# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e31aaa02-e904-4e96-8975-7f704c6feba1/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 KNaNdNbO5 / P4/nmm (129) / materials id 558212](https://mdr.nims.go.jp/datasets/9e3a307d-07b1-4cdc-8259-26d7f2a1d8fd)

## 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: "P4/nmm"  number: 129  Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.723328390000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.723328390000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.288390590000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Na # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.758148890000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.241851110000000 ]    mass: 22.989769  - symbol: Nd # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000  - symbol: Nd # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 144.242000  - symbol: Nb # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.258014790000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.741985210000000 ]    mass: 92.906380  - symbol: O  # 9    coordinates: [  0.731819710000000,  0.231819710000000,  0.669277450000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.268180290000000,  0.768180290000000,  0.669277450000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.966565240000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.231819710000000,  0.268180290000000,  0.330722550000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.231819710000000,  0.731819710000000,  0.330722550000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.033434760000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.268180290000000,  0.231819710000000,  0.669277450000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.731819710000000,  0.768180290000000,  0.669277450000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.768180290000000,  0.268180290000000,  0.330722550000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.768180290000000,  0.731819710000000,  0.330722550000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.174723505599860,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.174723505599860,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.120650684730822 ] # c*unit_cell:  lattice:  - [     5.723328390000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.723328390000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.288390590000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.758148890000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.241851110000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nb # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.258014790000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.741985210000000 ]    mass: 92.906380    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.731819710000000,  0.231819710000000,  0.669277450000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.268180290000000,  0.768180290000000,  0.669277450000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.966565240000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.231819710000000,  0.268180290000000,  0.330722550000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.231819710000000,  0.731819710000000,  0.330722550000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.033434760000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.268180290000000,  0.231819710000000,  0.669277450000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.731819710000000,  0.768180290000000,  0.669277450000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.768180290000000,  0.268180290000000,  0.330722550000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.768180290000000,  0.731819710000000,  0.330722550000000 ]    mass: 15.999400    reduced_to: 18supercell:  lattice:  - [    11.446656780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.446656780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.576781180000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 15    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: Na # 17    coordinates: [  0.000000000000000,  0.250000000000000,  0.379074445000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.379074445000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 19    coordinates: [  0.000000000000000,  0.750000000000000,  0.379074445000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.379074445000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.879074445000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 22    coordinates: [  0.500000000000000,  0.250000000000000,  0.879074445000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 23    coordinates: [  0.000000000000000,  0.750000000000000,  0.879074445000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 24    coordinates: [  0.500000000000000,  0.750000000000000,  0.879074445000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.120925555000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.750000000000000,  