000000,  0.625000000000000,  0.008951345000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 75    coordinates: [  0.323070240000000,  0.125000000000000,  0.508951345000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 76    coordinates: [  0.323070240000000,  0.625000000000000,  0.508951345000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 77    coordinates: [  0.176929760000000,  0.375000000000000,  0.258951345000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 78    coordinates: [  0.176929760000000,  0.875000000000000,  0.258951345000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 79    coordinates: [  0.176929760000000,  0.375000000000000,  0.758951345000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 80    coordinates: [  0.176929760000000,  0.875000000000000,  0.758951345000000 ]    mass: 30.973762    reduced_to: 77  - symbol: In # 81    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 82    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 83    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 84    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 81  - symbol: In # 85    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 85  - symbol: In # 86    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 85  - symbol: In # 87    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 85  - symbol: In # 88    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 85  - symbol: In # 89    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 89  - symbol: In # 90    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 89  - symbol: In # 91    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 89  - symbol: In # 92    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 89  - symbol: In # 93    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 93  - symbol: In # 94    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 93  - symbol: In # 95    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 93  - symbol: In # 96    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 93born_effective_charge:- # 1 (O)  - [ -1.395025370000000, -0.434538730000000, -0.398386430000000 ]  - [ -0.383930580000000, -1.837681980000000, -0.584566550000000 ]  - [ -0.467316030000000, -0.705884700000000, -1.793426840000000 ]- # 2 (O)  - [ -1.395025370000000, -0.434538730000000,  0.398386430000000 ]  - [ -0.383930580000000, -1.837681980000000,  0.584566550000000 ]  - [  0.467316030000000,  0.705884700000000, -1.793426840000000 ]- # 3 (O)  - [ -1.395025370000000,  0.434538730000000, -0.398386430000000 ]  - [  0.383930580000000, -1.837681980000000,  0.584566550000000 ]  - [ -0.467316030000000,  0.705884700000000, -1.793426840000000 ]- # 4 (O)  - [ -1.395025370000000,  0.434538730000000,  0.398386430000000 ]  - [  0.383930580000000, -1.837681980000000, -0.584566550000000 ]  - [  0.467316030000000, -0.705884700000000, -1.793426840000000 ]- # 5 (O)  - [ -1.395025370000000, -0.434538730000000, -0.398386430000000 ]  - [ -0.383930580000000, -1.837681980000000, -0.584566550000000 ]  - [ -0.467316030000000, -0.705884700000000, -1.793426840000000 ]- # 6 (O)  - [ -1.395025370000000, -0.434538730000000,  0.398386430000000 ]  - [ -0.383930580000000, -1.837681980000000,  0.584566550000000 ]  - [  0.467316030000000,  0.705884700000000, -1.793426840000000 ]- # 7 (O)  - [ -1.395025370000000,  0.434538730000000, -0.398386430000000 ]  - [  0.383930580000000, -1.837681980000000,  0.584566550000000 ]  - [ -0.467316030000000,  