# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/598fc135-af07-4906-9849-8d61c7e39704/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 KAl2P2H5O11 / P2_1/c (14) / materials id 541870](https://mdr.nims.go.jp/datasets/7676be5c-a819-4aee-8035-35874c8b5101)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.514641820000000,     0.000000000000000,    -0.050414960000000 ] # a  - [     0.000000000000000,     9.379441399999999,     0.000000000000000 ] # b  - [    -7.365438900000000,     0.000000000000000,     9.268431630000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.618143090000000,  0.807018360000000,  0.101778470000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.381856910000000,  0.307018360000000,  0.398221530000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.381856910000000,  0.192981640000000,  0.898221530000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.618143090000000,  0.692981640000000,  0.601778470000000 ]    mass: 39.098300  - symbol: Al # 5    coordinates: [  0.021812600000000,  0.451134020000000,  0.628558890000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.978187400000000,  0.951134020000000,  0.871441110000000 ]    mass: 26.981539  - symbol: Al # 7    coordinates: [  0.978187400000000,  0.548865980000000,  0.371441110000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.021812600000000,  0.048865980000000,  0.128558890000000 ]    mass: 26.981539  - symbol: Al # 9    coordinates: [  0.286793290000000,  0.777556940000000,  0.690902590000000 ]    mass: 26.981539  - symbol: Al # 10    coordinates: [  0.713206710000000,  0.277556940000000,  0.809097410000000 ]    mass: 26.981539  - symbol: Al # 11    coordinates: [  0.713206710000000,  0.222443060000000,  0.309097410000000 ]    mass: 26.981539  - symbol: Al # 12    coordinates: [  0.286793290000000,  0.722443060000000,  0.190902590000000 ]    mass: 26.981539  - symbol: P  # 13    coordinates: [  0.646675440000000,  0.975312850000000,  0.852721700000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.353324560000000,  0.475312850000000,  0.647278300000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.353324560000000,  0.024687150000000,  0.147278300000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.646675440000000,  0.524687150000000,  0.352721700000000 ]    mass: 30.973762  - symbol: P  # 17    coordinates: [  0.159019280000000,  0.819500940000000,  0.370506030000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.840980720000000,  0.319500940000000,  0.129493970000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.840980720000000,  0.180499060000000,  0.629493970000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.159019280000000,  0.680499060000000,  0.870506030000000 ]    mass: 30.973762  - symbol: O  # 21    coordinates: [  0.742959380000000,  0.909649030000000,  0.797734030000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.257040620000000,  0.409649030000000,  0.702265970000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.257040620000000,  0.090350970000000,  0.202265970000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.742959380000000,  0.590350970000000,  0.297734030000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.495290850000000,  0.882017400000000,  0.821397670000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.504709150000000,  0.382017400000000,  0.678602330000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.504709150000000,  0.117982600000000,  0.178602330000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.495290850000000,  0.617982600000000,  0.321397670000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.780777810000000,  0.995973550000000,  0.019712270000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.219222190000000,  0.495973550000000,  0.480287730000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.219222190000000,  0.004026450000000,  0.980287730000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.780777810000000,  0.504026450000000,  0.519712270000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.432627600000000,  0.622512560000000,  0.722085960000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.567372400000000,  0.122512560000000,  0.777914040000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.567372400000000,  0.377487440000000,  0.277914040000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.432627600000000,  0.877487440000000,  0.222085960000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.284996550000000,  0.768621990000000,  0.340232130000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.715003450000000,  0.268621990000000,  0.159767870000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.715003450000000,  0.231378010000000,  0.659767870000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.284996550000000,  0.731378010000000,  0.840232130000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.083824720000000,  0.970844780000000,  0.301382220000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.916175280000000,  0.470844780000000,  0.198617780000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.916175280000000,  0.029155220000000,  0.698617780000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.083824720000000,  0.529155220000000,  0.801382220000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.994588840000000,  0.722035220000000,  0.305138550000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.005411160000000,  0.222035220000000,  0.194861450000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.005411160000000,  0.277964780000000,  0.694861450000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.994588840000000,  0.777964780000000,  0.805138550000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.269762830000000,  0.834850020000000,  0.534177010000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.730237170000000,  0.334850020000000,  