# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fba2c752-c0b8-497c-b8e2-af8bcdf38901/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 Ca12Be17O29 / F-43m (216) / materials id 27407](https://mdr.nims.go.jp/datasets/f3c238e5-1f55-4ee8-8c49-aa50ca1bb96e)

## 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: "F-43m"  number: 216  Hall_symbol: "F -4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     6.967448015000000,     6.967448015000000 ] # a  - [     6.967448015000000,     0.000000000000000,     6.967448015000000 ] # b  - [     6.967448015000000,     6.967448015000000,     0.000000000000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.093613410000000,  0.093613410000000,  0.093613410000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.408204230000000,  0.408204230000000,  0.775387310000000 ]    mass: 9.012182  - symbol: Be # 3    coordinates: [  0.408204230000000,  0.775387310000000,  0.408204230000000 ]    mass: 9.012182  - symbol: Be # 4    coordinates: [  0.408204230000000,  0.408204230000000,  0.408204230000000 ]    mass: 9.012182  - symbol: Be # 5    coordinates: [  0.775387310000000,  0.408204230000000,  0.408204230000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.093613410000000,  0.093613410000000,  0.719159770000000 ]    mass: 9.012182  - symbol: Be # 7    coordinates: [  0.093613410000000,  0.719159770000000,  0.093613410000000 ]    mass: 9.012182  - symbol: Be # 8    coordinates: [  0.719159770000000,  0.093613410000000,  0.093613410000000 ]    mass: 9.012182  - symbol: Be # 9    coordinates: [  0.924110610000000,  0.924110610000000,  0.227668170000000 ]    mass: 9.012182  - symbol: Be # 10    coordinates: [  0.924110610000000,  0.227668170000000,  0.924110610000000 ]    mass: 9.012182  - symbol: Be # 11    coordinates: [  0.924110610000000,  0.924110610000000,  0.924110610000000 ]    mass: 9.012182  - symbol: Be # 12    coordinates: [  0.227668170000000,  0.924110610000000,  0.924110610000000 ]    mass: 9.012182  - symbol: Be # 13    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 9.012182  - symbol: Be # 14    coordinates: [  0.162202490000000,  0.612599170000000,  0.612599170000000 ]    mass: 9.012182  - symbol: Be # 15    coordinates: [  0.612599170000000,  0.612599170000000,  0.612599170000000 ]    mass: 9.012182  - symbol: Be # 16    coordinates: [  0.612599170000000,  0.162202490000000,  0.612599170000000 ]    mass: 9.012182  - symbol: Be # 17    coordinates: [  0.612599170000000,  0.612599170000000,  0.162202490000000 ]    mass: 9.012182  - symbol: O  # 18    coordinates: [  0.499340230000000,  0.227972030000000,  0.773347510000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.499340230000000,  0.773347510000000,  0.227972030000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.773347510000000,  0.227972030000000,  0.499340230000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.773347510000000,  0.499340230000000,  0.227972030000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.499340230000000,  0.773347510000000,  0.499340230000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.681063010000000,  0.681063010000000,  0.956810970000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.499340230000000,  0.499340230000000,  0.773347510000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.227972030000000,  0.499340230000000,  0.499340230000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.956810970000000,  0.681063010000000,  0.681063010000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.681063010000000,  0.681063010000000,  0.681063010000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.681063010000000,  0.956810970000000,  0.681063010000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.724874640000000,  0.000681840000000,  0.000681840000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.000681840000000,  0.000681840000000,  0.273761680000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.273761680000000,  0.724874640000000,  0.000681840000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.273761680000000,  0.000681840000000,  0.724874640000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.000681840000000,  0.273761680000000,  0.000681840000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.000681840000000,  0.273761680000000,  0.724874640000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.000681840000000,  0.724874640000000,  0.273761680000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.724874640000000,  0.273761680000000,  0.000681840000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.724874640000000,  0.000681840000000,  0.273761680000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.000681840000000,  0.724874640000000,  0.000681840000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.000681840000000,  0.000681840000000,  0.724874640000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.273761680000000,  0.000681840000000,  0.000681840000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.773347510000000,  0.499340230000000,  0.499340230000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.499340230000000,  0.499340230000000,  