# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/347e2a99-cf67-4fc7-a68a-9900028d4d7c/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 Tm3B5O12 / Pmna (53) / materials id 558534](https://mdr.nims.go.jp/datasets/0c3f5300-f775-4f51-be22-00ddbdfe0242)

## 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: "Pmna"  number: 53  Hall_symbol: "-P 2ac 2"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    12.741101060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.565228650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.403994839999999 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.864537890000000,  0.997817150000000,  0.806017760000000 ]    mass: 168.934210  - symbol: Tm # 2    coordinates: [  0.632123930000000,  0.000000000000000,  0.000000000000000 ]    mass: 168.934210  - symbol: Tm # 3    coordinates: [  0.135462110000000,  0.002182850000000,  0.193982240000000 ]    mass: 168.934210  - symbol: Tm # 4    coordinates: [  0.135462110000000,  0.997817150000000,  0.806017760000000 ]    mass: 168.934210  - symbol: Tm # 5    coordinates: [  0.132123930000000,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210  - symbol: Tm # 6    coordinates: [  0.364537890000000,  0.997817150000000,  0.693982240000000 ]    mass: 168.934210  - symbol: Tm # 7    coordinates: [  0.364537890000000,  0.002182850000000,  0.306017760000000 ]    mass: 168.934210  - symbol: Tm # 8    coordinates: [  0.864537890000000,  0.002182850000000,  0.193982240000000 ]    mass: 168.934210  - symbol: Tm # 9    coordinates: [  0.367876070000000,  0.000000000000000,  0.000000000000000 ]    mass: 168.934210  - symbol: Tm # 10    coordinates: [  0.867876070000000,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210  - symbol: Tm # 11    coordinates: [  0.635462110000000,  0.002182850000000,  0.306017760000000 ]    mass: 168.934210  - symbol: Tm # 12    coordinates: [  0.635462110000000,  0.997817150000000,  0.693982240000000 ]    mass: 168.934210  - symbol: B  # 13    coordinates: [  0.161695340000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.297972420000000,  0.532721060000000,  0.150737520000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.797972420000000,  0.467278940000000,  0.650737520000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.702027580000000,  0.467278940000000,  0.849262480000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.500000000000000,  0.456821770000000,  0.373208970000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.661695340000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 19    coordinates: [  0.500000000000000,  0.543178230000000,  0.626791030000000 ]    mass: 10.811000  - symbol: B  # 20    coordinates: [  0.000000000000000,  0.543178230000000,  0.873208970000000 ]    mass: 10.811000  - symbol: B  # 21    coordinates: [  0.500000000000000,  0.536503880000000,  0.850475000000000 ]    mass: 10.811000  - symbol: B  # 22    coordinates: [  0.202027580000000,  0.532721060000000,  0.349262480000000 ]    mass: 10.811000  - symbol: B  # 23    coordinates: [  0.338304660000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 24    coordinates: [  0.838304660000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000  - symbol: B  # 25    coordinates: [  0.000000000000000,  0.463496120000000,  0.350475000000000 ]    mass: 10.811000  - symbol: B  # 26    coordinates: [  0.000000000000000,  0.536503880000000,  0.649525000000000 ]    mass: 10.811000  - symbol: B  # 27    coordinates: [  0.797972420000000,  0.532721060000000,  0.349262480000000 ]    mass: 10.811000  - symbol: B  # 28    coordinates: [  0.202027580000000,  0.467278940000000,  0.650737520000000 ]    mass: 10.811000  - symbol: B  # 29    coordinates: [  0.500000000000000,  0.463496120000000,  0.149525000000000 ]    mass: 10.811000  - symbol: B  # 30    coordinates: [  0.297972420000000,  0.467278940000000,  0.849262480000000 ]    mass: 10.811000  - symbol: B  # 31    coordinates: [  0.702027580000000,  0.532721060000000,  0.150737520000000 ]    mass: 10.811000  - symbol: B  # 32    coordinates: [  0.000000000000000,  0.456821770000000,  0.126791030000000 ]    mass: 10.811000  - symbol: O  # 33    coordinates: [  0.766723810000000,  0.307159750000000,  0.935713760000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.766723810000000,  0.692840250000000,  0.064286240000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.403883030000000,  0.334362300000000,  0.425315290000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.761991920000000,  0.359894440000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.238008080000000,  0.640105560000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.594906690000000,  0.337515680000000,  0.854909500000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.594906690000000,  0.662484320000000,  0.145090500000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.696542620000000,  0.761064480000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.795944360000000,  0.219851200000000,  0.348291800000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.094906690000000,  0.662484320000000,  0.354909500000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.303457380000000,  0.238935520000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.266723810000000,  0.307159750000000,  0.564286240000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.733276190000000,  0.692840250000000,  0.435713760000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.405093310000000,  0.337515680000000,  0.854909500000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.204055640000000,  0.780148800000000,  0.651708200000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.750000000000000,  0.660356040000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.596116970000000,  0.334362300000000,  0.425315290000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.733276190000000,  0.307159750000000,  0.564286240000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.094906690000000,  0.337515680000000,  