# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/56330027-6823-4474-9387-f606539c479b/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 NdPO4 / P2_1/c (14) / materials id 3584](https://mdr.nims.go.jp/datasets/19e0ba6d-d4a8-4ce0-9550-ff58e8e88a71)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.376765500000000,     0.000000000000000,    -0.013598940000000 ] # a  - [     0.000000000000000,     6.951636270000000,     0.000000000000000 ] # b  - [    -4.757886760000000,     0.000000000000000,     6.559114460000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.589649210000000,  0.287552780000000,  0.376619790000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.410350790000000,  0.787552780000000,  0.123380210000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.410350790000000,  0.712447220000000,  0.623380210000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.589649210000000,  0.212447220000000,  0.876619790000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.337770090000000,  0.395709900000000,  0.026392250000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.662229910000000,  0.895709900000000,  0.473607750000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.662229910000000,  0.604290100000000,  0.973607750000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.337770090000000,  0.104290100000000,  0.526392250000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.189673860000000,  0.003372730000000,  0.750832750000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.810326140000000,  0.503372730000000,  0.749167250000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.810326140000000,  0.996627270000000,  0.249167250000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.189673860000000,  0.496627270000000,  0.250832750000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.115406800000000,  0.333508270000000,  0.617661240000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.884593200000000,  0.833508270000000,  0.882338760000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.884593200000000,  0.666491730000000,  0.382338760000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.115406800000000,  0.166491730000000,  0.117661240000000 ]    mass: 15.999400  - symbol: P  # 17    coordinates: [  0.309769650000000,  0.337916410000000,  0.197043020000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.690230350000000,  0.837916410000000,  0.302956980000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.690230350000000,  0.662083590000000,  0.802956980000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.309769650000000,  0.162083590000000,  0.697043020000000 ]    mass: 30.973762  - symbol: Nd # 21    coordinates: [  0.817299150000000,  0.342999740000000,  0.217714650000000 ]    mass: 144.242000  - symbol: Nd # 22    coordinates: [  0.182700850000000,  0.842999740000000,  0.282285350000000 ]    mass: 144.242000  - symbol: Nd # 23    coordinates: [  0.182700850000000,  0.657000260000000,  0.782285350000000 ]    mass: 144.242000  - symbol: Nd # 24    coordinates: [  0.817299150000000,  0.157000260000000,  0.717714650000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.157062281316575,     0.000000000000000,     0.113930707160052 ] # a*  - [     0.000000000000000,     0.143851024587626,     0.000000000000000 ] # b*  - [     0.000325635503529,     0.000000000000000,     0.152695816326832 ] # c*unit_cell:  lattice:  - [     6.376765500000000,     0.000000000000000,    -0.013598940000000 ] # a  - [     0.000000000000000,     6.951636270000000,     0.000000000000000 ] # b  - [    -4.757886760000000,     0.000000000000000,     6.559114460000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.589649210000000,  0.287552780000000,  0.376619790000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.410350790000000,  0.787552780000000,  0.123380210000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.410350790000000,  0.712447220000000,  0.623380210000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.589649210000000,  