# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d0a4005-dfb7-4d8d-9d45-c780511ebe2f/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 Na4P3H3O11 / Pbcn (60) / materials id 774455](https://mdr.nims.go.jp/datasets/8d361265-3a5e-4ebd-a067-74ced4c80c56)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pbcn"  number: 60  Hall_symbol: "-P 2n 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.861779350000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.073249250000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.857871619999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.810833930000000,  0.194112930000000,  0.493181300000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.810833930000000,  0.805887070000000,  0.993181300000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.786876570000000,  0.095542580000000,  0.185933710000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.786876570000000,  0.904457420000000,  0.685933710000000 ]    mass: 22.989769  - symbol: Na # 5    coordinates: [  0.713123430000000,  0.404457420000000,  0.685933710000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.713123430000000,  0.595542580000000,  0.185933710000000 ]    mass: 22.989769  - symbol: Na # 7    coordinates: [  0.689166070000000,  0.694112930000000,  0.493181300000000 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.689166070000000,  0.305887070000000,  0.993181300000000 ]    mass: 22.989769  - symbol: Na # 9    coordinates: [  0.310833930000000,  0.305887070000000,  0.506818700000000 ]    mass: 22.989769  - symbol: Na # 10    coordinates: [  0.310833930000000,  0.694112930000000,  0.006818700000000 ]    mass: 22.989769  - symbol: Na # 11    coordinates: [  0.286876570000000,  0.595542580000000,  0.314066290000000 ]    mass: 22.989769  - symbol: Na # 12    coordinates: [  0.286876570000000,  0.404457420000000,  0.814066290000000 ]    mass: 22.989769  - symbol: Na # 13    coordinates: [  0.213123430000000,  0.095542580000000,  0.314066290000000 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.213123430000000,  0.904457420000000,  0.814066290000000 ]    mass: 22.989769  - symbol: Na # 15    coordinates: [  0.189166070000000,  0.194112930000000,  0.006818700000000 ]    mass: 22.989769  - symbol: Na # 16    coordinates: [  0.189166070000000,  0.805887070000000,  0.506818700000000 ]    mass: 22.989769  - symbol: P  # 17    coordinates: [  0.000000000000000,  0.338600280000000,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.000000000000000,  0.661399720000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.792752130000000,  0.063331370000000,  0.902634250000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.792752130000000,  0.936668630000000,  0.402634250000000 ]    mass: 30.973762  - symbol: P  # 21    coordinates: [  0.707247870000000,  0.436668630000000,  0.402634250000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.707247870000000,  0.563331370000000,  0.902634250000000 ]    mass: 30.973762  - symbol: P  # 23    coordinates: [  0.500000000000000,  0.838600280000000,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 24    coordinates: [  0.500000000000000,  0.161399720000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 25    coordinates: [  0.292752130000000,  0.436668630000000,  0.097365750000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.292752130000000,  0.563331370000000,  0.597365750000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.207247870000000,  0.063331370000000,  0.597365750000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.207247870000000,  0.936668630000000,  0.097365750000000 ]    mass: 30.973762  - symbol: H  # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 31    coordinates: [  0.960250600000000,  0.742167420000000,  0.311330290000000 ]    mass: 1.007940  - symbol: H  # 32    coordinates: [  0.960250600000000,  0.257832580000000,  0.811330290000000 ]    mass: 1.007940  - symbol: H  # 33    coordinates: [  0.539749400000000,  0.242167420000000,  0.311330290000000 ]    mass: 1.007940  - symbol: H  # 34    coordinates: [  0.539749400000000,  0.757832580000000,  0.811330290000000 ]    mass: 1.007940  - symbol: H  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 37    coordinates: [  0.460250600000000,  0.757832580000000,  0.688669710000000 ]    mass: 1.007940  - symbol: H  # 38    coordinates: [  0.460250600000000,  0.242167420000000,  0.188669710000000 ]    mass: 1.007940  - symbol: H  # 39    coordinates: [  0.039749400000000,  0.257832580000000,  0.688669710000000 ]    mass: 1.007940  - symbol: H  # 40    coordinates: [  0.039749400000000,  0.742167420000000,  0.188669710000000 ]    mass: 1.007940  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.689324330000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.310675670000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.928392810000000,  0.275527620000000,  0.148974920000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.928392810000000,  0.724472380000000,  0.648974920000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.906592160000000,  0.041355240000000,  0.380584090000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.906592160000000,  0.958644760000000,  0.880584090000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.902100620000000,  0.172165740000000,  0.913152620000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.902100620000000,  0.827834260000000,  0.413152620000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.851342170000000,  0.446842490000000,  0.503521400000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.851342170000000,  0.553157510000000,  0.003521400000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.837827300000000,  0.427963080000000,  0.287200820000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.837827300000000,  0.572036920000000,  0.787200820000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.662172700000000,  0.072036920000000,  0.787200820000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.662172700000000,  0.927963080000000,  0.287200820000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.648657830000000,  0.053157510000000,  0.003521400000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.648657830000000,  0.946842490000000,  0.503521400000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.597899380000000,  0.327834260000000,  0.413152620000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.597899380000000,  0.672165740000000,  0.913152620000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.593407840000000,  0.541355240000000,  0.380584090000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.593407840000000,  0.458644760000000,  0.880584090000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.571607190000000,  0.224472380000000,  0.648974920000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.571607190000000,  0.775527620000000,  0.148974920000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.500000000000000,  