0.000000000000000,  0.120925555000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 27    coordinates: [  0.250000000000000,  0.500000000000000,  0.120925555000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.120925555000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 29    coordinates: [  0.250000000000000,  0.000000000000000,  0.620925555000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 30    coordinates: [  0.750000000000000,  0.000000000000000,  0.620925555000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 31    coordinates: [  0.250000000000000,  0.500000000000000,  0.620925555000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.620925555000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Nd # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 33  - symbol: Nd # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 33  - symbol: Nd # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 33  - symbol: Nd # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 33  - symbol: Nd # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 33  - symbol: Nd # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 33  - symbol: Nd # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 33  - symbol: Nd # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 33  - symbol: Nd # 41    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 41  - symbol: Nd # 42    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 41  - symbol: Nd # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 41  - symbol: Nd # 44    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 41  - symbol: Nd # 45    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 41  - symbol: Nd # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 41  - symbol: Nd # 47    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 41  - symbol: Nd # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 41  - symbol: Nb # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.129007395000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.129007395000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.129007395000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.129007395000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.629007395000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 54    coordinates: [  0.500000000000000,  0.250000000000000,  0.629007395000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 55    coordinates: [  0.000000000000000,  0.750000000000000,  0.629007395000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 56    coordinates: [  0.500000000000000,  0.750000000000000,  0.629007395000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 57    coordinates: [  0.250000000000000,  0.000000000000000,  0.370992605000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 58    coordinates: [  0.750000000000000,  0.000000000000000,  0.370992605000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 59    coordinates: [  0.250000000000000,  0.500000000000000,  0.370992605000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 60    coordinates: [  0.750000000000000,  0.500000000000000,  0.370992605000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 61    coordinates: [  0.250000000000000,  0.000000000000000,  0.870992605000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 62    coordinates: [  0.750000000000000,  0.000000000000000,  0.870992605000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 63    coordinates: [  0.250000000000000,  0.500000000000000,  0.870992605000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 64    coordinates: [  0.750000000000000,  0.500000000000000,  0.870992605000000 ]    mass: 92.906380    reduced_to: 57  - symbol: O  # 65    coordinates: [  0.365909855000000,  0.115909855000000,  0.334638725000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.865909855000000,  0.115909855000000,  0.334638725000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.365909855000000,  0.615909855000000,  0.334638725000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.865909855000000,  0.615909855000000,  0.334638725000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.365909855000000,  0.115909855000000,  0.834638725000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 70    coordinates: [  0.865909855000000,  0.115909855000000,  0.834638725000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 71    coordinates: [  0.365909855000000,  0.615909855000000,  0.834638725000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 72    coordinates: [  0.865909855000000,  0.615909855000000,  0.834638725000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 73    coordinates: [  0.134090145000000,  0.384090145000000,  0.334638725000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.634090145000000,  0.384090145000000,  0.334638725000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.134090145000000,  0.884090145000000,  0.334638725000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.634090145000000,  