0.227972030000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.227972030000000,  0.773347510000000,  0.499340230000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.227972030000000,  0.499340230000000,  0.773347510000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.499340230000000,  0.227972030000000,  0.499340230000000 ]    mass: 15.999400  - symbol: Ca # 47    coordinates: [  0.955962170000000,  0.544037830000000,  0.955962170000000 ]    mass: 40.078000  - symbol: Ca # 48    coordinates: [  0.544037830000000,  0.955962170000000,  0.544037830000000 ]    mass: 40.078000  - symbol: Ca # 49    coordinates: [  0.955962170000000,  0.955962170000000,  0.544037830000000 ]    mass: 40.078000  - symbol: Ca # 50    coordinates: [  0.955962170000000,  0.544037830000000,  0.544037830000000 ]    mass: 40.078000  - symbol: Ca # 51    coordinates: [  0.544037830000000,  0.955962170000000,  0.955962170000000 ]    mass: 40.078000  - symbol: Ca # 52    coordinates: [  0.544037830000000,  0.544037830000000,  0.955962170000000 ]    mass: 40.078000  - symbol: Ca # 53    coordinates: [  0.254197440000000,  0.745802560000000,  0.254197440000000 ]    mass: 40.078000  - symbol: Ca # 54    coordinates: [  0.745802560000000,  0.254197440000000,  0.745802560000000 ]    mass: 40.078000  - symbol: Ca # 55    coordinates: [  0.254197440000000,  0.254197440000000,  0.745802560000000 ]    mass: 40.078000  - symbol: Ca # 56    coordinates: [  0.254197440000000,  0.745802560000000,  0.745802560000000 ]    mass: 40.078000  - symbol: Ca # 57    coordinates: [  0.745802560000000,  0.254197440000000,  0.254197440000000 ]    mass: 40.078000  - symbol: Ca # 58    coordinates: [  0.745802560000000,  0.745802560000000,  0.254197440000000 ]    mass: 40.078000  reciprocal_lattice: # without 2pi  - [    -0.071762286410113,     0.071762286410113,     0.071762286410113 ] # a*  - [     0.071762286410113,    -0.071762286410113,     0.071762286410113 ] # b*  - [     0.071762286410113,     0.071762286410113,    -0.071762286410113 ] # c*unit_cell:  lattice:  - [    13.934896030000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.934896030000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.934896030000001 ] # c  points:  - symbol: Be # 1    coordinates: [  0.093613410000000,  0.093613410000000,  0.093613410000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.591795770000000,  0.591795770000000,  0.408204230000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.591795770000000,  0.408204230000000,  0.591795770000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.408204230000000,  0.408204230000000,  0.408204230000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.408204230000000,  0.591795770000000,  0.591795770000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.906386590000000,  0.906386590000000,  0.093613410000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.906386590000000,  0.093613410000000,  0.906386590000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.093613410000000,  0.906386590000000,  0.906386590000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 9    coordinates: [  0.075889390000000,  0.075889390000000,  0.924110610000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.075889390000000,  0.924110610000000,  0.075889390000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 11    coordinates: [  0.924110610000000,  0.924110610000000,  0.924110610000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.924110610000000,  0.075889390000000,  0.075889390000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 13    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 14    coordinates: [  0.612599170000000,  0.387400830000000,  0.387400830000000 ]    mass: 9.012182    reduced_to: 14  - symbol: Be # 15    coordinates: [  0.612599170000000,  0.112599170000000,  0.112599170000000 ]    mass: 9.012182    reduced_to: 15  - symbol: Be # 16    coordinates: [  0.887400830000000,  0.112599170000000,  0.387400830000000 ]    mass: 9.012182    reduced_to: 16  - symbol: Be # 17    coordinates: [  0.887400830000000,  0.387400830000000,  0.112599170000000 ]    mass: 9.012182    reduced_to: 17  - symbol: Be # 18    coordinates: [  0.093613410000000,  0.593613410000000,  0.593613410000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 19    coordinates: [  0.591795770000000,  0.091795770000000,  0.908204230000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 20    coordinates: [  0.591795770000000,  0.908204230000000,  0.091795770000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 21    coordinates: [  0.408204230000000,  0.908204230000000,  0.908204230000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 22    coordinates: [  0.408204230000000,  0.091795770000000,  0.091795770000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 23    coordinates: [  0.906386590000000,  0.406386590000000,  0.593613410000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 24    coordinates: [  0.906386590000000,  0.593613410000000,  0.406386590000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 25    coordinates: [  0.093613410000000,  0.406386590000000,  