0.212447220000000,  0.876619790000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.337770090000000,  0.395709900000000,  0.026392250000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.662229910000000,  0.895709900000000,  0.473607750000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.662229910000000,  0.604290100000000,  0.973607750000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.337770090000000,  0.104290100000000,  0.526392250000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.189673860000000,  0.003372730000000,  0.750832750000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.810326140000000,  0.503372730000000,  0.749167250000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.810326140000000,  0.996627270000000,  0.249167250000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.189673860000000,  0.496627270000000,  0.250832750000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.115406800000000,  0.333508270000000,  0.617661240000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.884593200000000,  0.833508270000000,  0.882338760000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.884593200000000,  0.666491730000000,  0.382338760000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.115406800000000,  0.166491730000000,  0.117661240000000 ]    mass: 15.999400    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.309769650000000,  0.337916410000000,  0.197043020000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.690230350000000,  0.837916410000000,  0.302956980000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.690230350000000,  0.662083590000000,  0.802956980000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.309769650000000,  0.162083590000000,  0.697043020000000 ]    mass: 30.973762    reduced_to: 20  - symbol: Nd # 21    coordinates: [  0.817299150000000,  0.342999740000000,  0.217714650000000 ]    mass: 144.242000    reduced_to: 21  - symbol: Nd # 22    coordinates: [  0.182700850000000,  0.842999740000000,  0.282285350000000 ]    mass: 144.242000    reduced_to: 22  - symbol: Nd # 23    coordinates: [  0.182700850000000,  0.657000260000000,  0.782285350000000 ]    mass: 144.242000    reduced_to: 23  - symbol: Nd # 24    coordinates: [  0.817299150000000,  0.157000260000000,  0.717714650000000 ]    mass: 144.242000    reduced_to: 24supercell:  lattice:  - [    12.753531000000001,     0.000000000000000,    -0.027197880000000 ] # a  - [     0.000000000000000,    13.903272540000000,     0.000000000000000 ] # b  - [    -4.757886760000000,     0.000000000000000,     6.559114460000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.294824605000000,  0.143776390000000,  0.376619790000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.794824605000000,  0.143776390000000,  0.376619790000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.294824605000000,  0.643776390000000,  0.376619790000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.794824605000000,  0.643776390000000,  0.376619790000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.205175395000000,  0.393776390000000,  0.123380210000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.705175395000000,  0.393776390000000,  0.123380210000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.205175395000000,  0.893776390000000,  0.123380210000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.705175395000000,  0.893776390000000,  0.123380210000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.205175395000000,  0.356223610000000,  0.623380210000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.705175395000000,  0.356223610000000,  0.623380210000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.205175395000000,  0.856223610000000,  0.623380210000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.705175395000000,  0.856223610000000,  0.623380210000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.294824605000000,  0.106223610000000,  0.876619790000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.794824605000000,  