0.645090500000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.704055640000000,  0.219851200000000,  0.151708200000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.905093310000000,  0.662484320000000,  0.354909500000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.750000000000000,  0.339643960000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.295944360000000,  0.219851200000000,  0.151708200000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.096116970000000,  0.665637700000000,  0.925315290000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.405093310000000,  0.662484320000000,  0.145090500000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.250000000000000,  0.660356040000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.403883030000000,  0.665637700000000,  0.574684710000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.000000000000000,  0.761991920000000,  0.140105560000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.233276190000000,  0.692840250000000,  0.064286240000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.696542620000000,  0.738935520000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.905093310000000,  0.337515680000000,  0.645090500000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.241545670000000,  0.069361050000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.596116970000000,  0.665637700000000,  0.574684710000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.000000000000000,  0.238008080000000,  0.859894440000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.295944360000000,  0.780148800000000,  0.848291800000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.903883030000000,  0.665637700000000,  0.925315290000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.795944360000000,  0.780148800000000,  0.651708200000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.303457380000000,  0.261064480000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.758454330000000,  0.569361050000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.233276190000000,  0.307159750000000,  0.935713760000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.096116970000000,  0.334362300000000,  0.074684710000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.500000000000000,  0.758454330000000,  0.930638950000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.000000000000000,  0.241545670000000,  0.430638950000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.250000000000000,  0.339643960000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.204055640000000,  0.219851200000000,  0.348291800000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.704055640000000,  0.780148800000000,  0.848291800000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.266723810000000,  0.692840250000000,  0.435713760000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.903883030000000,  0.334362300000000,  0.074684710000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.078486152436185,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.219047078835799,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.080619188648421 ] # c*unit_cell:  lattice:  - [    12.741101060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.565228650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.403994839999999 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.864537890000000,  0.997817150000000,  0.806017760000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.632123930000000,  0.000000000000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 2  - symbol: Tm # 3    coordinates: [  0.135462110000000,  0.002182850000000,  0.193982240000000 ]    mass: 168.934210    reduced_to: 3  - symbol: Tm # 4    coordinates: [  0.135462110000000,  0.997817150000000,  0.806017760000000 ]    mass: 168.934210    reduced_to: 4  - symbol: Tm # 5    coordinates: [  0.132123930000000,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 6    coordinates: [  0.364537890000000,  0.997817150000000,  0.693982240000000 ]    mass: 168.934210    reduced_to: 6  - symbol: Tm # 7    coordinates: [  0.364537890000000,  0.002182850000000,  0.306017760000000 ]    mass: 168.934210    reduced_to: 7  - symbol: Tm # 8    coordinates: [  0.864537890000000,  0.002182850000000,  0.193982240000000 ]    mass: 168.934210    reduced_to: 8  - symbol: Tm # 9    coordinates: [  0.367876070000000,  0.000000000000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 9  - symbol: Tm # 10    coordinates: [  0.867876070000000,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 11    coordinates: [  0.635462110000000,  0.002182850000000,  0.306017760000000 ]    mass: 168.934210    reduced_to: 11  - symbol: Tm # 12    coordinates: [  0.635462110000000,  0.997817150000000,  0.693982240000000 ]    mass: 168.934210    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.161695340000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.297972420000000,  0.532721060000000,  0.150737520000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.797972420000000,  0.467278940000000,  0.650737520000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.702027580000000,  0.467278940000000,  0.849262480000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.500000000000000,  0.456821770000000,  0.373208970000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.661695340000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.500000000000000,  0.543178230000000,  0.626791030000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.000000000000000,  0.543178230000000,  0.873208970000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.500000000000000,  0.536503880000000,  0.850475000000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.202027580000000,  0.532721060000000,  0.349262480000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.338304660000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.838304660000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 25    coordinates: [  0.000000000000000,  