0.406386590000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 26    coordinates: [  0.075889390000000,  0.575889390000000,  0.424110610000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 27    coordinates: [  0.075889390000000,  0.424110610000000,  0.575889390000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 28    coordinates: [  0.924110610000000,  0.424110610000000,  0.424110610000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 29    coordinates: [  0.924110610000000,  0.575889390000000,  0.575889390000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 30    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 31    coordinates: [  0.612599170000000,  0.887400830000000,  0.887400830000000 ]    mass: 9.012182    reduced_to: 14  - symbol: Be # 32    coordinates: [  0.612599170000000,  0.612599170000000,  0.612599170000000 ]    mass: 9.012182    reduced_to: 15  - symbol: Be # 33    coordinates: [  0.887400830000000,  0.612599170000000,  0.887400830000000 ]    mass: 9.012182    reduced_to: 16  - symbol: Be # 34    coordinates: [  0.887400830000000,  0.887400830000000,  0.612599170000000 ]    mass: 9.012182    reduced_to: 17  - symbol: Be # 35    coordinates: [  0.593613410000000,  0.093613410000000,  0.593613410000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 36    coordinates: [  0.091795770000000,  0.591795770000000,  0.908204230000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 37    coordinates: [  0.091795770000000,  0.408204230000000,  0.091795770000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 38    coordinates: [  0.908204230000000,  0.408204230000000,  0.908204230000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 39    coordinates: [  0.908204230000000,  0.591795770000000,  0.091795770000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 40    coordinates: [  0.406386590000000,  0.906386590000000,  0.593613410000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 41    coordinates: [  0.406386590000000,  0.093613410000000,  0.406386590000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 42    coordinates: [  0.593613410000000,  0.906386590000000,  0.406386590000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 43    coordinates: [  0.575889390000000,  0.075889390000000,  0.424110610000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 44    coordinates: [  0.575889390000000,  0.924110610000000,  0.575889390000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 45    coordinates: [  0.424110610000000,  0.924110610000000,  0.424110610000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 46    coordinates: [  0.424110610000000,  0.075889390000000,  0.575889390000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 47    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 48    coordinates: [  0.112599170000000,  0.387400830000000,  0.887400830000000 ]    mass: 9.012182    reduced_to: 14  - symbol: Be # 49    coordinates: [  0.112599170000000,  0.112599170000000,  0.612599170000000 ]    mass: 9.012182    reduced_to: 15  - symbol: Be # 50    coordinates: [  0.387400830000000,  0.112599170000000,  0.887400830000000 ]    mass: 9.012182    reduced_to: 16  - symbol: Be # 51    coordinates: [  0.387400830000000,  0.387400830000000,  0.612599170000000 ]    mass: 9.012182    reduced_to: 17  - symbol: Be # 52    coordinates: [  0.593613410000000,  0.593613410000000,  0.093613410000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 53    coordinates: [  0.091795770000000,  0.091795770000000,  0.408204230000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 54    coordinates: [  0.091795770000000,  0.908204230000000,  0.591795770000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 55    coordinates: [  0.908204230000000,  0.908204230000000,  0.408204230000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 56    coordinates: [  0.908204230000000,  0.091795770000000,  0.591795770000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 57    coordinates: [  0.406386590000000,  0.406386590000000,  0.093613410000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 58    coordinates: [  0.406386590000000,  0.593613410000000,  0.906386590000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 59    coordinates: [  0.593613410000000,  0.406386590000000,  0.906386590000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 60    coordinates: [  0.575889390000000,  0.575889390000000,  0.924110610000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 61    coordinates: [  0.575889390000000,  0.424110610000000,  0.075889390000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 62    coordinates: [  0.424110610000000,  0.424110610000000,  0.924110610000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 63    coordinates: [  0.424110610000000,  0.575889390000000,  0.075889390000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 64    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 65    coordinates: [  0.112599170000000,  0.887400830000000,  0.387400830000000 ]    mass: 9.012182    reduced_to: 14  - symbol: Be # 66    coordinates: [  0.112599170000000,  0.612599170000000,  