0.106223610000000,  0.876619790000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.294824605000000,  0.606223610000000,  0.876619790000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.794824605000000,  0.606223610000000,  0.876619790000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.168885045000000,  0.197854950000000,  0.026392250000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.668885045000000,  0.197854950000000,  0.026392250000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.168885045000000,  0.697854950000000,  0.026392250000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.668885045000000,  0.697854950000000,  0.026392250000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.331114955000000,  0.447854950000000,  0.473607750000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.831114955000000,  0.447854950000000,  0.473607750000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.331114955000000,  0.947854950000000,  0.473607750000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.831114955000000,  0.947854950000000,  0.473607750000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.331114955000000,  0.302145050000000,  0.973607750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.831114955000000,  0.302145050000000,  0.973607750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.331114955000000,  0.802145050000000,  0.973607750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.831114955000000,  0.802145050000000,  0.973607750000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.168885045000000,  0.052145050000000,  0.526392250000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.668885045000000,  0.052145050000000,  0.526392250000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.168885045000000,  0.552145050000000,  0.526392250000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.668885045000000,  0.552145050000000,  0.526392250000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.094836930000000,  0.001686365000000,  0.750832750000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.594836930000000,  0.001686365000000,  0.750832750000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.094836930000000,  0.501686365000000,  0.750832750000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.594836930000000,  0.501686365000000,  0.750832750000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.405163070000000,  0.251686365000000,  0.749167250000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.905163070000000,  0.251686365000000,  0.749167250000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.405163070000000,  0.751686365000000,  0.749167250000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.905163070000000,  0.751686365000000,  0.749167250000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.405163070000000,  0.498313635000000,  0.249167250000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.905163070000000,  0.498313635000000,  0.249167250000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.405163070000000,  0.998313635000000,  0.249167250000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.905163070000000,  0.998313635000000,  0.249167250000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.094836930000000,  0.248313635000000,  0.250832750000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.594836930000000,  0.248313635000000,  0.250832750000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.094836930000000,  0.748313635000000,  0.250832750000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.594836930000000,  0.748313635000000,  0.250832750000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.057703400000000,  0.166754135000000,  0.617661240000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.557703400000000,  0.166754135000000,  0.617661240000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.057703400000000,  0.666754135000000,  0.617661240000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.557703400000000,  0.666754135000000,  