0.965822990000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.730237170000000,  0.165149980000000,  0.465822990000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.269762830000000,  0.665149980000000,  0.034177010000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.054498620000000,  0.639187620000000,  0.558527660000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.945501380000000,  0.139187620000000,  0.941472340000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.945501380000000,  0.360812380000000,  0.441472340000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.054498620000000,  0.860812380000000,  0.058527660000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.145063830000000,  0.943869440000000,  0.652473060000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.854936170000000,  0.443869440000000,  0.847526940000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.854936170000000,  0.056130560000000,  0.347526940000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.145063830000000,  0.556130560000000,  0.152473060000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.780719140000000,  0.854669360000000,  0.458047810000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.219280860000000,  0.354669360000000,  0.041952190000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.219280860000000,  0.145330640000000,  0.541952190000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.780719140000000,  0.645330640000000,  0.958047810000000 ]    mass: 15.999400  - symbol: H  # 65    coordinates: [  0.951204760000000,  0.703739350000000,  0.524427910000000 ]    mass: 1.007940  - symbol: H  # 66    coordinates: [  0.048795240000000,  0.203739350000000,  0.975572090000000 ]    mass: 1.007940  - symbol: H  # 67    coordinates: [  0.048795240000000,  0.296260650000000,  0.475572090000000 ]    mass: 1.007940  - symbol: H  # 68    coordinates: [  0.951204760000000,  0.796260650000000,  0.024427910000000 ]    mass: 1.007940  - symbol: H  # 69    coordinates: [  0.157611940000000,  0.026090910000000,  0.602980320000000 ]    mass: 1.007940  - symbol: H  # 70    coordinates: [  0.842388060000000,  0.526090910000000,  0.897019680000000 ]    mass: 1.007940  - symbol: H  # 71    coordinates: [  0.842388060000000,  0.973909090000000,  0.397019680000000 ]    mass: 1.007940  - symbol: H  # 72    coordinates: [  0.157611940000000,  0.473909090000000,  0.102980320000000 ]    mass: 1.007940  - symbol: H  # 73    coordinates: [  0.070743000000000,  0.971236740000000,  0.682397930000000 ]    mass: 1.007940  - symbol: H  # 74    coordinates: [  0.929257000000000,  0.471236740000000,  0.817602070000000 ]    mass: 1.007940  - symbol: H  # 75    coordinates: [  0.929257000000000,  0.028763260000000,  0.317602070000000 ]    mass: 1.007940  - symbol: H  # 76    coordinates: [  0.070743000000000,  0.528763260000000,  0.182397930000000 ]    mass: 1.007940  - symbol: H  # 77    coordinates: [  0.807524310000000,  0.912895000000000,  0.539694880000000 ]    mass: 1.007940  - symbol: H  # 78    coordinates: [  0.192475690000000,  0.412895000000000,  0.960305120000000 ]    mass: 1.007940  - symbol: H  # 79    coordinates: [  0.192475690000000,  0.087105000000000,  0.460305120000000 ]    mass: 1.007940  - symbol: H  # 80    coordinates: [  0.807524310000000,  0.587105000000000,  0.039694880000000 ]    mass: 1.007940  - symbol: H  # 81    coordinates: [  0.646597200000000,  0.859005420000000,  0.377373900000000 ]    mass: 1.007940  - symbol: H  # 82    coordinates: [  0.353402800000000,  0.359005420000000,  0.122626100000000 ]    mass: 1.007940  - symbol: H  # 83    coordinates: [  0.353402800000000,  0.140994580000000,  0.622626100000000 ]    mass: 1.007940  - symbol: H  # 84    coordinates: [  0.646597200000000,  0.640994580000000,  0.877373900000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [     0.105545597351082,     0.000000000000000,     0.083874994118438 ] # a*  - [     0.000000000000000,     0.106616157333208,     0.000000000000000 ] # b*  - [     0.000574107603212,     0.000000000000000,     0.108349351277837 ] # c*unit_cell:  lattice:  - [     9.514641820000000,     0.000000000000000,    -0.050414960000000 ] # a  - [     0.000000000000000,     9.379441399999999,     0.000000000000000 ] # b  - [    -7.365438900000000,     0.000000000000000,     9.268431630000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.618143090000000,  0.807018360000000,  0.101778470000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.381856910000000,  0.307018360000000,  0.398221530000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.381856910000000,  0.192981640000000,  0.898221530000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.618143090000000,  0.692981640000000,  0.601778470000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.021812600000000,  0.451134020000000,  0.628558890000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.978187400000000,  0.951134020000000,  0.871441110000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.978187400000000,  0.548865980000000,  0.371441110000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.021812600000000,  0.048865980000000,  0.128558890000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.286793290000000,  0.777556940000000,  0.690902590000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.713206710000000,  0.277556940000000,  0.809097410000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.713206710000000,  0.222443060000000,  0.309097410000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.286793290000000,  0.722443060000000,  0.190902590000000 ]    mass: 26.981539    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.646675440000000,  0.975312850000000,  0.852721700000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.353324560000000,  0.475312850000000,  0.647278300000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.353324560000000,  