# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d71c097d-86ba-4d07-898f-8eb3d5205a5d/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 K2Zn2(SO4)3 / P2_13 (198) / materials id 6115](https://mdr.nims.go.jp/datasets/76366d90-451e-4ca9-aa08-db40d83cdc34)

## 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_13"  number: 198  Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.935520950000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.935520950000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.935520950000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.254619440000000,  0.595997080000000,  0.662997640000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.754619440000000,  0.904002920000000,  0.337002360000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.745380560000000,  0.095997080000000,  0.837002360000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.904002920000000,  0.337002360000000,  0.754619440000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.837002360000000,  0.745380560000000,  0.095997080000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.337002360000000,  0.754619440000000,  0.904002920000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.595997080000000,  0.662997640000000,  0.254619440000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.662997640000000,  0.254619440000000,  0.595997080000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.095997080000000,  0.837002360000000,  0.745380560000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.404002920000000,  0.162997640000000,  0.245380560000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.162997640000000,  0.245380560000000,  0.404002920000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.245380560000000,  0.404002920000000,  0.162997640000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.257251010000000,  0.496370930000000,  0.443802630000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.757251010000000,  0.003629070000000,  0.556197370000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.742748990000000,  0.996370930000000,  0.056197370000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.003629070000000,  0.556197370000000,  0.757251010000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.056197370000000,  0.742748990000000,  0.996370930000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.556197370000000,  0.757251010000000,  0.003629070000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.999009020000000,  0.577437540000000,  0.170818360000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.496370930000000,  0.443802630000000,  0.257251010000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.996370930000000,  0.056197370000000,  0.742748990000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.503629070000000,  0.943802630000000,  0.242748990000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.943802630000000,  0.242748990000000,  0.503629070000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.242748990000000,  0.503629070000000,  0.943802630000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.422562460000000,  0.670818360000000,  0.500990980000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.922562460000000,  0.829181640000000,  0.499009020000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.577437540000000,  0.170818360000000,  0.999009020000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.829181640000000,  0.499009020000000,  0.922562460000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.310674510000000,  0.274348180000000,  0.962860330000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.962860330000000,  0.310674510000000,  0.274348180000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.274348180000000,  0.962860330000000,  0.310674510000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.225651820000000,  0.037139670000000,  0.810674510000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.462860330000000,  0.189325490000000,  0.725651820000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.725651820000000,  0.462860330000000,  0.189325490000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.537139670000000,  0.689325490000000,  0.774348180000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.037139670000000,  0.810674510000000,  0.225651820000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.774348180000000,  0.537139670000000,  0.689325490000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.810674510000000,  0.225651820000000,  0.037139670000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.689325490000000,  0.774348180000000,  0.537139670000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.189325490000000,  0.725651820000000,  0.462860330000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.077437540000000,  0.329181640000000,  0.000990980000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.000990980000000,  0.077437540000000,  0.329181640000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.329181640000000,  0.000990980000000,  0.077437540000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.170818360000000,  0.999009020000000,  0.577437540000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.500990980000000,  0.422562460000000,  0.670818360000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.670818360000000,  0.500990980000000,  0.422562460000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.499009020000000,  0.922562460000000,  0.829181640000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.443802630000000,  0.257251010000000,  0.496370930000000 ]    mass: 15.999400  - symbol: S  # 49    coordinates: [  0.281269390000000,  0.623200510000000,  0.519661290000000 ]    mass: 32.065000  - symbol: S  # 50    coordinates: [  0.781269390000000,  0.876799490000000,  0.480338710000000 ]    mass: 32.065000  - symbol: S  # 51    coordinates: [  0.718730610000000,  0.123200510000000,  0.980338710000000 ]    mass: 32.065000  - symbol: S  # 52    coordinates: [  0.876799490000000,  0.480338710000000,  0.781269390000000 ]    mass: 32.065000  - symbol: S  # 53    coordinates: [  0.980338710000000,  0.718730610000000,  0.123200510000000 ]    mass: 32.065000  - symbol: S  # 54    coordinates: [  