0.617661240000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.442296600000000,  0.416754135000000,  0.882338760000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.942296600000000,  0.416754135000000,  0.882338760000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.442296600000000,  0.916754135000000,  0.882338760000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.942296600000000,  0.916754135000000,  0.882338760000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.442296600000000,  0.333245865000000,  0.382338760000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.942296600000000,  0.333245865000000,  0.382338760000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.442296600000000,  0.833245865000000,  0.382338760000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.942296600000000,  0.833245865000000,  0.382338760000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.057703400000000,  0.083245865000000,  0.117661240000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.557703400000000,  0.083245865000000,  0.117661240000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.057703400000000,  0.583245865000000,  0.117661240000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.557703400000000,  0.583245865000000,  0.117661240000000 ]    mass: 15.999400    reduced_to: 61  - symbol: P  # 65    coordinates: [  0.154884825000000,  0.168958205000000,  0.197043020000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 66    coordinates: [  0.654884825000000,  0.168958205000000,  0.197043020000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 67    coordinates: [  0.154884825000000,  0.668958205000000,  0.197043020000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 68    coordinates: [  0.654884825000000,  0.668958205000000,  0.197043020000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 69    coordinates: [  0.345115175000000,  0.418958205000000,  0.302956980000000 ]    mass: 30.973762    reduced_to: 69  - symbol: P  # 70    coordinates: [  0.845115175000000,  0.418958205000000,  0.302956980000000 ]    mass: 30.973762    reduced_to: 69  - symbol: P  # 71    coordinates: [  0.345115175000000,  0.918958205000000,  0.302956980000000 ]    mass: 30.973762    reduced_to: 69  - 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symbol: P  # 80    coordinates: [  0.654884825000000,  0.581041795000000,  0.697043020000000 ]    mass: 30.973762    reduced_to: 77  - symbol: Nd # 81    coordinates: [  0.408649575000000,  0.171499870000000,  0.217714650000000 ]    mass: 144.242000    reduced_to: 81  - symbol: Nd # 82    coordinates: [  0.908649575000000,  0.171499870000000,  0.217714650000000 ]    mass: 144.242000    reduced_to: 81  - symbol: Nd # 83    coordinates: [  0.408649575000000,  0.671499870000000,  0.217714650000000 ]    mass: 144.242000    reduced_to: 81  - symbol: Nd # 84    coordinates: [  0.908649575000000,  0.671499870000000,  0.217714650000000 ]    mass: 144.242000    reduced_to: 81  - symbol: Nd # 85    coordinates: [  0.091350425000000,  0.421499870000000,  0.282285350000000 ]    mass: 144.242000    reduced_to: 85  - symbol: Nd # 86    coordinates: [  0.591350425000000,  0.421499870000000,  0.282285350000000 ]    mass: 144.242000    reduced_to: 85  - symbol: Nd # 87    coordinates: [  0.091350425000000,  0.921499870000000,  0.282285350000000 ]    mass: 144.242000    reduced_to: 85  - symbol: Nd # 88    coordinates: [  0.591350425000000,  0.921499870000000,  0.282285350000000 ]    mass: 144.242000    reduced_to: 85  - symbol: Nd # 89    coordinates: [  0.091350425000000,  0.328500130000000,  0.782285350000000 ]    mass: 144.242000    reduced_to: 89  - symbol: Nd # 90    coordinates: [  0.591350425000000,  0.328500130000000,  0.782285350000000 ]    mass: 144.242000    reduced_to: 89  - symbol: Nd # 91    coordinates: [  0.091350425000000,  0.828500130000000,  0.782285350000000 ]    mass: 144.242000    reduced_to: 89  - symbol: Nd # 92    coordinates: [  0.591350425000000,  0.828500130000000,  0.782285350000000 ]    