0.705884700000000, -1.793426840000000 ]- # 8 (O)  - [ -1.395025370000000,  0.434538730000000,  0.398386430000000 ]  - [  0.383930580000000, -1.837681980000000, -0.584566550000000 ]  - [  0.467316030000000, -0.705884700000000, -1.793426840000000 ]- # 9 (O)  - [ -1.421884070000000,  0.000000000000000, -0.796410660000000 ]  - [  0.000000000000000, -1.575224300000000,  0.000000000000000 ]  - [ -0.763028880000000,  0.000000000000000, -2.594319440000000 ]- # 10 (O)  - [ -1.421884070000000,  0.000000000000000,  0.796410660000000 ]  - [  0.000000000000000, -1.575224300000000,  0.000000000000000 ]  - [  0.763028880000000,  0.000000000000000, -2.594319440000000 ]- # 11 (O)  - [ -1.421884070000000,  0.000000000000000, -0.796410660000000 ]  - [  0.000000000000000, -1.575224300000000,  0.000000000000000 ]  - [ -0.763028880000000,  0.000000000000000, -2.594319440000000 ]- # 12 (O)  - [ -1.421884070000000,  0.000000000000000,  0.796410660000000 ]  - [  0.000000000000000, -1.575224300000000,  0.000000000000000 ]  - [  0.763028880000000,  0.000000000000000, -2.594319440000000 ]- # 13 (O)  - [ -3.027917350000000,  0.000000000000000, -0.157962640000000 ]  - [  0.000000000000000, -1.655044350000000,  0.000000000000000 ]  - [  0.151112980000000,  0.000000000000000, -1.020181360000000 ]- # 14 (O)  - [ -3.027917350000000,  0.000000000000000,  0.157962640000000 ]  - [  0.000000000000000, -1.655044350000000,  0.000000000000000 ]  - [ -0.151112980000000,  0.000000000000000, -1.020181360000000 ]- # 15 (O)  - [ -3.027917350000000,  0.000000000000000, -0.157962640000000 ]  - [  0.000000000000000, -1.655044350000000,  0.000000000000000 ]  - [  0.151112980000000,  0.000000000000000, -1.020181360000000 ]- # 16 (O)  - [ -3.027917350000000,  0.000000000000000,  0.157962640000000 ]  - [  0.000000000000000, -1.655044350000000,  0.000000000000000 ]  - [ -0.151112980000000,  0.000000000000000, -1.020181360000000 ]- # 17 (P)  - [  3.927969270000000,  0.000000000000000, -0.353514730000000 ]  - [  0.000000000000000,  3.235803010000000,  0.000000000000000 ]  - [  0.168035600000000,  0.000000000000000,  3.822954330000000 ]- # 18 (P)  - [  3.927969270000000,  0.000000000000000,  0.353514730000000 ]  - [  0.000000000000000,  3.235803010000000,  0.000000000000000 ]  - [ -0.168035600000000,  0.000000000000000,  3.822954330000000 ]- # 19 (P)  - [  3.927969270000000,  0.000000000000000, -0.353514730000000 ]  - [  0.000000000000000,  3.235803010000000,  0.000000000000000 ]  - [  0.168035600000000,  0.000000000000000,  3.822954330000000 ]- # 20 (P)  - [  3.927969270000000,  0.000000000000000,  0.353514730000000 ]  - [  0.000000000000000,  3.235803010000000,  0.000000000000000 ]  - [ -0.168035600000000,  0.000000000000000,  3.822954330000000 ]- # 21 (In)  - [  3.311882890000000, -0.218362890000000,  0.224695970000000 ]  - [  0.193658880000000,  3.669829600000000,  0.175769840000000 ]  - [ -0.023349820000000, -0.333928130000000,  3.378400160000000 ]- # 22 (In)  - [  3.311882890000000, -0.218362890000000, -0.224695970000000 ]  - [  0.193658880000000,  3.669829600000000, -0.175769840000000 ]  - [  0.023349820000000,  0.333928130000000,  3.378400160000000 ]- # 23 (In)  - [  3.311882890000000,  0.218362890000000,  0.224695970000000 ]  - [ -0.193658880000000,  3.669829600000000, -0.175769840000000 ]  - [ -0.023349820000000,  0.333928130000000,  3.378400160000000 ]- # 24 (In)  - [  3.311882890000000,  0.218362890000000, -0.224695970000000 ]  - [ -0.193658880000000,  3.669829600000000,  