# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/38c68058-35d6-439e-b7a7-97803669d26a/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 Al2Cd3(SiO4)3 / Ia-3d (230) / materials id 14047](https://mdr.nims.go.jp/datasets/271111ff-4462-4ad3-8e24-974bd0eea2c4)

## 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: "Ia-3d"  number: 230  Hall_symbol: "-I 4bd 2c 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.922309005000000,     5.922309005000000,     5.922309005000000 ] # a  - [     5.922309005000000,    -5.922309005000000,     5.922309005000000 ] # b  - [     5.922309005000000,     5.922309005000000,    -5.922309005000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.394551060000000,  0.082761840000000,  0.887005860000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.887005860000000,  0.992454800000000,  0.804244020000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.811789220000000,  0.507545200000000,  0.394551060000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.082761840000000,  0.695755980000000,  0.688210780000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.507545200000000,  0.394551060000000,  0.811789220000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.804244020000000,  0.887005860000000,  0.992454800000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.695755980000000,  0.688210780000000,  0.082761840000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.688210780000000,  0.105448940000000,  0.992454800000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.417238160000000,  0.811789220000000,  0.804244020000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.811789220000000,  0.804244020000000,  0.417238160000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.507545200000000,  0.612994140000000,  0.695755980000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.887005860000000,  0.394551060000000,  0.082761840000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.082761840000000,  0.887005860000000,  0.394551060000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.992454800000000,  0.688210780000000,  0.105448940000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.612994140000000,  0.695755980000000,  0.507545200000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.804244020000000,  0.417238160000000,  0.811789220000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.612994140000000,  0.417238160000000,  0.105448940000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.695755980000000,  0.507545200000000,  0.612994140000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.992454800000000,  0.804244020000000,  0.887005860000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.105448940000000,  0.992454800000000,  0.688210780000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.394551060000000,  0.811789220000000,  0.507545200000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.688210780000000,  0.082761840000000,  0.695755980000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.417238160000000,  0.105448940000000,  0.612994140000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.105448940000000,  0.612994140000000,  0.417238160000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.605448940000000,  0.917238160000000,  0.112994140000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.112994140000000,  0.007545200000000,  0.195755980000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.188210780000000,  0.492454800000000,  0.605448940000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.917238160000000,  0.304244020000000,  0.311789220000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.492454800000000,  0.605448940000000,  0.188210780000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.195755980000000,  0.112994140000000,  0.007545200000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.304244020000000,  0.311789220000000,  0.917238160000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.311789220000000,  0.894551060000000,  0.007545200000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.582761840000000,  0.188210780000000,  0.195755980000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.188210780000000,  0.195755980000000,  0.582761840000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.492454800000000,  0.387005860000000,  0.304244020000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.112994140000000,  0.605448940000000,  0.917238160000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.917238160000000,  0.112994140000000,  0.605448940000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.007545200000000,  0.311789220000000,  0.894551060000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.387005860000000,  0.304244020000000,  0.492454800000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.195755980000000,  0.582761840000000,  0.188210780000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.387005860000000,  0.582761840000000,  0.894551060000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.304244020000000,  0.492454800000000,  0.387005860000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.007545200000000,  0.195755980000000,  0.112994140000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.894551060000000,  0.007545200000000,  0.311789220000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.605448940000000,  0.188210780000000,  0.492454800000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.311789220000000,  0.917238160000000,  0.304244020000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.582761840000000,  0.894551060000000,  0.387005860000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.894551060000000,  0.387005860000000,  0.582761840000000 ]    mass: 15.999400  - symbol: Al # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 52    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 53    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 56    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Si # 57    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 28.085500  - symbol: Si # 58    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 28.085500  - symbol: Si # 59    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 28.085500  - symbol: Si # 60    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 28.085500  - symbol: Si # 61    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 28.085500  - symbol: Si # 62    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 28.085500  - symbol: Si # 63    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 28.085500  - symbol: Si # 64    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 28.085500  - symbol: Si # 65    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 28.085500  - symbol: Si # 66    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 28.085500  - symbol: Si # 67    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 28.085500  - symbol: Si # 68    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 28.085500  - symbol: Cd # 69    coordinates: [  0.750000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 112.411000  - symbol: Cd # 70    coordinates: [  0.625000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 112.411000  - symbol: Cd # 71    coordinates: [  0.875000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 112.411000  - symbol: Cd # 72    coordinates: [  0.875000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 112.411000  - symbol: Cd # 73    coordinates: [  0.625000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 112.411000  - symbol: Cd # 74    coordinates: [  0.250000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 112.411000  - symbol: Cd # 75    coordinates: [  0.250000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 112.411000  - symbol: Cd # 76    coordinates: [  0.375000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 112.411000  - symbol: Cd # 