0.024687150000000,  0.147278300000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.646675440000000,  0.524687150000000,  0.352721700000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.159019280000000,  0.819500940000000,  0.370506030000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.840980720000000,  0.319500940000000,  0.129493970000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.840980720000000,  0.180499060000000,  0.629493970000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.159019280000000,  0.680499060000000,  0.870506030000000 ]    mass: 30.973762    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.742959380000000,  0.909649030000000,  0.797734030000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.257040620000000,  0.409649030000000,  0.702265970000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.257040620000000,  0.090350970000000,  0.202265970000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.742959380000000,  0.590350970000000,  0.297734030000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.495290850000000,  0.882017400000000,  0.821397670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.504709150000000,  0.382017400000000,  0.678602330000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.504709150000000,  0.117982600000000,  0.178602330000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.495290850000000,  0.617982600000000,  0.321397670000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.780777810000000,  0.995973550000000,  0.019712270000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.219222190000000,  0.495973550000000,  0.480287730000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.219222190000000,  0.004026450000000,  0.980287730000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.780777810000000,  0.504026450000000,  0.519712270000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.432627600000000,  0.622512560000000,  0.722085960000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.567372400000000,  0.122512560000000,  0.777914040000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.567372400000000,  0.377487440000000,  0.277914040000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.432627600000000,  0.877487440000000,  0.222085960000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.284996550000000,  0.768621990000000,  0.340232130000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.715003450000000,  0.268621990000000,  0.159767870000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.715003450000000,  0.231378010000000,  0.659767870000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.284996550000000,  0.731378010000000,  0.840232130000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.083824720000000,  0.970844780000000,  0.301382220000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.916175280000000,  0.470844780000000,  0.198617780000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.916175280000000,  0.029155220000000,  0.698617780000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.083824720000000,  0.529155220000000,  0.801382220000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.994588840000000,  0.722035220000000,  0.305138550000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.005411160000000,  0.222035220000000,  0.194861450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.005411160000000,  0.277964780000000,  0.694861450000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.994588840000000,  0.777964780000000,  0.805138550000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.269762830000000,  0.834850020000000,  0.534177010000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.730237170000000,  0.334850020000000,  0.965822990000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.730237170000000,  0.165149980000000,  0.465822990000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.269762830000000,  0.665149980000000,  0.034177010000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.054498620000000,  0.639187620000000,  0.558527660000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.945501380000000,  0.139187620000000,  0.941472340000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.945501380000000,  0.360812380000000,  0.441472340000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.054498620000000,  0.860812380000000,  0.058527660000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.145063830000000,  0.943869440000000,  0.652473060000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.854936170000000,  0.443869440000000,  0.847526940000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.854936170000000,  0.056130560000000,  0.347526940000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.145063830000000,  0.556130560000000,  0.152473060000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.780719140000000,  0.854669360000000,  0.458047810000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.219280860000000,  0.354669360000000,  0.041952190000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.219280860000000,  0.145330640000000,  0.541952190000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.780719140000000,  0.645330640000000,  0.958047810000000 ]    mass: 15.999400    reduced_to: 64  - symbol: H  # 65    coordinates: [  0.951204760000000,  0.703739350000000,  0.524427910000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 66    coordinates: [  0.048795240000000,  0.203739350000000,  0.975572090000000 ]    mass: 1.007940    reduced_to: 66  - symbol: H  # 67    coordinates: [  0.048795240000000,  0.296260650000000,  0.475572090000000 ]    mass: 1.007940    reduced_to: 67  - symbol: H  # 68    coordinates: [  0.951204760000000,  0.796260650000000,  0.024427910000000 ]    mass: 1.007940    reduced_to: 68  - symbol: H  # 69    coordinates: [  0.157611940000000,  