0.189324330000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.810675670000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.428392810000000,  0.224472380000000,  0.851025080000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.428392810000000,  0.775527620000000,  0.351025080000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.406592160000000,  0.541355240000000,  0.119415910000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.406592160000000,  0.458644760000000,  0.619415910000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.402100620000000,  0.327834260000000,  0.086847380000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.402100620000000,  0.672165740000000,  0.586847380000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.351342170000000,  0.053157510000000,  0.496478600000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.351342170000000,  0.946842490000000,  0.996478600000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.337827300000000,  0.072036920000000,  0.712799180000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.337827300000000,  0.927963080000000,  0.212799180000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.162172700000000,  0.427963080000000,  0.212799180000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.162172700000000,  0.572036920000000,  0.712799180000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.148657830000000,  0.553157510000000,  0.496478600000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.148657830000000,  0.446842490000000,  0.996478600000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.097899380000000,  0.172165740000000,  0.586847380000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.097899380000000,  0.827834260000000,  0.086847380000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.093407840000000,  0.041355240000000,  0.119415910000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.093407840000000,  0.958644760000000,  0.619415910000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.071607190000000,  0.275527620000000,  0.351025080000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.071607190000000,  0.724472380000000,  0.851025080000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.145734793993339,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.082827744155120,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.084332166180089 ] # c*unit_cell:  lattice:  - [     6.861779350000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.073249250000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.857871619999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.810833930000000,  0.194112930000000,  0.493181300000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.810833930000000,  0.805887070000000,  0.993181300000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.786876570000000,  0.095542580000000,  0.185933710000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.786876570000000,  0.904457420000000,  0.685933710000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.713123430000000,  0.404457420000000,  0.685933710000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.713123430000000,  0.595542580000000,  0.185933710000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.689166070000000,  0.694112930000000,  0.493181300000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.689166070000000,  0.305887070000000,  0.993181300000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.310833930000000,  0.305887070000000,  0.506818700000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.310833930000000,  0.694112930000000,  0.006818700000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 11    coordinates: [  0.286876570000000,  0.595542580000000,  0.314066290000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 12    coordinates: [  0.286876570000000,  0.404457420000000,  0.814066290000000 ]    mass: 22.989769    reduced_to: 12  - symbol: Na # 13    coordinates: [  0.213123430000000,  0.095542580000000,  0.314066290000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 14    coordinates: [  0.213123430000000,  0.904457420000000,  0.814066290000000 ]    mass: 22.989769    reduced_to: 14  - symbol: Na # 15    coordinates: [  0.189166070000000,  0.194112930000000,  0.006818700000000 ]    mass: 22.989769    reduced_to: 15  - symbol: Na # 16    coordinates: [  0.189166070000000,  0.805887070000000,  0.506818700000000 ]    mass: 22.989769    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.000000000000000,  0.338600280000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.000000000000000,  0.661399720000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.792752130000000,  0.063331370000000,  0.902634250000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.792752130000000,  0.936668630000000,  0.402634250000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.707247870000000,  0.436668630000000,  0.402634250000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.707247870000000,  0.563331370000000,  0.902634250000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.500000000000000,  0.838600280000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.500000000000000,  0.161399720000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.292752130000000,  0.436668630000000,  0.097365750000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.292752130000000,  0.563331370000000,  0.597365750000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.207247870000000,  0.063331370000000,  0.597365750000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.207247870000000,  0.936668630000000,  0.097365750000000 ]    mass: 30.973762    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.960250600000000,  0.742167420000000,  0.311330290000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.960250600000000,  0.257832580000000,  0.811330290000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.539749400000000,  0.242167420000000,  0.311330290000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.539749400000000,  0.757832580000000,  0.811330290000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.460250600000000,  0.757832580000000,  0.688669710000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.460250600000000,  0.242167420000000,  0.188669710000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 39    coordinates: [  0.039749400000000,  0.257832580000000,  0.688669710000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.039749400000000,  0.742167420000000,  0.188669710000000 ]    mass: 1.007940    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.689324330000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.310675670000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.928392810000000,  0.275527620000000,  0.148974920000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.928392810000000,  0.724472380000000,  0.648974920000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.906592160000000,  0.041355240000000,  0.380584090000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.906592160000000,  0.958644760000000,  