77    coordinates: [  0.125000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 112.411000  - symbol: Cd # 78    coordinates: [  0.125000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 112.411000  - symbol: Cd # 79    coordinates: [  0.375000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 112.411000  - symbol: Cd # 80    coordinates: [  0.750000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.084426530189132,     0.084426530189132 ] # a*  - [     0.084426530189132,     0.000000000000000,     0.084426530189132 ] # b*  - [     0.084426530189132,     0.084426530189132,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    11.844618010000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.844618010000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.844618010000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.287608320000000,  0.599397540000000,  0.795153520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.454846480000000,  0.349397540000000,  0.537608320000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.545153520000000,  0.849397540000000,  0.962391680000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.650602460000000,  0.037608320000000,  0.045153520000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.349397540000000,  0.462391680000000,  0.045153520000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.537608320000000,  0.454846480000000,  0.349397540000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.537608320000000,  0.545153520000000,  0.150602460000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.204846480000000,  0.787608320000000,  0.900602460000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.599397540000000,  0.204846480000000,  0.212391680000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.704846480000000,  0.712391680000000,  0.099397540000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.400602460000000,  0.295153520000000,  0.212391680000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.295153520000000,  0.787608320000000,  0.099397540000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.099397540000000,  0.295153520000000,  0.787608320000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.400602460000000,  0.704846480000000,  0.287608320000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.295153520000000,  0.212391680000000,  0.400602460000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.212391680000000,  0.599397540000000,  0.204846480000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.454846480000000,  0.650602460000000,  0.962391680000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.212391680000000,  0.400602460000000,  0.295153520000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.349397540000000,  0.537608320000000,  0.454846480000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.787608320000000,  0.900602460000000,  0.204846480000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.462391680000000,  0.045153520000000,  0.349397540000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.045153520000000,  0.650602460000000,  0.037608320000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.150602460000000,  0.462391680000000,  0.954846480000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.962391680000000,  0.454846480000000,  0.650602460000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.712391680000000,  0.400602460000000,  0.204846480000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.545153520000000,  0.650602460000000,  0.462391680000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.454846480000000,  0.150602460000000,  0.037608320000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.349397540000000,  0.962391680000000,  0.954846480000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.650602460000000,  0.537608320000000,  0.954846480000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.462391680000000,  0.545153520000000,  0.650602460000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.462391680000000,  0.454846480000000,  0.849397540000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.795153520000000,  0.212391680000000,  0.099397540000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.400602460000000,  0.795153520000000,  0.787608320000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.295153520000000,  0.287608320000000,  0.900602460000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.599397540000000,  0.704846480000000,  0.787608320000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.704846480000000,  0.212391680000000,  0.900602460000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.900602460000000,  0.704846480000000,  0.212391680000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.599397540000000,  0.295153520000000,  0.712391680000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.704846480000000,  0.787608320000000,  0.599397540000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.787608320000000,  0.400602460000000,  0.795153520000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.545153520000000,  0.349397540000000,  0.037608320000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.787608320000000,  0.599397540000000,  0.704846480000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.650602460000000,  0.462391680000000,  0.545153520000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.212391680000000,  0.099397540000000,  0.795153520000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.537608320000000,  0.954846480000000,  0.650602460000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.954846480000000,  0.349397540000000,  0.962391680000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.849397540000000,  0.537608320000000,  0.045153520000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.037608320000000,  0.545153520000000,  0.349397540000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.787608320000000,  0.099397540000000,  0.295153520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.954846480000000,  0.849397540000000,  0.037608320000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.045153520000000,  0.349397540000000,  0.462391680000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.150602460000000,  0.537608320000000,  0.545153520000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.849397540000000,  0.962391680000000,  0.545153520000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.037608320000000,  0.954846480000000,  0.849397540000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.037608320000000,  0.045153520000000,  0.650602460000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 56    coordinates: [  0.704846480000000,  0.287608320000000,  0.400602460000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 57    coordinates: [  0.099397540000000,  0.704846480000000,  0.712391680000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.204846480000000,  0.212391680000000,  0.599397540000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 59    coordinates: [  0.900602460000000,  0.795153520000000,  0.712391680000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 60    coordinates: [  0.795153520000000,  0.287608320000000,  0.599397540000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 61    coordinates: [  0.599397540000000,  0.795153520000000,  0.287608320000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.900602460000000,  0.204846480000000,  0.787608320000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 63    coordinates: [  0.795153520000000,  0.712391680000000,  0.900602460000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 64    coordinates: [  0.712391680000000,  0.099397540000000,  0.704846480000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 65    coordinates: [  0.954846480000000,  0.150602460000000,  0.462391680000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.712391680000000,  