0.026090910000000,  0.602980320000000 ]    mass: 1.007940    reduced_to: 69  - 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symbol: Al # 8    coordinates: [  0.021812600000000,  0.048865980000000,  0.128558890000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.286793290000000,  0.777556940000000,  0.690902590000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.713206710000000,  0.277556940000000,  0.809097410000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.713206710000000,  0.222443060000000,  0.309097410000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.286793290000000,  0.722443060000000,  0.190902590000000 ]    mass: 26.981539    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.646675440000000,  0.975312850000000,  0.852721700000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.353324560000000,  0.475312850000000,  0.647278300000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.353324560000000,  0.024687150000000,  0.147278300000000 ]    mass: 30.973762    reduced_to: 15  - 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symbol: O  # 32    coordinates: [  0.780777810000000,  0.504026450000000,  0.519712270000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.432627600000000,  0.622512560000000,  0.722085960000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.567372400000000,  0.122512560000000,  0.777914040000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.567372400000000,  0.377487440000000,  0.277914040000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.432627600000000,  0.877487440000000,  0.222085960000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.284996550000000,  0.768621990000000,  0.340232130000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.715003450000000,  0.268621990000000,  0.159767870000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.715003450000000,  0.231378010000000,  0.659767870000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.284996550000000,  0.731378010000000,  0.840232130000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.083824720000000,  0.970844780000000,  0.301382220000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.916175280000000,  0.470844780000000,  0.198617780000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.916175280000000,  0.029155220000000,  0.698617780000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.083824720000000,  0.529155220000000,  0.801382220000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.994588840000000,  0.722035220000000,  0.305138550000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.005411160000000,  0.222035220000000,  0.194861450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.005411160000000,  0.277964780000000,  0.694861450000000 ]    mass: 15.999400    reduced_to: 47  - 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symbol: O  # 56    coordinates: [  0.054498620000000,  0.860812380000000,  0.058527660000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.145063830000000,  0.943869440000000,  0.652473060000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.854936170000000,  0.443869440000000,  0.847526940000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.854936170000000,  0.056130560000000,  0.347526940000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.145063830000000,  0.556130560000000,  0.152473060000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.780719140000000,  0.854669360000000,  0.458047810000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.219280860000000,  0.354669360000000,  0.041952190000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.219280860000000,  0.145330640000000,  0.541952190000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.780719140000000,  0.645330640000000,  0.958047810000000 ]    mass: 15.999400    reduced_to: 64  - symbol: H  # 65    coordinates: [  0.951204760000000,  0.703739350000000,  0.524427910000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 66    coordinates: [  0.048795240000000,  0.203739350000000,  0.975572090000000 ]    mass: 1.007940    reduced_to: 66  - symbol: H  # 67    coordinates: [  0.048795240000000,  0.296260650000000,  0.475572090000000 ]    mass: 1.007940    reduced_to: 67  - symbol: H  # 68    coordinates: [  0.951204760000000,  0.796260650000000,  0.024427910000000 ]    mass: 1.007940    reduced_to: 68  - symbol: H  # 69    coordinates: [  0.157611940000000,  0.026090910000000,  0.602980320000000 ]    mass: 1.007940    reduced_to: 69  - symbol: H  # 70    coordinates: [  0.842388060000000,  0.526090910000000,  0.897019680000000 ]    mass: 1.007940    reduced_to: 70  - symbol: H  # 71    coordinates: [  0.842388060000000,  0.973909090000000,  0.397019680000000 ]    mass: 1.007940    reduced_to: 71  - symbol: H  # 72    coordinates: [  0.157611940000000,  0.473909090000000,  0.102980320000000 ]    mass: 1.007940    reduced_to: 72  - symbol: H  # 73    coordinates: [  0.070743000000000,  0.971236740000000,  0.682397930000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 74    coordinates: [  0.929257000000000,  0.471236740000000,  0.817602070000000 ]    mass: 1.007940    reduced_to: 74  - symbol: H  # 75    coordinates: [  0.929257000000000,  0.028763260000000,  0.317602070000000 ]    mass: 1.007940    reduced_to: 75  - symbol: H  # 76    coordinates: [  0.070743000000000,  0.528763260000000,  0.182397930000000 ]    mass: 1.007940    reduced_to: 76  - symbol: H  # 77    coordinates: [  0.807524310000000,  0.912895000000000,  0.539694880000000 ]    mass: 1.007940    reduced_to: 77  - symbol: H  # 78    coordinates: [  0.192475690000000,  0.412895000000000,  0.960305120000000 ]    mass: 1.007940    reduced_to: 78  - symbol: H  # 79    coordinates: [  0.192475690000000,  0.087105000000000,  0.460305120000000 ]    mass: 1.007940    reduced_to: 79  - 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