0.112599170000000 ]    mass: 9.012182    reduced_to: 15  - symbol: Be # 67    coordinates: [  0.387400830000000,  0.612599170000000,  0.387400830000000 ]    mass: 9.012182    reduced_to: 16  - symbol: Be # 68    coordinates: [  0.387400830000000,  0.887400830000000,  0.112599170000000 ]    mass: 9.012182    reduced_to: 17  - symbol: O  # 69    coordinates: [  0.000659770000000,  0.136343870000000,  0.363656130000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.000659770000000,  0.363656130000000,  0.136343870000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.863656130000000,  0.136343870000000,  0.500659770000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.863656130000000,  0.500659770000000,  0.136343870000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.636343870000000,  0.999340230000000,  0.136343870000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.818936990000000,  0.318936990000000,  0.181063010000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.636343870000000,  0.136343870000000,  0.999340230000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.499340230000000,  0.363656130000000,  0.363656130000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.681063010000000,  0.318936990000000,  0.318936990000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.681063010000000,  0.181063010000000,  0.181063010000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.818936990000000,  0.181063010000000,  0.318936990000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.000681840000000,  0.362778240000000,  0.362778240000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.637221760000000,  0.137221760000000,  0.500681840000000 ]    mass: 15.999400    reduced_to: 82  - 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symbol: Ca # 219    coordinates: [  0.754197440000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 195  - symbol: Ca # 220    coordinates: [  0.000000000000000,  0.500000000000000,  0.245802560000000 ]    mass: 40.078000    reduced_to: 196  - symbol: Ca # 221    coordinates: [  0.250000000000000,  0.955962170000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 185  - symbol: Ca # 222    coordinates: [  0.250000000000000,  0.544037830000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 186  - symbol: Ca # 223    coordinates: [  0.250000000000000,  0.750000000000000,  0.455962170000000 ]    mass: 40.078000    reduced_to: 187  - symbol: Ca # 224    coordinates: [  0.044037830000000,  0.750000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 188  - symbol: Ca # 225    coordinates: [  0.455962170000000,  0.750000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 189  - symbol: Ca # 226    coordinates: [  0.250000000000000,  0.750000000000000,  0.044037830000000 ]    mass: 40.078000    reduced_to: 190  - symbol: Ca # 227    coordinates: [  0.000000000000000,  0.754197440000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 191  - symbol: Ca # 228    coordinates: [  0.000000000000000,  0.245802560000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 192  - symbol: Ca # 229    coordinates: [  0.000000000000000,  0.000000000000000,  0.254197440000000 ]    mass: 40.078000    reduced_to: 193  - symbol: Ca # 230    coordinates: [  0.245802560000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 194  - symbol: Ca # 231    coordinates: [  0.754197440000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 195  - symbol: Ca # 232    coordinates: [  0.000000000000000,  0.000000000000000,  0.745802560000000 ]    mass: 40.078000    reduced_to: 196supercell:  lattice:  - [    13.934896030000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.934896030000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.934896030000001 ] # c  points:  - symbol: Be # 1    coordinates: [  0.093613410000000,  0.093613410000000,  0.093613410000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.591795770000000,  0.591795770000000,  0.408204230000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.591795770000000,  0.408204230000000,  0.591795770000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.408204230000000,  0.408204230000000,  0.408204230000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.408204230000000,  0.591795770000000,  0.591795770000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.906386590000000,  0.906386590000000,  0.093613410000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.906386590000000,  0.093613410000000,  0.906386590000000 ]    mass: 9.012182    reduced_to: 7  - 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symbol: Be # 40    coordinates: [  0.406386590000000,  0.906386590000000,  0.593613410000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 41    coordinates: [  0.406386590000000,  0.093613410000000,  0.406386590000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 42    coordinates: [  0.593613410000000,  0.906386590000000,  0.406386590000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 43    coordinates: [  0.575889390000000,  0.075889390000000,  0.424110610000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 44    coordinates: [  