0.880584090000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.902100620000000,  0.172165740000000,  0.913152620000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.902100620000000,  0.827834260000000,  0.413152620000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.851342170000000,  0.446842490000000,  0.503521400000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.851342170000000,  0.553157510000000,  0.003521400000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.837827300000000,  0.427963080000000,  0.287200820000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.837827300000000,  0.572036920000000,  0.787200820000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.662172700000000,  0.072036920000000,  0.787200820000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.662172700000000,  0.927963080000000,  0.287200820000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.648657830000000,  0.053157510000000,  0.003521400000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.648657830000000,  0.946842490000000,  0.503521400000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.597899380000000,  0.327834260000000,  0.413152620000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.597899380000000,  0.672165740000000,  0.913152620000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.593407840000000,  0.541355240000000,  0.380584090000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.593407840000000,  0.458644760000000,  0.880584090000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.571607190000000,  0.224472380000000,  0.648974920000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.571607190000000,  0.775527620000000,  0.148974920000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.500000000000000,  0.189324330000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.810675670000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.428392810000000,  0.224472380000000,  0.851025080000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.428392810000000,  0.775527620000000,  0.351025080000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.406592160000000,  0.541355240000000,  0.119415910000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.406592160000000,  0.458644760000000,  0.619415910000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.402100620000000,  0.327834260000000,  0.086847380000000 ]    mass: 15.999400    reduced_to: 69  - 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symbol: Na # 8    coordinates: [  0.689166070000000,  0.305887070000000,  0.993181300000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.310833930000000,  0.305887070000000,  0.506818700000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.310833930000000,  0.694112930000000,  0.006818700000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 11    coordinates: [  0.286876570000000,  0.595542580000000,  0.314066290000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 12    coordinates: [  0.286876570000000,  0.404457420000000,  0.814066290000000 ]    mass: 22.989769    reduced_to: 12  - symbol: Na # 13    coordinates: [  0.213123430000000,  0.095542580000000,  0.314066290000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 14    coordinates: [  0.213123430000000,  0.904457420000000,  0.814066290000000 ]    mass: 22.989769    reduced_to: 14  - symbol: Na # 15    coordinates: [  0.189166070000000,  0.194112930000000,  0.006818700000000 ]    mass: 22.989769    reduced_to: 15  - symbol: Na # 16    coordinates: [  0.189166070000000,  0.805887070000000,  0.506818700000000 ]    mass: 22.989769    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.000000000000000,  0.338600280000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.000000000000000,  0.661399720000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.792752130000000,  0.063331370000000,  0.902634250000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.792752130000000,  0.936668630000000,  0.402634250000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.707247870000000,  0.436668630000000,  0.402634250000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.707247870000000,  0.563331370000000,  0.902634250000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.500000000000000,  0.838600280000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 23  - 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symbol: H  # 40    coordinates: [  0.039749400000000,  0.742167420000000,  0.188669710000000 ]    mass: 1.007940    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.689324330000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.310675670000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.928392810000000,  0.275527620000000,  0.148974920000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.928392810000000,  0.724472380000000,  0.648974920000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.906592160000000,  0.041355240000000,  0.380584090000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.906592160000000,  0.958644760000000,  0.880584090000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.902100620000000,  0.172165740000000,  0.913152620000000 ]    mass: 15.999400    reduced_to: 47  - 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symbol: O  # 56    coordinates: [  0.648657830000000,  0.946842490000000,  0.503521400000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.597899380000000,  0.327834260000000,  0.413152620000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.597899380000000,  0.672165740000000,  0.913152620000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.593407840000000,  0.541355240000000,  0.380584090000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.593407840000000,  0.458644760000000,  0.880584090000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.571607190000000,  0.224472380000000,  0.648974920000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.571607190000000,  0.775527620000000,  0.148974920000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.500000000000000,  0.189324330000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 63  - 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symbol: O  # 80    coordinates: [  0.097899380000000,  0.827834260000000,  0.086847380000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.093407840000000,  0.041355240000000,  0.119415910000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.093407840000000,  0.958644760000000,  0.619415910000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.071607190000000,  0.275527620000000,  0.351025080000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.071607190000000,  0.724472380000000,  0.851025080000000 ]    mass: 15.999400    reduced_to: 84displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0311936000000000,  0.0116328100000000, -0.0114741700000000 ]  - [  -0.0002607000000000,  0.0000032000000000, -0.0003704700000000 ]  - [  -0.0007349300000000,  0.0001502800000000,  0.0000817200000000 ]  - 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