0.175769840000000 ]  - [  0.023349820000000, -0.333928130000000,  3.378400160000000 ]dielectric_constant:  - [  3.217886780000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.259026080000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.231919220000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1231160000000000, -0.1160380900000000, -0.1001315200000000 ]  - [   0.0002058700000000,  0.0003620700000000,  0.0000035500000000 ]  - [   0.0001746400000000,  0.0000918100000000,  0.0008545600000000 ]  - [   0.0002867500000000,  0.0003193500000000,  0.0001969800000000 ]  - [  -0.0002691000000000, -0.0010597800000000, -0.0013284600000000 ]  - [  -0.0003247500000000,  0.0003099100000000, -0.0002734900000000 ]  - [  -0.0002647100000000, -0.0027429800000000,  0.0025227900000000 ]  - [  -0.0003259500000000,  0.0007560600000000,  0.0000031400000000 ]  - [   0.0000248200000000,  0.0002660200000000,  0.0004748600000000 ]  - [   0.0000232000000000, -0.0008297200000000,  0.0006857300000000 ]  - [  -0.0004673300000000,  0.0017907600000000, -0.0013217000000000 ]  - [  -0.0004734500000000,  0.0002269200000000, -0.0003166200000000 ]  - [   0.0047282500000000, -0.0020728300000000, -0.0034394100000000 ]  - [   0.0007517200000000,  0.0002269000000000, -0.0000599500000000 ]  - [   0.0004721800000000,  0.0001166600000000,  0.0007456000000000 ]  - [   0.0005136500000000,  0.0000729100000000, -0.0000271300000000 ]  - [  -0.0003962700000000,  0.0001247700000000, -0.0002110400000000 ]  - [  -0.0002377400000000, -0.0000466200000000,  0.0000816700000000 ]  - [   0.0059833300000000,  0.0043593400000000, -0.0056226700000000 ]  - [  -0.0001795400000000,  0.0001860100000000, -0.0000103000000000 ]  - [   0.0033255800000000,  0.0006621300000000, -0.0016827900000000 ]  - [   0.0005770500000000,  0.0004782200000000, -0.0002549100000000 ]  - [   0.0004520100000000, -0.0005667500000000,  0.0008738900000000 ]  - [   0.0005125500000000,  0.0003147900000000, -0.0000931800000000 ]  - [  -0.0099976600000000, -0.0026600800000000, -0.0011058100000000 ]  - [  -0.0003047500000000,  0.0007205800000000, -0.0004660100000000 ]  - [   0.0006526400000000, -0.0008483600000000,  0.0017225400000000 ]  - [   0.0001406000000000,  0.0001351100000000,  0.0000875600000000 ]  - [  -0.0014738500000000, -0.0001923400000000, -0.0001319000000000 ]  - [  -0.0004066300000000,  0.0001012800000000, -0.0003787500000000 ]  - [  -0.0004093500000000, -0.0007173900000000,  0.0001072200000000 ]  - [  -0.0014583800000000,  0.0028157500000000,  0.0025699700000000 ]  - [   0.0016113200000000, -0.0032745100000000, -0.0005065800000000 ]  - [  -0.0000838400000000,  0.0010174100000000, -0.0000454300000000 ]  - [   0.0003466200000000, -0.0006859400000000,  0.0016796500000000 ]  - [   0.0005455400000000,  0.0005824800000000,  0.0017550700000000 ]  - [  -0.0034306900000000, -0.0023884900000000,  0.0047639000000000 ]  - [  -0.0005666800000000,  0.0003144800000000,  0.0011151000000000 ]  - [  -0.0110053800000000,  0.0024161200000000,  0.0018143800000000 ]  - [  -0.0005378500000000,  0.0003577500000000,  0.0007784200000000 ]  - [   0.0013459800000000, -0.0000380200000000, -0.0001479200000000 ]  - [  -0.0002462800000000,  0.0002261600000000, -0.0007866400000000 ]  - [   0.0029403500000000, -0.0007886100000000,  0.0019394000000000 ]  - [  -0.0002028200000000,  0.0002503900000000, -0.0008582700000000 ]  - [   0.0035958400000000,  0.0049699500000000, -0.0029248000000000 ]  - [   