0.575889390000000,  0.924110610000000,  0.575889390000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 45    coordinates: [  0.424110610000000,  0.924110610000000,  0.424110610000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 46    coordinates: [  0.424110610000000,  0.075889390000000,  0.575889390000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 47    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 48    coordinates: [  0.112599170000000,  0.387400830000000,  0.887400830000000 ]    mass: 9.012182    reduced_to: 14  - symbol: Be # 49    coordinates: [  0.112599170000000,  0.112599170000000,  0.612599170000000 ]    mass: 9.012182    reduced_to: 15  - symbol: Be # 50    coordinates: [  0.387400830000000,  0.112599170000000,  0.887400830000000 ]    mass: 9.012182    reduced_to: 16  - symbol: Be # 51    coordinates: [  0.387400830000000,  0.387400830000000,  0.612599170000000 ]    mass: 9.012182    reduced_to: 17  - symbol: Be # 52    coordinates: [  0.593613410000000,  0.593613410000000,  0.093613410000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 53    coordinates: [  0.091795770000000,  0.091795770000000,  0.408204230000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 54    coordinates: [  0.091795770000000,  0.908204230000000,  0.591795770000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 55    coordinates: [  0.908204230000000,  0.908204230000000,  0.408204230000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 56    coordinates: [  0.908204230000000,  0.091795770000000,  0.591795770000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 57    coordinates: [  0.406386590000000,  0.406386590000000,  0.093613410000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 58    coordinates: [  0.406386590000000,  0.593613410000000,  0.906386590000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 59    coordinates: [  0.593613410000000,  0.406386590000000,  0.906386590000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 60    coordinates: [  0.575889390000000,  0.575889390000000,  0.924110610000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 61    coordinates: [  0.575889390000000,  0.424110610000000,  0.075889390000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 62    coordinates: [  0.424110610000000,  0.424110610000000,  0.924110610000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 63    coordinates: [  0.424110610000000,  0.575889390000000,  0.075889390000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 64    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 65    coordinates: [  0.112599170000000,  0.887400830000000,  0.387400830000000 ]    mass: 9.012182    reduced_to: 14  - symbol: Be # 66    coordinates: [  0.112599170000000,  0.612599170000000,  0.112599170000000 ]    mass: 9.012182    reduced_to: 15  - symbol: Be # 67    coordinates: [  0.387400830000000,  0.612599170000000,  0.387400830000000 ]    mass: 9.012182    reduced_to: 16  - symbol: Be # 68    coordinates: [  0.387400830000000,  0.887400830000000,  0.112599170000000 ]    mass: 9.012182    reduced_to: 17  - symbol: O  # 69    coordinates: [  0.000659770000000,  0.136343870000000,  0.363656130000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.000659770000000,  0.363656130000000,  0.136343870000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.863656130000000,  0.136343870000000,  0.500659770000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.863656130000000,  0.500659770000000,  0.136343870000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.636343870000000,  0.999340230000000,  0.136343870000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.818936990000000,  0.318936990000000,  0.181063010000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.636343870000000,  0.136343870000000,  0.999340230000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.499340230000000,  0.363656130000000,  0.363656130000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.681063010000000,  0.318936990000000,  0.318936990000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.681063010000000,  0.181063010000000,  0.181063010000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.818936990000000,  0.181063010000000,  0.318936990000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.000681840000000,  0.362778240000000,  0.362778240000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.637221760000000,  0.137221760000000,  0.500681840000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.862778240000000,  0.137221760000000,  0.999318160000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.862778240000000,  0.999318160000000,  0.137221760000000 ]    mass: 15.999400    reduced_to: 84  - symbol: O  # 85    coordinates: [  0.637221760000000,  0.500681840000000,  0.137221760000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.499318160000000,  0.362778240000000,  0.137221760000000 ]    mass: 15.999400    reduced_to: 86  - symbol: O  # 87    coordinates: [  0.499318160000000,  0.137221760000000,  0.362778240000000 ]    mass: 15.999400    reduced_to: 87  - 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