# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cf56b8e7-8033-4d01-95c2-485b45a2cda9/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 La2Pd2O5 / P4_2/m (84) / materials id 560340](https://mdr.nims.go.jp/datasets/df4b4388-2178-4f92-9970-d74d9bb1ceaa)

## 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_2/m"  number: 84  Hall_symbol: "-P 4c"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.649789850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.649789850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.576459860000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.107492420000000,  0.736579990000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.736579990000000,  0.892507580000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.892507580000000,  0.263420010000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.263420010000000,  0.107492420000000,  0.000000000000000 ]    mass: 138.905470  - symbol: Pd # 5    coordinates: [  0.310591480000000,  0.595123200000000,  0.000000000000000 ]    mass: 106.420000  - symbol: Pd # 6    coordinates: [  0.404876800000000,  0.310591480000000,  0.500000000000000 ]    mass: 106.420000  - symbol: Pd # 7    coordinates: [  0.689408520000000,  0.404876800000000,  0.000000000000000 ]    mass: 106.420000  - symbol: Pd # 8    coordinates: [  0.595123200000000,  0.689408520000000,  0.500000000000000 ]    mass: 106.420000  - symbol: O  # 9    coordinates: [  0.799918130000000,  0.593854190000000,  0.257592490000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.406145810000000,  0.799918130000000,  0.757592490000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.200081870000000,  0.406145810000000,  0.742407510000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.200081870000000,  0.406145810000000,  0.257592490000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.593854190000000,  0.200081870000000,  0.757592490000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.593854190000000,  0.200081870000000,  0.242407510000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.799918130000000,  0.593854190000000,  0.742407510000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.406145810000000,  0.799918130000000,  0.242407510000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.150380692105631,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.150380692105631,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.179325239507776 ] # c*unit_cell:  lattice:  - [     6.649789850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.649789850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.576459860000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.107492420000000,  0.736579990000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.736579990000000,  0.892507580000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.892507580000000,  0.263420010000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.263420010000000,  0.107492420000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 4  - symbol: Pd # 5    coordinates: [  0.310591480000000,  0.595123200000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 5  - symbol: Pd # 6    coordinates: [  0.404876800000000,  0.310591480000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 6  - symbol: Pd # 7    coordinates: [  0.689408520000000,  0.404876800000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 7  - symbol: Pd # 8    coordinates: [  0.595123200000000,  0.689408520000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.799918130000000,  0.593854190000000,  0.257592490000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.406145810000000,  0.799918130000000,  0.757592490000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.200081870000000,  0.406145810000000,  0.742407510000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.200081870000000,  0.406145810000000,  0.257592490000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.593854190000000,  0.200081870000000,  0.757592490000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.593854190000000,  0.200081870000000,  0.242407510000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.799918130000000,  0.593854190000000,  0.742407510000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.406145810000000,  0.799918130000000,  0.242407510000000 ]    mass: 15.999400    reduced_to: 18supercell:  lattice:  - [    13.299579700000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.299579700000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.152919720000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.053746210000000,  0.368289995000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.553746210000000,  0.368289995000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.053746210000000,  0.868289995000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 4    coordinates: [  0.553746210000000,  0.868289995000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 5    coordinates: [  0.053746210000000,  0.368289995000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 6    coordinates: [  0.553746210000000,  0.368289995000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 7    coordinates: [  0.053746210000000,  0.868289995000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 8    coordinates: [  0.553746210000000,  0.868289995000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 9    coordinates: [  