0.480338710000000,  0.781269390000000,  0.876799490000000 ]    mass: 32.065000  - symbol: S  # 55    coordinates: [  0.623200510000000,  0.519661290000000,  0.281269390000000 ]    mass: 32.065000  - symbol: S  # 56    coordinates: [  0.519661290000000,  0.281269390000000,  0.623200510000000 ]    mass: 32.065000  - symbol: S  # 57    coordinates: [  0.123200510000000,  0.980338710000000,  0.718730610000000 ]    mass: 32.065000  - symbol: S  # 58    coordinates: [  0.218730610000000,  0.376799490000000,  0.019661290000000 ]    mass: 32.065000  - symbol: S  # 59    coordinates: [  0.019661290000000,  0.218730610000000,  0.376799490000000 ]    mass: 32.065000  - symbol: S  # 60    coordinates: [  0.376799490000000,  0.019661290000000,  0.218730610000000 ]    mass: 32.065000  - symbol: K  # 61    coordinates: [  0.685033680000000,  0.185033680000000,  0.314966320000000 ]    mass: 39.098300  - symbol: K  # 62    coordinates: [  0.314966320000000,  0.685033680000000,  0.185033680000000 ]    mass: 39.098300  - symbol: K  # 63    coordinates: [  0.950086290000000,  0.549913710000000,  0.450086290000000 ]    mass: 39.098300  - symbol: K  # 64    coordinates: [  0.185033680000000,  0.314966320000000,  0.685033680000000 ]    mass: 39.098300  - symbol: K  # 65    coordinates: [  0.049913710000000,  0.049913710000000,  0.049913710000000 ]    mass: 39.098300  - symbol: K  # 66    coordinates: [  0.450086290000000,  0.950086290000000,  0.549913710000000 ]    mass: 39.098300  - symbol: K  # 67    coordinates: [  0.549913710000000,  0.450086290000000,  0.950086290000000 ]    mass: 39.098300  - symbol: K  # 68    coordinates: [  0.814966320000000,  0.814966320000000,  0.814966320000000 ]    mass: 39.098300  - symbol: Zn # 69    coordinates: [  0.335672140000000,  0.335672140000000,  0.335672140000000 ]    mass: 65.380000  - symbol: Zn # 70    coordinates: [  0.164327860000000,  0.664327860000000,  0.835672140000000 ]    mass: 65.380000  - symbol: Zn # 71    coordinates: [  0.835672140000000,  0.164327860000000,  0.664327860000000 ]    mass: 65.380000  - symbol: Zn # 72    coordinates: [  0.664327860000000,  0.835672140000000,  0.164327860000000 ]    mass: 65.380000  - symbol: Zn # 73    coordinates: [  0.592005270000000,  0.592005270000000,  0.592005270000000 ]    mass: 65.380000  - symbol: Zn # 74    coordinates: [  0.092005270000000,  0.907994730000000,  0.407994730000000 ]    mass: 65.380000  - symbol: Zn # 75    coordinates: [  0.407994730000000,  0.092005270000000,  0.907994730000000 ]    mass: 65.380000  - symbol: Zn # 76    coordinates: [  0.907994730000000,  0.407994730000000,  0.092005270000000 ]    mass: 65.380000  reciprocal_lattice: # without 2pi  - [     0.100648975029337,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.100648975029337,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.100648975029337 ] # c*unit_cell:  lattice:  - [     9.935520950000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.935520950000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.935520950000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.254619440000000,  0.595997080000000,  0.662997640000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.754619440000000,  0.904002920000000,  0.337002360000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.745380560000000,  0.095997080000000,  0.837002360000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.904002920000000,  0.337002360000000,  0.754619440000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.837002360000000,  0.745380560000000,  0.095997080000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.337002360000000,  0.754619440000000,  0.904002920000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.595997080000000,  0.662997640000000,  0.254619440000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.662997640000000,  0.254619440000000,  0.595997080000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.095997080000000,  0.837002360000000,  0.745380560000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.404002920000000,  0.162997640000000,  0.245380560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.162997640000000,  0.245380560000000,  0.404002920000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.245380560000000,  0.404002920000000,  0.162997640000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.257251010000000,  0.496370930000000,  0.443802630000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.757251010000000,  0.003629070000000,  0.556197370000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.742748990000000,  0.996370930000000,  0.056197370000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.003629070000000,  0.556197370000000,  0.757251010000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.056197370000000,  0.742748990000000,  0.996370930000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.556197370000000,  0.757251010000000,  0.003629070000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.999009020000000,  0.577437540000000,  0.170818360000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.496370930000000,  0.443802630000000,  0.257251010000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.996370930000000,  0.056197370000000,  0.742748990000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.503629070000000,  0.943802630000000,  0.242748990000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.943802630000000,  0.242748990000000,  0.503629070000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.242748990000000,  0.503629070000000,  0.943802630000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.422562460000000,  0.670818360000000,  0.500990980000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.922562460000000,  0.829181640000000,  0.499009020000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.577437540000000,  0.170818360000000,  0.999009020000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.829181640000000,  0.499009020000000,  0.922562460000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.310674510000000,  0.274348180000000,  0.962860330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.962860330000000,  0.310674510000000,  0.274348180000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.274348180000000,  