0.900602460000000,  0.795153520000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 67    coordinates: [  0.849397540000000,  0.037608320000000,  0.954846480000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 68    coordinates: [  0.287608320000000,  0.400602460000000,  0.704846480000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 69    coordinates: [  0.962391680000000,  0.545153520000000,  0.849397540000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.545153520000000,  0.150602460000000,  0.537608320000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 71    coordinates: [  0.650602460000000,  0.962391680000000,  0.454846480000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 72    coordinates: [  0.462391680000000,  0.954846480000000,  0.150602460000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 73    coordinates: [  0.212391680000000,  0.900602460000000,  0.704846480000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 74    coordinates: [  0.045153520000000,  0.150602460000000,  0.962391680000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 75    coordinates: [  0.954846480000000,  0.650602460000000,  0.537608320000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 76    coordinates: [  0.849397540000000,  0.462391680000000,  0.454846480000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 77    coordinates: [  0.150602460000000,  0.037608320000000,  0.454846480000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 78    coordinates: [  0.962391680000000,  0.045153520000000,  0.150602460000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 79    coordinates: [  0.962391680000000,  0.954846480000000,  0.349397540000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 80    coordinates: [  0.295153520000000,  0.712391680000000,  0.599397540000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 81    coordinates: [  0.900602460000000,  0.295153520000000,  0.287608320000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 82    coordinates: [  0.795153520000000,  0.787608320000000,  0.400602460000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 83    coordinates: [  0.099397540000000,  0.204846480000000,  0.287608320000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 84    coordinates: [  0.204846480000000,  0.712391680000000,  0.400602460000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 85    coordinates: [  0.400602460000000,  0.204846480000000,  0.712391680000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 86    coordinates: [  0.099397540000000,  0.795153520000000,  0.212391680000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 87    coordinates: [  0.204846480000000,  0.287608320000000,  0.099397540000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 88    coordinates: [  0.287608320000000,  0.900602460000000,  0.295153520000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 89    coordinates: [  0.045153520000000,  0.849397540000000,  0.537608320000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 90    coordinates: [  0.287608320000000,  0.099397540000000,  0.204846480000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 91    coordinates: [  0.150602460000000,  0.962391680000000,  0.045153520000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 92    coordinates: [  0.712391680000000,  0.599397540000000,  0.295153520000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 93    coordinates: [  0.037608320000000,  0.454846480000000,  0.150602460000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 94    coordinates: [  0.454846480000000,  0.849397540000000,  0.462391680000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 95    coordinates: [  0.349397540000000,  0.037608320000000,  0.545153520000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 96    coordinates: [  0.537608320000000,  0.045153520000000,  0.849397540000000 ]    mass: 15.999400    reduced_to: 48  - symbol: Al # 97    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 97  - symbol: Al # 98    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 98  - symbol: Al # 99    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 99  - symbol: Al # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 100  - symbol: Al # 101    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 101  - symbol: Al # 102    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 102  - 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symbol: Si # 135    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 28.085500    reduced_to: 123  - symbol: Si # 136    coordinates: [  0.125000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 124  - symbol: Cd # 137    coordinates: [  0.375000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 137  - symbol: Cd # 138    coordinates: [  0.250000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 138  - symbol: Cd # 139    coordinates: [  0.250000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 139  - symbol: Cd # 140    coordinates: [  0.500000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 112.411000    reduced_to: 140  - symbol: Cd # 141    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 112.411000    reduced_to: 141  - symbol: Cd # 142    coordinates: [  0.625000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 142  - symbol: Cd # 143    coordinates: [  0.625000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 143  - symbol: Cd # 144    coordinates: [  0.750000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 144  - symbol: Cd # 145    coordinates: [  0.750000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 145  - symbol: Cd # 146    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 146  - symbol: Cd # 147    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 147  - symbol: Cd # 148    coordinates: [  0.375000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 148  - symbol: Cd # 149    coordinates: [  0.875000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 137  - symbol: Cd # 150    coordinates: [  0.750000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 138  - symbol: Cd # 151    coordinates: [  0.750000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 139  - symbol: Cd # 152    coordinates: [  0.000000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 140  - symbol: Cd # 153    coordinates: [  0.000000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 141  - symbol: Cd # 154    coordinates: [  0.125000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 142  - symbol: Cd # 155    coordinates: [  0.125000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 143  - symbol: Cd # 156    coordinates: [  0.250000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 144  - symbol: Cd # 157    coordinates: [  0.250000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 145  - symbol: Cd # 158    coordinates: [  0.000000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 112.411000    reduced_to: 146  - symbol: Cd # 159    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 112.411000    reduced_to: 147  - symbol: Cd # 160    coordinates: [  0.875000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 148supercell:  lattice:  - [    11.844618010000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.844618010000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.844618010000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.287608320000000,  0.599397540000000,  0.795153520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.454846480000000,  0.349397540000000,  0.537608320000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.545153520000000,  0.849397540000000,  0.962391680000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.650602460000000,  0.037608320000000,  0.045153520000000 ]    mass: 15.999400    reduced_to: 4  - 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