0.884090145000000,  0.334638725000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.134090145000000,  0.384090145000000,  0.834638725000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.634090145000000,  0.384090145000000,  0.834638725000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.134090145000000,  0.884090145000000,  0.834638725000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.634090145000000,  0.884090145000000,  0.834638725000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.250000000000000,  0.000000000000000,  0.483282620000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.750000000000000,  0.000000000000000,  0.483282620000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.250000000000000,  0.500000000000000,  0.483282620000000 ]    mass: 15.999400    reduced_to: 81  - 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symbol: O  # 92    coordinates: [  0.615909855000000,  0.634090145000000,  0.165361275000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.115909855000000,  0.134090145000000,  0.665361275000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 94    coordinates: [  0.615909855000000,  0.134090145000000,  0.665361275000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 95    coordinates: [  0.115909855000000,  0.634090145000000,  0.665361275000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 96    coordinates: [  0.615909855000000,  0.634090145000000,  0.665361275000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 97    coordinates: [  0.115909855000000,  0.365909855000000,  0.165361275000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.615909855000000,  0.365909855000000,  0.165361275000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.115909855000000,  0.865909855000000,  0.165361275000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.615909855000000,  0.865909855000000,  0.165361275000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.115909855000000,  0.365909855000000,  0.665361275000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 102    coordinates: [  0.615909855000000,  0.365909855000000,  0.665361275000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 103    coordinates: [  0.115909855000000,  0.865909855000000,  0.665361275000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 104    coordinates: [  0.615909855000000,  0.865909855000000,  0.665361275000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 105    coordinates: [  0.000000000000000,  0.250000000000000,  0.016717380000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 106    coordinates: [  0.500000000000000,  0.250000000000000,  0.016717380000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 107    coordinates: [  0.000000000000000,  0.750000000000000,  0.016717380000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 108    coordinates: [  0.500000000000000,  0.750000000000000,  0.016717380000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 109    coordinates: [  0.000000000000000,  0.250000000000000,  0.516717380000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 110    coordinates: [  0.500000000000000,  0.250000000000000,  0.516717380000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 111    coordinates: [  0.000000000000000,  0.750000000000000,  0.516717380000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 112    coordinates: [  0.500000000000000,  0.750000000000000,  0.516717380000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 113    coordinates: [  0.134090145000000,  0.115909855000000,  0.334638725000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 114    coordinates: [  0.634090145000000,  0.115909855000000,  0.334638725000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 115    coordinates: [  0.134090145000000,  0.615909855000000,  0.334638725000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 116    coordinates: [  0.634090145000000,  0.615909855000000,  0.334638725000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 117    coordinates: [  0.134090145000000,  0.115909855000000,  0.834638725000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 118    coordinates: [  0.634090145000000,  0.115909855000000,  0.834638725000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 119    coordinates: [  0.134090145000000,  0.615909855000000,  0.834638725000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 120    coordinates: [  0.634090145000000,  0.615909855000000,  0.834638725000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 121    coordinates: [  0.365909855000000,  0.384090145000000,  0.334638725000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 122    coordinates: [  0.865909855000000,  0.384090145000000,  0.334638725000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 123    coordinates: [  0.365909855000000,  0.884090145000000,  0.334638725000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 124    coordinates: [  0.865909855000000,  0.884090145000000,  