0.463496120000000,  0.350475000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.000000000000000,  0.536503880000000,  0.649525000000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 27    coordinates: [  0.797972420000000,  0.532721060000000,  0.349262480000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.202027580000000,  0.467278940000000,  0.650737520000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 29    coordinates: [  0.500000000000000,  0.463496120000000,  0.149525000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.297972420000000,  0.467278940000000,  0.849262480000000 ]    mass: 10.811000    reduced_to: 30  - symbol: B  # 31    coordinates: [  0.702027580000000,  0.532721060000000,  0.150737520000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.000000000000000,  0.456821770000000,  0.126791030000000 ]    mass: 10.811000    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.766723810000000,  0.307159750000000,  0.935713760000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.766723810000000,  0.692840250000000,  0.064286240000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.403883030000000,  0.334362300000000,  0.425315290000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.761991920000000,  0.359894440000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.238008080000000,  0.640105560000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.594906690000000,  0.337515680000000,  0.854909500000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.594906690000000,  0.662484320000000,  0.145090500000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.696542620000000,  0.761064480000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.795944360000000,  0.219851200000000,  0.348291800000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.094906690000000,  0.662484320000000,  0.354909500000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.303457380000000,  0.238935520000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.266723810000000,  0.307159750000000,  0.564286240000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.733276190000000,  0.692840250000000,  0.435713760000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.405093310000000,  0.337515680000000,  0.854909500000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.204055640000000,  0.780148800000000,  0.651708200000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.750000000000000,  0.660356040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.596116970000000,  0.334362300000000,  0.425315290000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.733276190000000,  0.307159750000000,  0.564286240000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.094906690000000,  0.337515680000000,  0.645090500000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.704055640000000,  0.219851200000000,  0.151708200000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.905093310000000,  0.662484320000000,  0.354909500000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.750000000000000,  0.339643960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.295944360000000,  0.219851200000000,  0.151708200000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.096116970000000,  0.665637700000000,  0.925315290000000 ]    mass: 15.999400    reduced_to: 56  - 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[    12.741101060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.565228650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.403994839999999 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.864537890000000,  0.997817150000000,  0.806017760000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.632123930000000,  0.000000000000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 2  - symbol: Tm # 3    coordinates: [  0.135462110000000,  0.002182850000000,  0.193982240000000 ]    mass: 168.934210    reduced_to: 3  - symbol: Tm # 4    coordinates: [  0.135462110000000,  0.997817150000000,  0.806017760000000 ]    mass: 168.934210    reduced_to: 4  - symbol: Tm # 5    coordinates: [  0.132123930000000,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 6    coordinates: [  0.364537890000000,  0.997817150000000,  0.693982240000000 ]    mass: 168.934210    reduced_to: 6  - 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symbol: O  # 55    coordinates: [  0.295944360000000,  0.219851200000000,  0.151708200000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.096116970000000,  0.665637700000000,  0.925315290000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.405093310000000,  0.662484320000000,  0.145090500000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.250000000000000,  0.660356040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.403883030000000,  0.665637700000000,  0.574684710000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.000000000000000,  0.761991920000000,  0.140105560000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.233276190000000,  0.692840250000000,  0.064286240000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.696542620000000,  0.738935520000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.905093310000000,  0.337515680000000,  0.645090500000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.241545670000000,  0.069361050000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.596116970000000,  0.665637700000000,  0.574684710000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.000000000000000,  0.238008080000000,  0.859894440000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.295944360000000,  0.780148800000000,  0.848291800000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.903883030000000,  0.665637700000000,  0.925315290000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.795944360000000,  0.780148800000000,  0.651708200000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.303457380000000,  0.261064480000000 ]    mass: 15.999400    reduced_to: 70  - 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