# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e6e248f1-2880-4060-b362-d030b0e4004c/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 Sr3GaO4F / I4/mcm (140) / materials id 6509](https://mdr.nims.go.jp/datasets/4e04f9a8-fb14-4ce3-808a-3a714b68624c)

## 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: "I4/mcm"  number: 140  Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.365011865000000,     3.365011865000000,     5.678031835000000 ] # a  - [     3.365011865000000,    -3.365011865000000,     5.678031835000000 ] # b  - [     3.365011865000000,     3.365011865000000,    -5.678031835000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.504691000000000,  0.004691000000000,  0.797539820000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.792848820000000,  0.292848820000000,  0.797539820000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.495309000000000,  0.995309000000000,  0.202460180000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.292848820000000,  0.495309000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.995309000000000,  0.792848820000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.707151180000000,  0.504691000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.004691000000000,  0.207151180000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.207151180000000,  0.707151180000000,  0.202460180000000 ]    mass: 15.999400  - symbol: F  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: Ga # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 12    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Sr # 13    coordinates: [  0.166140800000000,  0.666140800000000,  0.832281600000000 ]    mass: 87.620000  - symbol: Sr # 14    coordinates: [  0.333859200000000,  0.166140800000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 15    coordinates: [  0.666140800000000,  0.833859200000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 16    coordinates: [  0.833859200000000,  0.333859200000000,  0.167718400000000 ]    mass: 87.620000  - symbol: Sr # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 18    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.148587886182684,     0.088058682045061 ] # a*  - [     0.148587886182684,     0.000000000000000,     0.088058682045061 ] # b*  - [     0.148587886182684,     0.148587886182684,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.730023730000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.730023730000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.356063669999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.648769910000000,  0.148769910000000,  0.355921090000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.148769910000000,  0.648769910000000,  0.144078910000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.851230090000000,  0.351230090000000,  0.144078910000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.351230090000000,  0.148769910000000,  0.144078910000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.648769910000000,  0.851230090000000,  0.144078910000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.148769910000000,  0.351230090000000,  0.355921090000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.851230090000000,  0.648769910000000,  0.355921090000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.351230090000000,  0.851230090000000,  0.355921090000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.148769910000000,  0.648769910000000,  0.855921090000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.648769910000000,  0.148769910000000,  0.644078910000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.351230090000000,  0.851230090000000,  0.644078910000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.851230090000000,  0.648769910000000,  0.644078910000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.148769910000000,  0.351230090000000,  0.644078910000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.648769910000000,  0.851230090000000,  0.855921090000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.351230090000000,  0.148769910000000,  0.855921090000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.851230090000000,  0.351230090000000,  0.855921090000000 ]    mass: 15.999400    reduced_to: 8  - symbol: F  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: Ga # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 21  - symbol: Ga # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 22  - symbol: Ga # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 21  - symbol: Ga # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 22  - symbol: Sr # 25    coordinates: [  0.166140800000000,  0.666140800000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 26    coordinates: [  0.166140800000000,  0.333859200000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 26  - symbol: Sr # 27    coordinates: [  0.333859200000000,  0.166140800000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 27  - symbol: Sr # 28    coordinates: [  0.333859200000000,  0.833859200000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 28  - symbol: Sr # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 29  - symbol: Sr # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 30  - symbol: Sr # 31    coordinates: [  0.666140800000000,  0.166140800000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 32    coordinates: [  0.666140800000000,  0.833859200000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 26  - symbol: Sr # 33    coordinates: [  0.833859200000000,  0.666140800000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 27  - symbol: Sr # 34    coordinates: [  0.833859200000000,  0.333859200000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 28  - symbol: Sr # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 29  - symbol: Sr # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 30supercell:  lattice:  - [    13.460047460000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.460047460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.356063669999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.324384955000000,  0.074384955000000,  0.355921090000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.824384955000000,  0.074384955000000,  0.355921090000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.324384955000000,  0.574384955000000,  0.355921090000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.824384955000000,  0.574384955000000,  0.355921090000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.074384955000000,  0.324384955000000,  0.144078910000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.574384955000000,  0.324384955000000,  0.144078910000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.074384955000000,  0.824384955000000,  0.144078910000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.574384955000000,  0.824384955000000,  0.144078910000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.425615045000000,  0.175615045000000,  0.144078910000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.925615045000000,  0.175615045000000,  0.144078910000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.425615045000000,  0.675615045000000,  0.144078910000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.925615045000000,  0.675615045000000,  0.144078910000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.175615045000000,  0.074384955000000,  0.144078910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.675615045000000,  0.074384955000000,  