mass: 144.242000    reduced_to: 89  - symbol: Nd # 93    coordinates: [  0.408649575000000,  0.078500130000000,  0.717714650000000 ]    mass: 144.242000    reduced_to: 93  - symbol: Nd # 94    coordinates: [  0.908649575000000,  0.078500130000000,  0.717714650000000 ]    mass: 144.242000    reduced_to: 93  - symbol: Nd # 95    coordinates: [  0.408649575000000,  0.578500130000000,  0.717714650000000 ]    mass: 144.242000    reduced_to: 93  - symbol: Nd # 96    coordinates: [  0.908649575000000,  0.578500130000000,  0.717714650000000 ]    mass: 144.242000    reduced_to: 93born_effective_charge:- # 1 (O)  - [ -2.104532680000000,  0.060744770000000, -0.264284180000000 ]  - [  0.081839640000000, -1.215657550000000,  0.527659660000000 ]  - [ -0.297528610000000,  0.487474880000000, -2.323519430000000 ]- # 2 (O)  - [ -2.104532680000000, -0.060744770000000, -0.264284180000000 ]  - [ -0.081839640000000, -1.215657550000000, -0.527659660000000 ]  - [ -0.297528610000000, -0.487474880000000, -2.323519430000000 ]- # 3 (O)  - [ -2.104532680000000,  0.060744770000000, -0.264284180000000 ]  - [  0.081839640000000, -1.215657550000000,  0.527659660000000 ]  - [ -0.297528610000000,  0.487474880000000, -2.323519430000000 ]- # 4 (O)  - [ -2.104532680000000, -0.060744770000000, -0.264284180000000 ]  - [ -0.081839640000000, -1.215657550000000, -0.527659660000000 ]  - [ -0.297528610000000, -0.487474880000000, -2.323519430000000 ]- # 5 (O)  - [ -2.157079860000000, -0.237253290000000,  0.313619330000000 ]  - [ -0.230899660000000, -1.508159450000000,  0.547400800000000 ]  - [  0.342974580000000,  0.443529080000000, -2.096185920000000 ]- # 6 (O)  - [ -2.157079860000000,  0.237253290000000,  0.313619330000000 ]  - [  0.230899660000000, -1.508159450000000, -0.547400800000000 ]  - [  0.342974580000000, -0.443529080000000, -2.096185920000000 ]- # 7 (O)  - [ -2.157079860000000, -0.237253290000000,  0.313619330000000 ]  - [ -0.230899660000000, -1.508159450000000,  0.547400800000000 ]  - [  0.342974580000000,  0.443529080000000, -2.096185920000000 ]- # 8 (O)  - [ -2.157079860000000,  0.237253290000000,  0.313619330000000 ]  - [  0.230899660000000, -1.508159450000000, -0.547400800000000 ]  - [  0.342974580000000, -0.443529080000000, -2.096185920000000 ]- # 9 (O)  - [ -2.252954830000000, -0.414735900000000,  0.142925100000000 ]  - [ -0.425131080000000, -2.436104460000000,  0.225591780000000 ]  - [  0.103323350000000,  0.296856090000000, -1.092109370000000 ]- # 10 (O)  - [ -2.252954830000000,  0.414735900000000,  0.142925100000000 ]  - [  0.425131080000000, -2.436104460000000, -0.225591780000000 ]  - [  0.103323350000000, -0.296856090000000, -1.092109370000000 ]- # 11 (O)  - [ -2.252954830000000, -0.414735900000000,  0.142925100000000 ]  - [ -0.425131080000000, -2.436104460000000,  0.225591780000000 ]  - [  0.103323350000000,  0.296856090000000, -1.092109370000000 ]- # 12 (O)  - [ -2.252954830000000,  0.414735900000000,  0.142925100000000 ]  - [  0.425131080000000, -2.436104460000000, -0.225591780000000 ]  - [  0.103323350000000, -0.296856090000000, -1.092109370000000 ]- # 13 (O)  - [ -1.798172730000000,  0.418724680000000, -0.113310820000000 ]  - [  0.460643870000000, -2.246079820000000,  0.132229010000000 ]  - [ -0.106076470000000,  0.078191250000000, -1.781679060000000 ]- # 14 (O)  - [ -1.798172730000001, -0.418724680000000, -0.113310820000000 ]  - [ -0.460643870000000, -2.246079820000000, -0.132229010000000 ]  - [ -0.106076470000000, -0.078191250000000, -1.781679060000001 ]- # 15 (O)  - [ -1.798172730000001,  0.418724680000000, -0.113310820000000 ]  - [  0.460643870000000, -2.246079820000000,  0.132229010000000 ]  - [ -0.106076470000000,  0.078191250000000, -1.781679060000001 ]- # 16 (O)  - [ -1.798172730000001, -0.418724680000000, -0.113310820000000 ]  - [ -0.460643870000000, -2.246079820000000, -0.132229010000000 ]  - [ -0.106076470000000, -0.078191250000000, -1.781679060000001 ]- # 17 (P)  - [  4.107345670000000, -0.042934220000000,  0.000351610000000 ]  - [  0.002995290000000,  3.299936760000000, -0.062392150000000 ]  - [  0.048990750000000, -0.021063920000000,  3.221558400000001 ]- # 18 (P)  - [  4.107345670000000,  0.042934220000000,  0.000351610000000 ]  - [ -0.002995290000000,  3.299936760000000,  0.062392150000000 ]  - [  0.048990750000000,  0.021063920000000,  3.221558400000001 ]- # 19 (P)  - [  4.107345670000000, -0.042934220000000,  0.000351610000000 ]  - [  0.002995290000000,  3.299936760000000, -0.062392150000000 ]  - [  0.048990750000000, -0.021063920000000,  3.221558400000001 ]- # 20 (P)  - [  4.107345670000000,  0.042934220000000,  0.000351610000000 ]  - [ -0.002995290000000,  3.299936760000000,  0.062392150000000 ]  - [  0.048990750000000,  0.021063920000000,  3.221558400000001 ]- # 21 (Nd)  - [  4.205394430000000,  0.164323210000000, -0.079301040000000 ]  - [  0.063001630000000,  4.106064520000000, -0.091411830000000 ]  - [ -0.091683580000000, -0.176952590000000,  4.071935390000000 ]- # 22 (Nd)  - [  4.205394430000000, -0.164323210000000, -0.079301040000000 ]  - [ -0.063001630000000,  4.106064520000000,  0.091411830000000 ]  - [ -0.091683580000000,  0.176952590000000,  4.071935390000000 ]- # 23 (Nd)  - [  4.205394430000000,  0.164323210000000, -0.079301040000000 ]  - [  0.063001630000000,  4.106064520000000, -0.091411830000000 ]  - [ -0.091683580000000, -0.176952590000000,  4.071935390000000 ]- # 24 (Nd)  - [  4.205394430000000, -0.164323210000000, -0.079301040000000 ]  - [ -0.063001630000000,  4.106064520000000,  0.091411830000000 ]  - [ -0.091683580000000,  0.176952590000000,  4.071935390000000 ]dielectric_constant:  - [  3.758767610000000,  0.000000000000000, -0.018833420000000 ]  - [  0.000000000000000,  3.467114040000000,  0.000000000000000 ]  - [ -0.018837040000000,  0.000000000000000,  3.477054730000000 ]displacements:- atom:    1  displacement:    [   0.0099999772606658,  0.0000000000000000, -0.0000213257161125 ]  forces:  - [  -0.2029645300000000,  0.0421876600000000, -0.1388834400000000 ]  - [   0.0027642400000000, -0.0004964600000000,  0.0018601100000000 ]  - [  -0.0007396200000000,  0.0002991400000000, -0.0001988200000000 ]  - [   0.0000932800000000,  0.0001699100000000,  0.0003437700000000 ]  - [  -0.0020814200000000, -0.0000118700000000, -0.0008639300000000 ]  - [   0.0014073500000000,  0.0005791300000000,  0.0006432700000000 ]  - [  -0.0020849700000000, -0.0001552900000000, -0.0012470200000000 ]  - [   0.0014069300000000,  0.0004229400000000,  0.0005886000000000 ]  - [  -0.0003585200000000, -0.0002754200000000, -0.0030550500000000 ]  - [   0.0013990900000000, -0.0003361700000000,  0.0016913500000000 ]  - [  -0.0005092100000000,  0.0003146000000000, -0.0011750000000000 ]  - [   0.0010291500000000, -0.0005350800000000,  0.0007795700000000 ]  - [  -0.0023630500000000, -0.0020300300000000, -0.0062289500000000 ]  - [   0.0040729700000000, -0.0005239000000000,  0.0044563600000000 ]  - [  -0.0005122900000000, -0.0004001600000000, -0.0004859000000000 ]  - [   0.0000807600000000, -0.0002318000000000,  0.0004239500000000 ]  - [  -0.0115205000000000,  0.0020304100000000, -0.0076280200000000 ]  - [   0.0028645400000000, -0.0002525900000000, -0.0001757200000000 ]  - [   0.0000149900000000, -0.0004477200000000, -0.0009696600000000 ]  - [   0.0006763400000000, -0.0004598300000000, -0.0006689600000000 ]  - [  -0.0022280600000000,  0.0001936000000000,  0.0006469700000000 ]  - [   0.0004383900000000, -0.0006131400000000,  0.0010844400000000 ]  - [  -0.0037824200000000, -0.0020431400000000,  0.0007054500000000 ]  - [   0.0005620400000000,  0.0001120200000000,  0.0014114400000000 ]  - [  -0.0007477700000000,  0.0032748200000000, -0.0028186800000000 ]  - [   0.0019404300000000, -0.0005731500000000,  0.0036285500000000 ]  - [  -0.0007624500000000,  0.0001137400000000,  0.0002397100000000 ]  - [   0.0001242200000000,  0.0005499100000000,  0.0011733700000000 ]  - [   0.0077267500000000,  0.0043433000000000, -0.0088955300000000 ]  - [   0.0028245800000000, -0.0005902500000000,  0.0005393700000000 ]  - [   0.0004318600000000, -0.0002632600000000, -0.0017406900000000 ]  - [   0.0006656000000000,  0.0005383700000000, -0.0005108700000000 ]  - [   0.0022844900000000,  0.0019283300000000, -0.0001480200000000 ]  - [   0.0021545000000000, -0.0000460600000000,  0.0025792000000000 ]  - [   0.0014682600000000,  0.0013375000000000,  0.0012613500000000 ]  - [   0.0017487200000000,  0.0018933200000000,  0.0014814500000000 ]  - [  -0.0030438300000000,  0.0018116700000000, -0.0028037000000000 ]  - [  -0.0015296100000000,  0.0009113500000000, -0.0003665000000000 ]  - [  -0.0018117600000000,  0.0011889700000000, -0.0015557800000000 ]  - [  -0.0013709000000000,  0.0018902700000000, -0.0011453600000000 ]  - [  -0.0020624700000000, -0.0001157300000000, -0.0019867800000000 ]  - [  -0.0007583900000000, -0.0019411800000000, -0.0012379700000000 ]  - [   0.0010579700000000, -0.0103021900000000, -0.0025384300000000 ]  - [   0.0000086600000000,  0.0000323100000000, -0.0014587500000000 ]  - [   0.0226374000000000, -0.0224843400000000,  0.0181995000000000 ]  - [   0.0079543100000000,  0.0003207300000000,  0.0023479300000000 ]  - [   0.0011660600000000, -0.0009373800000000,  0.0013903800000000 ]  - [   0.0018298700000000, -0.0019310700000000,  0.0013682100000000 ]  - [   0.0018229600000000, -0.0012487700000000, -0.0041593300000000 ]  - [   0.0112203000000000, -0.0021863000000000,  0.0072235500000000 ]  - [   0.0014022700000000, -0.0009538100000000, -0.0027106200000000 ]  - [   0.0015280700000000, -0.0010639000000000, -0.0025104000000000 ]  - [  -0.0013143400000000, -0.0004738400000000,  0.0020527800000000 ]  - [  -0.0012578700000000, -0.0015874600000000,  0.0035846000000000 ]  - [  -0.0017763500000000, -0.0020712700000000,  0.0022526100000000 ]  - [  -0.0007740400000000,  0.0006312500000000,  0.0035429900000000 ]  - [  -0.0013693100000000,  0.0072094000000000,  0.0027910800000000 ]  - [   0.0000951300000000, -0.0003577700000000,  0.0023536000000000 ]  - [  -0.0019275800000000, -0.0007467800000000,  0.0031905700000000 ]  - [  -0.0009284600000000,  0.0013788600000000,  0.0025724900000000 ]  - [   0.0137219400000000,  0.0064702100000000,  0.0198584600000000 ]  - [   0.0049499700000000,  0.0001626600000000, -0.0024216000000000 ]  - [   0.0010271600000000,  0.0002820800000000, -0.0023873800000000 ]  - [   0.0015911000000000,  0.0011092900000000, -0.0026608200000000 ]  - [   0.1430118400000000, -0.0348099000000000,  0.1145581000000000 ]  - [  -0.0086185100000000,  0.0012164000000000, -0.0003388100000000 ]  - [  -0.0011747800000000,  0.0000775100000000,  0.0010020400000000 ]  - [  -0.0029730100000000,  0.0000540300000000,  0.0003369400000000 ]  - [   0.0070196200000000, -0.0037851400000000,  0.0018192400000000 ]  - [   0.0000691300000000,  0.0007801600000000, -0.0016215200000000 ]  - [   0.0078556700000000,  0.0061522300000000, -0.0007225200000000 ]  - [   0.0001596500000000, -0.0013456900000000, -0.0011187000000000 ]  - [   0.0022028700000000, -0.0010340500000000,  0.0036612600000000 ]  - [   0.0009217100000000,  0.0013696700000000, -0.0043678000000000 ]  - [   0.0036642500000000,  0.0006131300000000,  0.0007173200000000 ]  - [   0.0006951500000000, -0.0007900700000000, -0.0017371500000000 ]  - [  -0.0027441900000000,  0.0029010500000000,  0.0090855600000000 ]  - [  -0.0082164200000000,  0.0054183700000000, -0.0045239600000000 ]  - [  -0.0022094100000000,  0.0003329300000000,  0.0013593500000000 ]  - [  -0.0028678500000000, -0.0000578600000000,  0.0001491700000000 ]  - [   0.0137767900000000, -0.0001231300000000, -0.0050526100000000 ]  - [  -0.0092003900000000, -0.0005049600000000, -0.0020955800000000 ]  - [   0.0024564200000000,  0.0012745400000000, -0.0011614000000000 ]  - [   0.0017852500000000,  0.0011461600000000, -0.0017817000000000 ]  - [  -0.0017586600000000,  0.0090209400000000,  0.0032897300000000 ]  - [  -0.0037258500000000, -0.0011491600000000,  0.0010836700000000 ]  - [  -0.0013193000000000, -0.0060371700000000,  0.0032731900000000 ]  - [  -0.0049035100000000,  0.0032343300000000,  0.0008420600000000 ]  - [  -0.0007624500000000, -0.0003949300000000,  