0.962860330000000,  0.310674510000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.225651820000000,  0.037139670000000,  0.810674510000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.462860330000000,  0.189325490000000,  0.725651820000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.725651820000000,  0.462860330000000,  0.189325490000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.537139670000000,  0.689325490000000,  0.774348180000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.037139670000000,  0.810674510000000,  0.225651820000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.774348180000000,  0.537139670000000,  0.689325490000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.810674510000000,  0.225651820000000,  0.037139670000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.689325490000000,  0.774348180000000,  0.537139670000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.189325490000000,  0.725651820000000,  0.462860330000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.077437540000000,  0.329181640000000,  0.000990980000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.000990980000000,  0.077437540000000,  0.329181640000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.329181640000000,  0.000990980000000,  0.077437540000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.170818360000000,  0.999009020000000,  0.577437540000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.500990980000000,  0.422562460000000,  0.670818360000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.670818360000000,  0.500990980000000,  0.422562460000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.499009020000000,  0.922562460000000,  0.829181640000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.443802630000000,  0.257251010000000,  0.496370930000000 ]    mass: 15.999400    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.281269390000000,  0.623200510000000,  0.519661290000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.781269390000000,  0.876799490000000,  0.480338710000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 51    coordinates: [  0.718730610000000,  0.123200510000000,  0.980338710000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.876799490000000,  0.480338710000000,  0.781269390000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.980338710000000,  0.718730610000000,  0.123200510000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.480338710000000,  0.781269390000000,  0.876799490000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 55    coordinates: [  0.623200510000000,  0.519661290000000,  0.281269390000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.519661290000000,  0.281269390000000,  0.623200510000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.123200510000000,  0.980338710000000,  0.718730610000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.218730610000000,  0.376799490000000,  0.019661290000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.019661290000000,  0.218730610000000,  0.376799490000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.376799490000000,  0.019661290000000,  0.218730610000000 ]    mass: 32.065000    reduced_to: 60  - symbol: K  # 61    coordinates: [  0.685033680000000,  0.185033680000000,  0.314966320000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 62    coordinates: [  0.314966320000000,  0.685033680000000,  0.185033680000000 ]    mass: 39.098300    reduced_to: 62  - symbol: K  # 63    coordinates: [  0.950086290000000,  0.549913710000000,  0.450086290000000 ]    mass: 39.098300    reduced_to: 63  - symbol: K  # 64    coordinates: [  0.185033680000000,  0.314966320000000,  0.685033680000000 ]    mass: 39.098300    reduced_to: 64  - symbol: K  # 65    coordinates: [  0.049913710000000,  0.049913710000000,  0.049913710000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 66    coordinates: [  0.450086290000000,  0.950086290000000,  0.549913710000000 ]    mass: 39.098300    reduced_to: 66  - symbol: K  # 67    coordinates: [  0.549913710000000,  0.450086290000000,  0.950086290000000 ]    mass: 39.098300    reduced_to: 67  - symbol: K  # 68    coordinates: [  0.814966320000000,  0.814966320000000,  0.814966320000000 ]    mass: 39.098300    reduced_to: 68  - symbol: Zn # 69    coordinates: [  0.335672140000000,  0.335672140000000,  0.335672140000000 ]    mass: 65.380000    reduced_to: 69  - symbol: Zn # 70    coordinates: [  0.164327860000000,  0.664327860000000,  0.835672140000000 ]    mass: 65.380000    reduced_to: 70  - symbol: Zn # 71    coordinates: [  0.835672140000000,  0.164327860000000,  0.664327860000000 ]    mass: 65.380000    reduced_to: 71  - symbol: Zn # 72    coordinates: [  0.664327860000000,  0.835672140000000,  0.164327860000000 ]    mass: 65.380000    reduced_to: 72  - symbol: Zn # 73    coordinates: [  0.592005270000000,  0.592005270000000,  0.592005270000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 74    coordinates: [  0.092005270000000,  0.907994730000000,  0.407994730000000 ]    mass: 65.380000    reduced_to: 74  - symbol: Zn # 75    coordinates: [  0.407994730000000,  0.092005270000000,  0.907994730000000 ]    mass: 65.380000    reduced_to: 75  - symbol: Zn # 76    coordinates: [  0.907994730000000,  0.407994730000000,  0.092005270000000 ]    mass: 65.380000    reduced_to: 76supercell:  lattice:  - [     9.935520950000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.935520950000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.935520950000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.254619440000000,  0.595997080000000,  0.662997640000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.754619440000000,  0.904002920000000,  0.337002360000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.745380560000000,  0.095997080000000,  0.837002360000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.904002920000000,  0.337002360000000,  0.754619440000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.837002360000000,  0.745380560000000,  0.095997080000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.337002360000000,  0.754619440000000,  0.904002920000000 ]    mass: 15.999400    reduced_to: 6  - 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