0.0005727700000000, -0.0000521300000000, -0.0012924400000000 ]  - [   0.0004376100000000,  0.0002149600000000, -0.0009941400000000 ]  - [   0.0003061400000000, -0.0000580500000000, -0.0004685300000000 ]  - [  -0.0064338600000000,  0.0027092100000000,  0.0003544800000000 ]  - [  -0.0016778300000000, -0.0000524800000000,  0.0000555600000000 ]  - [  -0.0029037000000000, -0.0003935000000000,  0.0002390200000000 ]  - [  -0.0019385700000000,  0.0005696200000000,  0.0004033700000000 ]  - [   0.0360640100000000,  0.0323072600000000,  0.0125841700000000 ]  - [   0.0007928000000000,  0.0001597200000000,  0.0001377800000000 ]  - [   0.0002895700000000,  0.0000222200000000,  0.0007083400000000 ]  - [   0.0010133300000000,  0.0001429300000000,  0.0002440100000000 ]  - [   0.0120781900000000, -0.0054774400000000,  0.0030004700000000 ]  - [   0.0014648500000000,  0.0004844700000000, -0.0001514900000000 ]  - [   0.0017594500000000, -0.0006857000000000,  0.0002255000000000 ]  - [   0.0013600600000000,  0.0003850400000000, -0.0002607700000000 ]  - [  -0.0001070800000000, -0.0001075600000000, -0.0000879300000000 ]  - [  -0.0006823300000000,  0.0000070500000000, -0.0000968600000000 ]  - [   0.0023122700000000,  0.0001796000000000, -0.0004139300000000 ]  - [  -0.0006101800000000,  0.0003734700000000, -0.0003435200000000 ]  - [  -0.0010339900000000, -0.0005379600000000, -0.0004533400000000 ]  - [  -0.0000644700000000,  0.0005225300000000, -0.0001750600000000 ]  - [  -0.0044440600000000, -0.0038460400000000,  0.0030254800000000 ]  - [  -0.0003409500000000, -0.0003561200000000,  0.0008212200000000 ]  - [  -0.0109425900000000, -0.0000816400000000,  0.0020131600000000 ]  - [  -0.0010414400000000, -0.0006237700000000,  0.0003217700000000 ]  - [  -0.0022125300000000,  0.0004000100000000, -0.0025018200000000 ]  - [  -0.0009614700000000, -0.0004198300000000,  0.0004168900000000 ]  - [   0.0747976300000000,  0.0745216600000000,  0.0433512600000000 ]  - [   0.0001567300000000, -0.0008749700000000, -0.0001178300000000 ]  - [   0.0009137600000000, -0.0000880300000000, -0.0036256100000000 ]  - [  -0.0001593000000000, -0.0004077600000000, -0.0006690300000000 ]  - [   0.0057249200000000,  0.0031730700000000,  0.0030434800000000 ]  - [   0.0015176000000000, -0.0002982500000000,  0.0007446100000000 ]  - [   0.0025604900000000,  0.0030649800000000, -0.0021348900000000 ]  - [   0.0014788400000000, -0.0023223500000000, -0.0014485800000000 ]  - [   0.0292125900000000,  0.0088295800000000,  0.0416957900000000 ]  - [   0.0001821300000000, -0.0004425200000000,  0.0000729200000000 ]  - [   0.0023569600000000,  0.0017096500000000,  0.0023161000000000 ]  - [   0.0003000600000000, -0.0006427800000000, -0.0001344600000000 ]  - [  -0.0095067800000000,  0.0068813000000000, -0.0008062700000000 ]  - [  -0.0003725400000000, -0.0010023100000000,  0.0001467000000000 ]  - [  -0.0007091300000000, -0.0001409400000000, -0.0002223900000000 ]  - [  -0.0003842300000000, -0.0005618900000000, -0.0001140300000000 ]  - [   0.0016705200000000,  0.0038470100000000,  0.0000341200000000 ]  - [   0.0008716800000000, -0.0024416000000000, -0.0009375400000000 ]  - [   0.0008809000000000, -0.0007293100000000, -0.0010639100000000 ]  - [   0.0010059500000000, -0.0006329900000000,  0.0006449200000000 ]  - [  -0.0063859600000000, -0.0078585300000000,  0.0002248000000000 ]  - [  -0.0013926800000000,  0.0004666800000000, -0.0002035700000000 ]  - [  -0.0003066300000000,  0.0004433400000000, -0.0004565800000000 ]  - [  -0.0005010100000000,  