0.368289995000000,  0.446253790000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.868289995000000,  0.446253790000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 11    coordinates: [  0.368289995000000,  0.946253790000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 12    coordinates: [  0.868289995000000,  0.946253790000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 13    coordinates: [  0.368289995000000,  0.446253790000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 14    coordinates: [  0.868289995000000,  0.446253790000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 15    coordinates: [  0.368289995000000,  0.946253790000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 16    coordinates: [  0.868289995000000,  0.946253790000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 17    coordinates: [  0.446253790000000,  0.131710005000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 18    coordinates: [  0.946253790000000,  0.131710005000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 19    coordinates: [  0.446253790000000,  0.631710005000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 20    coordinates: [  0.946253790000000,  0.631710005000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 21    coordinates: [  0.446253790000000,  0.131710005000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 22    coordinates: [  0.946253790000000,  0.131710005000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 23    coordinates: [  0.446253790000000,  0.631710005000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 24    coordinates: [  0.946253790000000,  0.631710005000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 25    coordinates: [  0.131710005000000,  0.053746210000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 26    coordinates: [  0.631710005000000,  0.053746210000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 27    coordinates: [  0.131710005000000,  0.553746210000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 28    coordinates: [  0.631710005000000,  0.553746210000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 29    coordinates: [  0.131710005000000,  0.053746210000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 30    coordinates: [  0.631710005000000,  0.053746210000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 31    coordinates: [  0.131710005000000,  0.553746210000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 32    coordinates: [  0.631710005000000,  0.553746210000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 25  - symbol: Pd # 33    coordinates: [  0.155295740000000,  0.297561600000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 34    coordinates: [  0.655295740000000,  0.297561600000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 35    coordinates: [  0.155295740000000,  0.797561600000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 36    coordinates: [  0.655295740000000,  0.797561600000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 37    coordinates: [  0.155295740000000,  0.297561600000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 38    coordinates: [  0.655295740000000,  0.297561600000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 39    coordinates: [  0.155295740000000,  0.797561600000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 40    coordinates: [  0.655295740000000,  0.797561600000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 41    coordinates: [  0.202438400000000,  0.155295740000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 41  - symbol: Pd # 42    coordinates: [  0.702438400000000,  0.155295740000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 41  - symbol: Pd # 43    coordinates: [  0.202438400000000,  0.655295740000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 41  - symbol: Pd # 44    coordinates: [  0.702438400000000,  0.655295740000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 41  - symbol: Pd # 45    coordinates: [  0.202438400000000,  0.155295740000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 41  - symbol: Pd # 46    coordinates: [  0.702438400000000,  0.155295740000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 41  - symbol: Pd # 47    coordinates: [  0.202438400000000,  0.655295740000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 41  - symbol: Pd # 48    coordinates: [  0.702438400000000,  0.655295740000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 41  - symbol: Pd # 49    coordinates: [  0.344704260000000,  0.202438400000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 49  - symbol: Pd # 50    coordinates: [  0.844704260000000,  0.202438400000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 49  - symbol: Pd # 51    coordinates: [  0.344704260000000,  0.702438400000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 49  - symbol: Pd # 52    coordinates: [  0.844704260000000,  0.702438400000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 49  - symbol: Pd # 53    coordinates: [  0.344704260000000,  0.202438400000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 49  - symbol: Pd # 54    coordinates: [  0.844704260000000,  0.202438400000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 49  - symbol: Pd # 55    coordinates: [  0.344704260000000,  0.702438400000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 49  - symbol: Pd # 