0.144078910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.175615045000000,  0.574384955000000,  0.144078910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.675615045000000,  0.574384955000000,  0.144078910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.324384955000000,  0.425615045000000,  0.144078910000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.824384955000000,  0.425615045000000,  0.144078910000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.324384955000000,  0.925615045000000,  0.144078910000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.824384955000000,  0.925615045000000,  0.144078910000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.074384955000000,  0.175615045000000,  0.355921090000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.574384955000000,  0.175615045000000,  0.355921090000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.074384955000000,  0.675615045000000,  0.355921090000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.574384955000000,  0.675615045000000,  0.355921090000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.425615045000000,  0.324384955000000,  0.355921090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.925615045000000,  0.324384955000000,  0.355921090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.425615045000000,  0.824384955000000,  0.355921090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.925615045000000,  0.824384955000000,  0.355921090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.175615045000000,  0.425615045000000,  0.355921090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.675615045000000,  0.425615045000000,  0.355921090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.175615045000000,  0.925615045000000,  0.355921090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.675615045000000,  0.925615045000000,  0.355921090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.074384955000000,  0.324384955000000,  0.855921090000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.574384955000000,  0.324384955000000,  0.855921090000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 35    coordinates: [  0.074384955000000,  0.824384955000000,  0.855921090000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 36    coordinates: [  0.574384955000000,  0.824384955000000,  0.855921090000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 37    coordinates: [  0.324384955000000,  0.074384955000000,  0.644078910000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 38    coordinates: [  0.824384955000000,  0.074384955000000,  0.644078910000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 39    coordinates: [  0.324384955000000,  0.574384955000000,  0.644078910000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 40    coordinates: [  0.824384955000000,  0.574384955000000,  0.644078910000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 41    coordinates: [  0.175615045000000,  0.425615045000000,  0.644078910000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.675615045000000,  0.425615045000000,  0.644078910000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 43    coordinates: [  0.175615045000000,  0.925615045000000,  0.644078910000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 44    coordinates: [  0.675615045000000,  0.925615045000000,  0.644078910000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 45    coordinates: [  0.425615045000000,  0.324384955000000,  0.644078910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.925615045000000,  0.324384955000000,  0.644078910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 47    coordinates: [  0.425615045000000,  0.824384955000000,  0.644078910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 48    coordinates: [  0.925615045000000,  0.824384955000000,  0.644078910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 49    coordinates: [  0.074384955000000,  0.175615045000000,  0.644078910000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 50    coordinates: [  0.574384955000000,  0.175615045000000,  0.644078910000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 51    coordinates: [  0.074384955000000,  0.675615045000000,  0.644078910000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 52    coordinates: [  0.574384955000000,  0.675615045000000,  0.644078910000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 53    coordinates: [  0.324384955000000,  0.425615045000000,  0.855921090000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 54    coordinates: [  0.824384955000000,  0.425615045000000,  0.855921090000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 55    coordinates: [  0.324384955000000,  0.925615045000000,  0.855921090000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 56    coordinates: [  0.824384955000000,  0.925615045000000,  0.855921090000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 57    coordinates: [  0.175615045000000,  0.074384955000000,  0.855921090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 58    coordinates: [  0.675615045000000,  0.074384955000000,  0.855921090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 59    coordinates: [  0.175615045000000,  0.574384955000000,  0.855921090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 60    coordinates: [  0.675615045000000,  0.574384955000000,  0.855921090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 61    coordinates: [  0.425615045000000,  0.175615045000000,  0.855921090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 62    coordinates: [  0.925615045000000,  0.175615045000000,  0.855921090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 63    coordinates: [  0.425615045000000,  0.675615045000000,  0.855921090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 64    coordinates: [  0.925615045000000,  0.675615045000000,  0.855921090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: F  # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 69    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 70    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 71    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 72    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 73    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 74    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 75    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 76    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 69  - symbol: Ga # 81    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 82    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 83    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 84    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 85    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 85  - symbol: Ga # 86    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 85  - symbol: Ga # 87    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 85  - symbol: Ga # 88    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 85  - symbol: Ga # 89    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 90    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 91    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 92    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 93    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 85  - symbol: Ga # 94    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 85  - symbol: Ga # 95    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 85  - 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