0.0024493300000000 ]  - [  -0.0034232100000000, -0.0037270100000000, -0.0014551800000000 ]  - [  -0.0017286400000000, -0.0017146500000000,  0.0021780300000000 ]  - [  -0.0026691600000000, -0.0001009700000000,  0.0007582500000000 ]  - [   0.0095357600000000,  0.0000870400000000, -0.0017251400000000 ]  - [   0.0009037200000000, -0.0012085500000000, -0.0082788200000000 ]  - [   0.0026625200000000, -0.0011954500000000, -0.0012620300000000 ]  - [   0.0019620400000000, -0.0007004500000000, -0.0019496700000000 ]- atom:    1  displacement:    [  -0.0099999772606658,  0.0000000000000000,  0.0000213257161125 ]  forces:  - [   0.2044737600000000, -0.0438946700000000,  0.1463835500000000 ]  - [  -0.0032612200000000,  0.0010441400000000, -0.0017242400000000 ]  - [   0.0002302400000000,  0.0002540000000000,  0.0003300100000000 ]  - [  -0.0006034500000000,  0.0003834600000000, -0.0002144900000000 ]  - [   0.0025878200000000,  0.0005540400000000,  0.0007237500000000 ]  - [  -0.0008933700000000, -0.0000249000000000, -0.0007735800000000 ]  - [   0.0025879100000000,  0.0007099000000000,  0.0011281300000000 ]  - [  -0.0008946900000000,  0.0001279500000000, -0.0007210400000000 ]  - [   0.0008727100000000, -0.0002816100000000,  0.0029203100000000 ]  - [  -0.0008851300000000, -0.0002164800000000, -0.0018167300000000 ]  - [   0.0010218000000000, -0.0008652600000000,  0.0010411000000000 ]  - [  -0.0005192700000000, -0.0000184500000000, -0.0009072400000000 ]  - [   0.0018430500000000,  0.0014700500000000,  0.0063146000000000 ]  - [  -0.0045715800000000, -0.0000321000000000, -0.0043131800000000 ]  - [   0.0000010700000000, -0.0001523000000000,  0.0006151400000000 ]  - [  -0.0005910300000000, -0.0003199500000000, -0.0002945500000000 ]  - [   0.0123632900000000, -0.0028870100000000,  0.0062972100000000 ]  - [  -0.0020185700000000, -0.0004841000000000, -0.0015159600000000 ]  - [   0.0008224300000000, -0.0002877900000000, -0.0007126100000000 ]  - [   0.0001600800000000, -0.0002766300000000, -0.0010126700000000 ]  - [   0.0013849000000000, -0.0009297800000000,  0.0010349900000000 ]  - [  -0.0012720000000000, -0.0001230800000000,  0.0005998400000000 ]  - [   0.0029144700000000,  0.0013813100000000,  0.0009756300000000 ]  - [  -0.0013947300000000, -0.0008509000000000,  0.0002703300000000 ]  - [  -0.0000932400000000, -0.0025085200000000,  0.0044600600000000 ]  - [  -0.0027787500000000,  0.0013102200000000, -0.0019503800000000 ]  - [  -0.0000731100000000,  0.0006236900000000,  0.0014422700000000 ]  - [  -0.0009589900000000,  0.0001882000000000,  0.0005065200000000 ]  - [  -0.0069783300000000, -0.0036844100000000,  0.0072658900000000 ]  - [  -0.0019841500000000,  0.0013220300000000, -0.0022119500000000 ]  - [   0.0004020000000000,  0.0010032900000000,  0.0000652800000000 ]  - [   0.0001711500000000,  0.0002009200000000, -0.0011682100000000 ]  - [   0.0007928300000000,  0.0010617100000000,  0.0028997700000000 ]  - [   0.0009170800000000,  0.0030284000000000,  0.0001689200000000 ]  - [   0.0016183200000000,  0.0016424600000000,  0.0014852700000000 ]  - [   0.0013388200000000,  0.0010966100000000,  0.0012651400000000 ]  - [  -0.0000273800000000,  0.0011360000000000,  0.0000066600000000 ]  - [  -0.0015413900000000,  0.0020704800000000, -0.0023756600000000 ]  - [  -0.0012735600000000,  0.0018021200000000, -0.0011918800000000 ]  - [  -0.0017156900000000,  0.0010979700000000, -0.0016007300000000 ]  - [  -0.0010274900000000, -0.0028630100000000, -0.0007640800000000 ]  - [  -0.0023280800000000, -0.0010452600000000, -0.0015078100000000 ]  - [  -0.0041285900000000,  0.0072095400000000, -0.0002261600000000 ]  - [  -0.0030908800000000, -0.0030214400000000, -0.0012873400000000 ]  - [  -0.0198133300000000,  0.0199241800000000, -0.0157196700000000 ]  - [  -0.0047948100000000, -0.0032839800000000,  0.0004137900000000 ]  - [   0.0019221900000000, -0.0020483100000000,  0.0013566900000000 ]  - [   0.0012589100000000, -0.0010590300000000,  0.0013775400000000 ]  - 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