56    coordinates: [  0.844704260000000,  0.702438400000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 49  - symbol: Pd # 57    coordinates: [  0.297561600000000,  0.344704260000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 57  - symbol: Pd # 58    coordinates: [  0.797561600000000,  0.344704260000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 57  - symbol: Pd # 59    coordinates: [  0.297561600000000,  0.844704260000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 57  - symbol: Pd # 60    coordinates: [  0.797561600000000,  0.844704260000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 57  - symbol: Pd # 61    coordinates: [  0.297561600000000,  0.344704260000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 57  - symbol: Pd # 62    coordinates: [  0.797561600000000,  0.344704260000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 57  - symbol: Pd # 63    coordinates: [  0.297561600000000,  0.844704260000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 57  - symbol: Pd # 64    coordinates: [  0.797561600000000,  0.844704260000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 57  - symbol: O  # 65    coordinates: [  0.399959065000000,  0.296927095000000,  0.128796245000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.899959065000000,  0.296927095000000,  0.128796245000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.399959065000000,  0.796927095000000,  0.128796245000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.899959065000000,  0.796927095000000,  0.128796245000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.399959065000000,  0.296927095000000,  0.628796245000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 70    coordinates: [  0.899959065000000,  0.296927095000000,  0.628796245000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 71    coordinates: [  0.399959065000000,  0.796927095000000,  0.628796245000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 72    coordinates: [  0.899959065000000,  0.796927095000000,  0.628796245000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 73    coordinates: [  0.203072905000000,  0.399959065000000,  0.378796245000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.703072905000000,  0.399959065000000,  0.378796245000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.203072905000000,  0.899959065000000,  0.378796245000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.703072905000000,  0.899959065000000,  0.378796245000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.203072905000000,  0.399959065000000,  0.878796245000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.703072905000000,  0.399959065000000,  0.878796245000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.203072905000000,  0.899959065000000,  0.878796245000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.703072905000000,  0.899959065000000,  0.878796245000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.100040935000000,  0.203072905000000,  0.371203755000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.600040935000000,  0.203072905000000,  0.371203755000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.100040935000000,  0.703072905000000,  0.371203755000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.600040935000000,  0.703072905000000,  0.371203755000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.100040935000000,  0.203072905000000,  0.871203755000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 86    coordinates: [  0.600040935000000,  0.203072905000000,  0.871203755000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 87    coordinates: [  0.100040935000000,  0.703072905000000,  0.871203755000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 88    coordinates: [  0.600040935000000,  0.703072905000000,  0.871203755000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 89    coordinates: [  0.100040935000000,  0.203072905000000,  0.128796245000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.600040935000000,  0.203072905000000,  0.128796245000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.100040935000000,  0.703072905000000,  0.128796245000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.600040935000000,  0.703072905000000,  0.128796245000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.100040935000000,  0.203072905000000,  0.628796245000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 94    coordinates: [  0.600040935000000,  0.203072905000000,  0.628796245000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 95    coordinates: [  0.100040935000000,  0.703072905000000,  0.628796245000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 96    coordinates: [  0.600040935000000,  0.703072905000000,  0.628796245000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.000000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 102    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 103    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 105    coordinates: [  0.296927095000000,  0.100040935000000,  0.378796245000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 106    coordinates: [  0.796927095000000,  0.100040935000000,  0.378796245000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 107    coordinates: [  0.296927095000000,  0.600040935000000,  0.378796245000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 108    