0.334638725000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 125    coordinates: [  0.365909855000000,  0.384090145000000,  0.834638725000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 126    coordinates: [  0.865909855000000,  0.384090145000000,  0.834638725000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 127    coordinates: [  0.365909855000000,  0.884090145000000,  0.834638725000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 128    coordinates: [  0.865909855000000,  0.884090145000000,  0.834638725000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 129    coordinates: [  0.384090145000000,  0.134090145000000,  0.165361275000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 130    coordinates: [  0.884090145000000,  0.134090145000000,  0.165361275000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 131    coordinates: [  0.384090145000000,  0.634090145000000,  0.165361275000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 132    coordinates: [  0.884090145000000,  0.634090145000000,  0.165361275000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 133    coordinates: [  0.384090145000000,  0.134090145000000,  0.665361275000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 134    coordinates: [  0.884090145000000,  0.134090145000000,  0.665361275000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 135    coordinates: [  0.384090145000000,  0.634090145000000,  0.665361275000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 136    coordinates: [  0.884090145000000,  0.634090145000000,  0.665361275000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 137    coordinates: [  0.384090145000000,  0.365909855000000,  0.165361275000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 138    coordinates: [  0.884090145000000,  0.365909855000000,  0.165361275000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 139    coordinates: [  0.384090145000000,  0.865909855000000,  0.165361275000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 140    coordinates: [  0.884090145000000,  0.865909855000000,  0.165361275000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 141    coordinates: [  0.384090145000000,  0.365909855000000,  0.665361275000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 142    coordinates: [  0.884090145000000,  0.365909855000000,  0.665361275000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 143    coordinates: [  0.384090145000000,  0.865909855000000,  0.665361275000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 144    coordinates: [  0.884090145000000,  0.865909855000000,  0.665361275000000 ]    mass: 15.999400    reduced_to: 137born_effective_charge:- # 1 (K)  - [  1.193709890000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.193709890000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.346807950000000 ]- # 2 (K)  - [  1.193709890000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.193709890000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.346807950000000 ]- # 3 (Na)  - [  1.241336620000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.241336620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.213888340000000 ]- # 4 (Na)  - [  1.241336620000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.241336620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.213888340000000 ]- # 5 (Nd)  - [  4.081229720000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.081229720000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.387005930000000 ]- # 6 (Nd)  - [  4.081229720000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.081229720000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.387005930000000 ]- # 7 (Nb)  - [  4.674446840000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.674446840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.123474750000000 ]- # 8 (Nb)  - [  4.674446840000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.674446840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.123474750000000 ]- # 9 (O)  - [ -2.531111780000000, -0.287561430000000,  0.662610610000000 ]  - [ -0.287561430000000, -2.531111780000000,  0.662610610000000 ]  - [  0.317615150000000,  0.317615150000000, -1.469453920000000 ]- # 10 (O)  - [ -2.531111780000000, -0.287561430000000, -0.662610610000000 ]  - [ -0.287561430000000, -2.531111780000000, -0.662610610000000 ]  - [ -0.317615150000000, -0.317615150000000, -1.469453920000000 ]- # 11 (O)  - [ -1.066275940000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.066275940000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.193361280000000 ]- # 12 (O)  - [ -2.531111780000000,  0.287561430000000, -0.662610610000000 ]  - [  0.287561430000000, -2.531111780000000,  0.662610610000000 ]  - [ -0.317615150000000,  0.317615150000000, -1.469453920000000 ]- # 13 (O)  - [ -2.531111780000000, -0.287561430000000, -0.662610610000000 ]  - [ -0.287561430000000, -2.531111780000000, -0.662610610000000 ]  - [ -0.317615150000000, -0.317615150000000, -1.469453920000000 ]- # 14 (O)  - [ -1.066275940000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.066275940000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.193361280000000 ]- # 15 (O)  - [ -2.531111780000000,  0.287561430000000, -0.662610610000000 ]  - [  0.287561430000000, -2.531111780000000,  0.662610610000000 ]  - [ -0.317615150000000,  0.317615150000000, -1.469453920000000 ]- # 16 (O)  - [ -2.531111780000000,  0.287561430000000,  0.662610610000000 ]  - [  0.287561430000000, -2.531111780000000, -0.662610610000000 ]  - [  0.317615150000000, -0.317615150000000, -1.469453920000000 ]- # 17 (O)  - [ -2.531111780000000, -0.287561430000000,  0.662610610000000 ]  - [ -0.287561430000000, -2.531111780000000,  0.662610610000000 ]  - [  0.317615150000000,  0.317615150000000, -1.469453920000000 ]- # 18 (O)  - [ -2.531111780000000,  0.287561430000000,  0.662610610000000 ]  - [  0.287561430000000, -2.531111780000000, -0.662610610000000 ]  - [  0.317615150000000, -0.317615150000000, -1.469453920000000 ]dielectric_constant:  - [  3.750547520000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.750547520000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.458735130000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0221594000000000,  0.0000000000000000,  0.0001004500000000 ]  - [   0.0015163800000000,  0.0000000000000000,  0.0000004300000000 ]  - [  -0.0002571600000000,  0.0000000000000000,  0.0000005600000000 ]  - [   0.0002563600000000,  0.0000000000000000,  0.0000000500000000 ]  - [  -0.0000974400000000,  0.0000000000000000, -0.0000010600000000 ]  - [   0.0000801600000000,  0.0000000000000000, -0.0000008900000000 ]  - [  -0.0000481000000000,  0.0000000000000000, -0.0000010100000000 ]  - [   0.0000511600000000,  0.0000000000000000, -0.0000009600000000 ]  - [   0.0010769800000000,  0.0019115600000000,  0.0001655300000000 ]  - [   0.0010750600000000, -0.0018945700000000, -0.0001645500000000 ]  - [   0.0010769800000000, -0.0019115600000000,  0.0001655300000000 ]  - [   0.0010750600000000,  0.0018945700000000, -0.0001645500000000 ]  - [   0.0000032400000000,  0.0000194500000000, -0.0000098900000000 ]  - [   0.0000030000000000, -0.0000200200000000,  0.0000078300000000 ]  - [   0.0000032400000000, -0.0000194500000000, -0.0000098900000000 ]  - [   0.0000030000000000,  0.0000200200000000,  0.0000078300000000 ]  - [  -0.0000790600000000,  0.0000000500000000, -0.0000064500000000 ]  - [   0.0000641900000000, -0.0000002500000000, -0.0000057100000000 ]  - [  -0.0000790600000000, -0.0000000500000000, -0.0000064500000000 ]  - [   0.0000641900000000,  0.0000002500000000, -0.0000057100000000 ]  - [  -0.0015159400000000, -0.0000065500000000, -0.0000000900000000 ]  - [   0.0006647500000000,  0.0000013600000000, -0.0000056100000000 ]  - [  -0.0015159400000000,  0.0000065500000000, -0.0000000900000000 ]  - [   0.0006647500000000, -0.0000013600000000, -0.0000056100000000 ]  - [   0.0029780200000000,  0.0000000000000000,  0.0030328100000000 ]  - [   0.0029568300000000,  0.0000000000000000, -0.0029874200000000 ]  - [   0.0000030600000000,  0.0000000000000000,  0.0001305100000000 ]  - [   0.0000048600000000,  0.0000000000000000, -0.0001187300000000 ]  - [   0.0000172700000000,  0.0000000000000000, -0.0001575000000000 ]  - [   0.0000171400000000,  0.0000000000000000,  0.0001666000000000 ]  - [  -0.0000023900000000,  0.0000000000000000, -0.0000294600000000 ]  - [  -0.0000018700000000,  0.0000000000000000,  0.0000418100000000 ]  - [  -0.0020896000000000,  0.0000000000000000, -0.0000128600000000 ]  - [   0.0006490000000000,  0.0000000000000000,  0.0000044900000000 ]  - [  -0.0002721400000000,  0.0000000000000000,  0.0000000200000000 ]  - [   0.0002519200000000,  0.0000000000000000,  0.0000021700000000 ]  - [  -0.0041814200000000,  0.0000000000000000,  0.0000060600000000 ]  - [   0.0026393500000000,  0.0000000000000000, -0.0000078200000000 ]  - [  -0.0007875400000000,  0.0000000000000000,  0.0000008100000000 ]  - [   0.0007424900000000,  0.0000000000000000,  0.0000002600000000 ]  - [   0.0003500200000000,  0.0004821100000000,  0.0005056500000000 ]  - [   0.0003599400000000, -0.0004812000000000, -0.0005059400000000 ]  - [   0.0003500200000000, -0.0004821100000000,  0.0005056500000000 ]  - [   0.0003599400000000,  0.0004812000000000, -0.0005059400000000 ]  - [   0.0003123800000000,  0.0013027500000000, -0.0014683300000000 ]  - [   0.0003167100000000, -0.0012967100000000,  0.0014635400000000 ]  - [   0.0003123800000000, -0.0013027500000000, -0.0014683300000000 ]  - [   0.0003167100000000,  0.0012967100000000,  0.0014635400000000 ]  - [  -0.0045459400000000, -0.0000192900000000, -0.0000548300000000 ]  - [   0.0012357700000000,  0.0000011100000000, -0.0000312800000000 ]  - [  -0.0045459400000000,  0.0000192900000000, -0.0000548300000000 ]  - [   0.0012357700000000, -0.0000011100000000, -0.0000312800000000 ]  - [  -0.0009608800000000, -0.0000005900000000, -0.0000387600000000 ]  - [   0.0008479900000000, -0.0000013700000000, -0.0000367700000000 ]  - [  -0.0009608800000000,  0.0000005900000000, -0.0000387600000000 ]  - [   0.0008479900000000,  0.0000013700000000, -0.0000367700000000 ]  - [   0.0001259500000000,  0.0000000000000000,  0.0001455700000000 ]  - [   0.0001313500000000,  0.0000000000000000, -0.0000685300000000 ]  - [  -0.0000247500000000,  0.0000000000000000,  0.0000449900000000 ]  - [  -0.0000217700000000,  0.0000000000000000,  0.0000186700000000 ]  - [   0.0083674000000000,  0.0000000000000000, -0.0112068400000000 ]  - [   0.0082783900000000,  0.0000000000000000,  0.0111704000000000 ]  - [   0.0000857000000000,  0.0000000000000000, -0.0001580700000000 ]  - [   0.0000851900000000,  0.0000000000000000,  0.0002213900000000 ]  - [   0.0005063800000000,  0.0006253600000000,  0.0001048500000000 ]  - [   0.0006742800000000,  0.0005314000000000,  0.0003479400000000 ]  - [   0.0005410100000000,  0.0006946900000000,  0.0000909300000000 ]  - [   0.0006840700000000,  0.0005647400000000,  0.0001627700000000 ]  - [  -0.0014220000000000, -0.0006750400000000,  0.0013417500000000 ]  - [   0.0014465900000000,  0.0022101100000000, -0.0027995500000000 ]  - [   0.0003439700000000,  0.0008159500000000,  0.0002759100000000 ]  - [   0.0008510100000000,  0.0003263600000000, -0.0000138000000000 ]  - [  -0.0005522500000000, -0.0006711700000000,  0.0001227200000000 ]  - [  -0.0006937100000000, -0.0005390800000000,  0.0001944400000000 ]  - [  -0.0005555900000000, -0.0006998200000000, -0.0000580400000000 ]  - [  -0.0007280400000000, -0.0006065400000000,  0.0001830500000000 ]  - [  -0.0003823200000000, -0.0009057900000000,  0.0002980000000000 ]  - [  -0.0008865000000000, -0.0004132500000000,  0.0000114200000000 ]  - [   0.0002272300000000,  0.0009775800000000,  0.0030894500000000 ]  - [  -0.0026458100000000, -0.0019012500000000, -0.0010541300000000 ]  - [  -0.0000107200000000,  0.0000000000000000,  0.0005462000000000 ]  - [  -0.0000123300000000,  0.0000000000000000,  0.0005936600000000 ]  - [   0.0000024900000000,  0.0000000000000000,  0.0005508700000000 ]  - [   0.0000020800000000,  0.0000000000000000,  0.0005663800000000 ]  - [   0.0004493000000000,  0.0000000000000000,  0.0042852900000000 ]  - [   0.0001585700000000,  0.0000000000000000, -0.0031895200000000 ]  - [   0.0000083400000000,  0.0000000000000000,  0.0006387400000000 ]  - [   0.0000071800000000,  0.0000000000000000,  0.0004851900000000 ]  - [   0.0021396400000000, -0.0024290800000000, -0.0019883700000000 ]  - [  -0.0001547600000000, -0.0002297900000000,  0.0001083500000000 ]  - [   0.0010514300000000, -0.0004467600000000, -0.0000019200000000 ]  - [   0.0003391100000000, -0.0006383300000000, -0.0001568500000000 ]  - [   0.0011734400000000, -0.0007078800000000,  0.0004088600000000 ]  - [   0.0001422100000000, -0.0005715300000000, -0.0005220900000000 ]  - [   0.0010046300000000, -0.0005728800000000,  0.0001175000000000 ]  - [   0.0001869500000000, -0.0006805800000000, -0.0004277400000000 ]  - [   0.0010514300000000,  0.0004467600000000, -0.0000019200000000 ]  - [   0.0003391100000000,  0.0006383300000000, -0.0001568500000000 ]  - [   0.0021396400000000,  0.0024290800000000, -0.0019883700000000 ]  - [  -0.0001547600000000,  0.0002297900000000,  0.0001083500000000 ]  - [   0.0010046300000000,  0.0005728800000000,  0.0001175000000000 ]  - [   0.0001869500000000,  0.0006805800000000, -0.0004277400000000 ]  - [   0.0011734400000000,  0.0007078800000000,  0.0004088600000000 ]  - [   0.0001422100000000,  0.0005715300000000, -0.0005220900000000 ]  - [   0.0022014100000000,  0.0000038800000000, -0.0005570600000000 ]  - [  -0.0006433200000000,  0.0000020200000000, -0.0005634900000000 ]  - [   0.0022014100000000, -0.0000038800000000, -0.0005570600000000 ]  - [  -0.0006433200000000, -0.0000020200000000, -0.0005634900000000 ]  - [   0.0000717500000000, -0.0000003400000000, -0.0005625900000000 ]  - [  -0.0000616700000000, -0.0000007700000000, -0.0005643500000000 ]  - [   0.0000717500000000,  0.0000003400000000, -0.0005625900000000 ]  - [  -0.0000616700000000,  0.0000007700000000, -0.0005643500000000 ]  - [  -0.0005555900000000,  0.0006998200000000, -0.0000580400000000 ]  - [  -0.0007280400000000,  0.0006065400000000,  0.0001830500000000 ]  - [  -0.0005522500000000,  0.0006711700000000,  0.0001227200000000 ]  - [  -0.0006937100000000,  0.0005390800000000,  0.0001944400000000 ]  - [   0.0002272300000000, -0.0009775800000000,  0.0030894500000000 ]  - [  -0.0026458100000000,  0.0019012500000000, -0.0010541300000000 ]  - [  -0.0003823200000000,  0.0009057900000000,  0.0002980000000000 ]  - [  -0.0008865000000000,  0.0004132500000000,  0.0000114200000000 ]  - [   0.0005410100000000, -0.0006946900000000,  0.0000909300000000 ]  - [   0.0006840700000000, -0.0005647400000000,  0.0001627700000000 ]  - [   0.0005063800000000, -0.0006253600000000,  0.0001048500000000 ]  - [   0.0006742800000000, -0.0005314000000000,  0.0003479400000000 ]  - [   0.0003439700000000, -0.0008159500000000,  0.0002759100000000 ]  - [   0.0008510100000000, -0.0003263600000000, -0.0000138000000000 ]  - 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