0.0000995300000000, -0.0003020900000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.1229380200000000,  0.1166562500000000,  0.0993334100000000 ]  - [   0.0004506600000000, -0.0002739500000000,  0.0000637900000000 ]  - [   0.0004832800000000, -0.0000179600000000, -0.0007771400000000 ]  - [   0.0003685700000000, -0.0002328300000000, -0.0001300800000000 ]  - [  -0.0003904100000000,  0.0009776600000000,  0.0014035200000000 ]  - [  -0.0003241300000000, -0.0003845000000000,  0.0003340100000000 ]  - [  -0.0003844100000000,  0.0026622200000000, -0.0024733700000000 ]  - [  -0.0003232400000000, -0.0008313900000000,  0.0000552300000000 ]  - [  -0.0006755300000000, -0.0001857600000000, -0.0005309200000000 ]  - [  -0.0006791000000000,  0.0009036400000000, -0.0007408900000000 ]  - [  -0.0001923500000000, -0.0016969300000000,  0.0012481400000000 ]  - [  -0.0001964100000000, -0.0001350500000000,  0.0002534700000000 ]  - [  -0.0040738100000000,  0.0019808800000000,  0.0033811100000000 ]  - [  -0.0000974600000000, -0.0003005200000000, -0.0000016100000000 ]  - [   0.0001755800000000, -0.0001949600000000, -0.0008085800000000 ]  - [   0.0001409300000000, -0.0001512500000000, -0.0000365700000000 ]  - [  -0.0002715500000000, -0.0002057200000000,  0.0001357700000000 ]  - [  -0.0004167400000000, -0.0000284300000000, -0.0001451500000000 ]  - [  -0.0065428700000000, -0.0043787700000000,  0.0054483300000000 ]  - [  -0.0004745300000000, -0.0002571700000000, -0.0000513900000000 ]  - [  -0.0026680800000000, -0.0005824800000000,  0.0016246300000000 ]  - [   0.0000766600000000, -0.0003932800000000,  0.0001926800000000 ]  - [   0.0001979000000000,  0.0006415800000000, -0.0009368500000000 ]  - [   0.0001418000000000, -0.0002295200000000,  0.0000300100000000 ]  - [   0.0106695600000000,  0.0027503900000000,  0.0011797300000000 ]  - [   0.0009548600000000, -0.0007938400000000,  0.0005228400000000 ]  - [   0.0000057300000000,  0.0007669000000000, -0.0016409900000000 ]  - [   0.0005115900000000, -0.0002108400000000, -0.0000256500000000 ]  - [   0.0008144800000000,  0.0002796900000000,  0.0002025400000000 ]  - [  -0.0002367200000000, -0.0000278700000000,  0.0004380500000000 ]  - [  -0.0002414600000000,  0.0007966800000000, -0.0000456700000000 ]  - [   0.0008272900000000, -0.0027463200000000, -0.0025277500000000 ]  - [  -0.0008599100000000,  0.0033068600000000,  0.0022776000000000 ]  - [   0.0008678600000000, -0.0010220900000000,  0.0018228800000000 ]  - [   0.0004271400000000,  0.0006851100000000,  0.0000931400000000 ]  - [   0.0002268000000000, -0.0005836600000000,  0.0000118100000000 ]  - [   0.0026396500000000,  0.0023514200000000, -0.0029960400000000 ]  - [  -0.0002036400000000, -0.0003078000000000,  0.0006545500000000 ]  - [   0.0102510700000000, -0.0022605500000000,  0.0001670800000000 ]  - [  -0.0002316000000000, -0.0003529200000000,  0.0009874700000000 ]  - [  -0.0021004600000000,  0.0000388200000000, -0.0016025500000000 ]  - [  -0.0005243000000000, -0.0002220200000000, -0.0009836300000000 ]  - [  -0.0037312000000000,  0.0007931900000000, -0.0037327600000000 ]  - [  -0.0005682400000000, -0.0002468700000000, -0.0009142700000000 ]  - [  -0.0027816200000000, -0.0049005300000000,  0.0011319300000000 ]  - [   0.0001891600000000,  0.0000602100000000, -0.0004778000000000 ]  - [   0.0003300800000000, -0.0002160800000000, -0.0007734900000000 ]  - [   0.0004595800000000,  0.0000609000000000, -0.0012929000000000 ]  - 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