coordinates: [  0.796927095000000,  0.600040935000000,  0.378796245000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 109    coordinates: [  0.296927095000000,  0.100040935000000,  0.878796245000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 110    coordinates: [  0.796927095000000,  0.100040935000000,  0.878796245000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 111    coordinates: [  0.296927095000000,  0.600040935000000,  0.878796245000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 112    coordinates: [  0.796927095000000,  0.600040935000000,  0.878796245000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 113    coordinates: [  0.296927095000000,  0.100040935000000,  0.121203755000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 114    coordinates: [  0.796927095000000,  0.100040935000000,  0.121203755000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 115    coordinates: [  0.296927095000000,  0.600040935000000,  0.121203755000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 116    coordinates: [  0.796927095000000,  0.600040935000000,  0.121203755000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 117    coordinates: [  0.296927095000000,  0.100040935000000,  0.621203755000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 118    coordinates: [  0.796927095000000,  0.100040935000000,  0.621203755000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 119    coordinates: [  0.296927095000000,  0.600040935000000,  0.621203755000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 120    coordinates: [  0.796927095000000,  0.600040935000000,  0.621203755000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 121    coordinates: [  0.399959065000000,  0.296927095000000,  0.371203755000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 122    coordinates: [  0.899959065000000,  0.296927095000000,  0.371203755000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 123    coordinates: [  0.399959065000000,  0.796927095000000,  0.371203755000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 124    coordinates: [  0.899959065000000,  0.796927095000000,  0.371203755000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 125    coordinates: [  0.399959065000000,  0.296927095000000,  0.871203755000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 126    coordinates: [  0.899959065000000,  0.296927095000000,  0.871203755000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 127    coordinates: [  0.399959065000000,  0.796927095000000,  0.871203755000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 128    coordinates: [  0.899959065000000,  0.796927095000000,  0.871203755000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 129    coordinates: [  0.000000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 130    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 131    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 132    coordinates: [  0.500000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 133    coordinates: [  0.000000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 134    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 135    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 136    coordinates: [  0.500000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 129  - symbol: O  # 137    coordinates: [  0.203072905000000,  0.399959065000000,  0.121203755000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 138    coordinates: [  0.703072905000000,  0.399959065000000,  0.121203755000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 139    coordinates: [  0.203072905000000,  0.899959065000000,  0.121203755000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 140    coordinates: [  0.703072905000000,  0.899959065000000,  0.121203755000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 141    coordinates: [  0.203072905000000,  0.399959065000000,  0.621203755000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 142    coordinates: [  0.703072905000000,  0.399959065000000,  0.621203755000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 143    coordinates: [  0.203072905000000,  0.899959065000000,  0.621203755000000 ]    mass: 15.999400    reduced_to: 137  - symbol: O  # 144    coordinates: [  0.703072905000000,  0.899959065000000,  0.621203755000000 ]    mass: 15.999400    reduced_to: 137born_effective_charge:- # 1 (La)  - [  5.456823320000000, -0.679297240000000,  0.000000000000000 ]  - [ -0.587423290000000,  4.374825250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.366349660000000 ]- # 2 (La)  - [  4.374825250000000,  0.587423290000000,  0.000000000000000 ]  - [  0.679297240000000,  5.456823320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.366349660000000 ]- # 3 (La)  - [  5.456823320000000, -0.679297240000000,  0.000000000000000 ]  - [ -0.587423290000000,  4.374825250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.366349660000000 ]- # 4 (La)  - [  4.374825250000000,  0.587423290000000,  0.000000000000000 ]  - [  0.679297240000000,  5.456823320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.366349660000000 ]- # 5 (Pd)  - [ -0.230930780000000,  0.795828580000000,  0.000000000000000 ]  - [  0.877242860000000,  0.709313670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.415718160000000 ]- # 6 (Pd)  - [  0.709313670000000, -0.877242860000000,  0.000000000000000 ]  - [ -0.795828580000000, -0.230930780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.415718160000000 ]- # 7 (Pd)  - [ -0.230930780000000,  0.795828580000000,  0.000000000000000 ]  - [  0.877242860000000,  0.709313670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.415718160000000 ]- # 8 (Pd)  - [  0.709313670000000, -0.877242860000000,  0.000000000000000 ]  - [ -0.795828580000000, -0.230930780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.415718160000000 ]- # 9 (O)  - [ -1.833275080000000, -0.130961850000000, -0.289369670000000 ]  - [ -0.156036550000000, -1.674808080000000,  0.147156790000000 ]  - [ -0.194301550000000, -0.351348600000000, -2.174134610000000 ]- # 10 (O)  - [ -1.674808080000000,  0.156036550000000, -0.147156790000000 ]  - [  0.130961850000000, -1.833275080000000, -0.289369670000000 ]  - [  0.351348600000000, -0.194301550000000, -2.174134610000000 ]- # 11 (O)  - [ -1.833275080000000, -0.130961850000000, -0.289369670000000 ]  - [ -0.156036550000000, -1.674808080000000,  0.147156790000000 ]  - [ -0.194301550000000, -0.351348600000000, -2.174134610000000 ]- # 12 (O)  - [ -1.833275080000000, -0.130961850000000,  0.289369670000000 ]  - [ -0.156036550000000, -1.674808080000000, -0.147156790000000 ]  - [  0.194301550000000,  0.351348600000000, -2.174134610000000 ]- # 13 (O)  - [ -3.293865140000000,  0.123138840000000,  0.000000000000000 ]  - [ -0.123138840000000, -3.293865140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.867597200000000 ]- # 14 (O)  - [ -1.674808080000000,  0.156036550000000,  0.147156790000000 ]  - [  0.130961850000000, -1.833275080000000,  0.289369670000000 ]  - [ -0.351348600000000,  0.194301550000000, -2.174134610000000 ]- # 15 (O)  - [ -1.674808080000000,  0.156036550000000, -0.147156790000000 ]  - [  0.130961850000000, -1.833275080000000, -0.289369670000000 ]  - [  0.351348600000000, -0.194301550000000, -2.174134610000000 ]- # 16 (O)  - [ -1.833275080000000, -0.130961850000000,  0.289369670000000 ]  - [ -0.156036550000000, -1.674808080000000, -0.147156790000000 ]  - [  0.194301550000000,  0.351348600000000, -2.174134610000000 ]- # 17 (O)  - [ -3.293865140000001,  0.123138840000000,  0.000000000000000 ]  - [ -0.123138840000000, -3.293865140000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.867597200000000 ]- # 18 (O)  - [ -1.674808080000000,  0.156036550000000,  0.147156790000000 ]  - [  0.130961850000000, -1.833275080000000,  0.289369670000000 ]  - [ -0.351348600000000,  0.194301550000000, -2.174134610000000 ]dielectric_constant:  - [  6.600471540000000, -0.000004840000000,  0.000000000000000 ]  - [  0.000004840000000,  6.600471540000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  9.449861629999999 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1001130600000000,  0.0087094900000000,  0.0000000000000000 ]  - [   0.0099307000000000, -0.0005343300000000,  0.0000000000000000 ]  - [  -0.0021172300000000, -0.0006840800000000,  0.0000000000000000 ]  - [   0.0023900300000000, -0.0002458000000000,  0.0000000000000000 ]  - [  -0.0063448000000000,  0.0030490500000000,  0.0000000000000000 ]  - [   0.0050022400000000, -0.0009639600000000,  0.0000000000000000 ]  - 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[  -0.0002187900000000, -0.0003339900000000,  0.0002347200000000 ]  - [  -0.0004534900000000, -0.0004022000000000,  0.0007260100000000 ]  - [   0.0014067000000000,  0.0021857400000000, -0.0040403800000000 ]  - [   0.0003361700000000,  0.0000182200000000,  0.0003392100000000 ]  - [  -0.0002187900000000, -0.0003339900000000, -0.0002347200000000 ]  - [   0.0182736600000000, -0.0045551200000000,  0.0000000000000000 ]  - [   0.0094298300000000, -0.0046662000000000,  0.0000000000000000 ]  - [   0.0002113200000000,  0.0000891600000000,  0.0000000000000000 ]  - [   0.0002746000000000,  0.0001702100000000,  0.0000000000000000 ]  - [   0.0003635800000000, -0.0006602900000000,  0.0000000000000000 ]  - [   0.0005076000000000,  0.0001421600000000,  0.0000000000000000 ]  - [   0.0001969700000000,  0.0001406500000000,  0.0000000000000000 ]  - [   0.0002136300000000,  0.0002310700000000,  0.0000000000000000 ]  - [  -0.0031679800000000,  0.0005680600000000,  0.0012576500000000 ]  - [   0.0011641500000000, -0.0004201300000000,  0.0010290100000000 ]  - 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[  -0.0021661700000000, -0.0003560700000000, -0.0000327400000000 ]  - [   0.0016084400000000,  0.0006647900000000,  0.0004814700000000 ]  - [  -0.0007519400000000, -0.0000257000000000, -0.0001668700000000 ]  - [   0.0027335700000000,  0.0018069600000000,  0.0020489200000000 ]  - [  -0.0017772400000000, -0.0004970800000000, -0.0005003700000000 ]  - [   0.0007031100000000, -0.0000280200000000,  0.0002809600000000 ]  - [  -0.0006793400000000,  0.0000274200000000, -0.0002500800000000 ]  - [   0.0037185800000000,  0.0001143800000000,  0.0002255400000000 ]  - [  -0.0021661700000000, -0.0003560700000000,  0.0000327400000000 ]  - [   0.0016084400000000,  0.0006647900000000, -0.0004814700000000 ]  - [  -0.0007519400000000, -0.0000257000000000,  0.0001668700000000 ]  - [   0.0027335700000000,  0.0018069600000000, -0.0020489200000000 ]  - [  -0.0017772400000000, -0.0004970800000000,  0.0005003700000000 ]  - [   0.0007031100000000, -0.0000280200000000, -0.0002809600000000 ]  - [  -0.0006793400000000,  0.0000274200000000,  0.0002500800000000 ]  - 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