# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/da5d76c1-56ef-4bcc-a223-f2f87b83c728/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 Cs2MgH8(CO5)2 / Pbca (61) / materials id 733936](https://mdr.nims.go.jp/datasets/bea0533b-276d-403d-b2c8-ed8ff89a40a2)

## 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: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.545517110000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.422012900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.966600150000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.634197360000000,  0.267951780000000,  0.874387680000000 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.134197360000000,  0.232048220000000,  0.125612320000000 ]    mass: 132.905452  - symbol: Cs # 3    coordinates: [  0.365802640000000,  0.767951780000000,  0.625612320000000 ]    mass: 132.905452  - symbol: Cs # 4    coordinates: [  0.865802640000000,  0.732048220000000,  0.374387680000000 ]    mass: 132.905452  - symbol: Cs # 5    coordinates: [  0.365802640000000,  0.732048220000000,  0.125612320000000 ]    mass: 132.905452  - symbol: Cs # 6    coordinates: [  0.865802640000000,  0.767951780000000,  0.874387680000000 ]    mass: 132.905452  - symbol: Cs # 7    coordinates: [  0.634197360000000,  0.232048220000000,  0.374387680000000 ]    mass: 132.905452  - symbol: Cs # 8    coordinates: [  0.134197360000000,  0.267951780000000,  0.625612320000000 ]    mass: 132.905452  - symbol: Mg # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Mg # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: H  # 13    coordinates: [  0.716984600000000,  0.569357560000000,  0.107625330000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.216984600000000,  0.930642440000000,  0.892374670000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.283015400000000,  0.069357560000000,  0.392374670000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.783015400000000,  0.430642440000000,  0.607625330000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.283015400000000,  0.430642440000000,  0.892374670000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.783015400000000,  0.069357560000000,  0.107625330000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.716984600000000,  0.930642440000000,  0.607625330000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.216984600000000,  0.569357560000000,  0.392374670000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.850873730000000,  0.685577820000000,  0.102160100000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.350873730000000,  0.814422180000000,  0.897839900000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.149126270000000,  0.185577820000000,  0.397839900000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.649126270000000,  0.314422180000000,  0.602160100000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.149126270000000,  0.314422180000000,  0.897839900000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.649126270000000,  0.185577820000000,  0.102160100000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.850873730000000,  0.814422180000000,  0.602160100000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.350873730000000,  0.685577820000000,  0.397839900000000 ]    mass: 1.007940  - symbol: H  # 29    coordinates: [  0.622711510000000,  0.485824920000000,  0.287867150000000 ]    mass: 1.007940  - symbol: H  # 30    coordinates: [  0.122711510000000,  0.014175080000000,  0.712132850000000 ]    mass: 1.007940  - symbol: H  # 31    coordinates: [  0.377288490000000,  0.985824920000000,  0.212132850000000 ]    mass: 1.007940  - symbol: H  # 32    coordinates: [  0.877288490000000,  0.514175080000000,  0.787867150000000 ]    mass: 1.007940  - symbol: H  # 33    coordinates: [  0.377288490000000,  0.514175080000000,  0.712132850000000 ]    mass: 1.007940  - symbol: H  # 34    coordinates: [  0.877288490000000,  0.985824920000000,  0.287867150000000 ]    mass: 1.007940  - symbol: H  # 35    coordinates: [  0.622711510000000,  0.014175080000000,  0.787867150000000 ]    mass: 1.007940  - symbol: H  # 36    coordinates: [  0.122711510000000,  0.485824920000000,  0.212132850000000 ]    mass: 1.007940  - symbol: H  # 37    coordinates: [  0.828232950000000,  0.481006480000000,  0.354767300000000 ]    mass: 1.007940  - symbol: H  # 38    coordinates: [  0.328232950000000,  0.018993520000000,  0.645232700000000 ]    mass: 1.007940  - symbol: H  # 39    coordinates: [  0.171767050000000,  0.981006480000000,  0.145232700000000 ]    mass: 1.007940  - symbol: H  # 40    coordinates: [  0.671767050000000,  0.518993520000000,  0.854767300000000 ]    mass: 1.007940  - symbol: H  # 41    coordinates: [  0.171767050000000,  0.518993520000000,  0.645232700000000 ]    mass: 1.007940  - symbol: H  # 42    coordinates: [  0.671767050000000,  0.981006480000000,  0.354767300000000 ]    mass: 1.007940  - symbol: H  # 43    coordinates: [  0.828232950000000,  0.018993520000000,  0.854767300000000 ]    mass: 1.007940  - symbol: H  # 44    coordinates: [  0.328232950000000,  0.481006480000000,  0.145232700000000 ]    mass: 1.007940  - symbol: C  # 45    coordinates: [  0.653782220000000,  0.114374430000000,  0.622598710000000 ]    mass: 12.010700  - symbol: C  # 46    coordinates: [  0.153782220000000,  0.385625570000000,  0.377401290000000 ]    mass: 12.010700  - symbol: C  # 47    coordinates: [  0.346217780000000,  0.614374430000000,  0.877401290000000 ]    mass: 12.010700  - symbol: C  # 48    coordinates: [  0.846217780000000,  0.885625570000000,  0.122598710000000 ]    mass: 12.010700  - symbol: C  # 49    coordinates: [  0.346217780000000,  0.885625570000000,  0.377401290000000 ]    mass: 12.010700  - symbol: C  # 50    coordinates: [  0.846217780000000,  0.614374430000000,  0.622598710000000 ]    mass: 12.010700  - symbol: C  # 51    coordinates: [  0.653782220000000,  0.385625570000000,  0.122598710000000 ]    mass: 12.010700  - symbol: C  # 52    coordinates: [  0.153782220000000,  0.114374430000000,  0.877401290000000 ]    mass: 12.010700  - symbol: O  # 53    coordinates: [  0.696860530000000,  0.887404800000000,  0.058171630000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.196860530000000,  0.612595200000000,  0.941828370000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.303139470000000,  0.387404800000000,  0.441828370000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.803139470000000,  0.112595200000000,  0.558171630000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.303139470000000,  0.112595200000000,  0.941828370000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.803139470000000,  0.387404800000000,  0.058171630000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.696860530000000,  0.612595200000000,  0.558171630000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.196860530000000,  0.887404800000000,  0.441828370000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.574379110000000,  0.203808510000000,  0.652298200000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.074379110000000,  0.296191490000000,  0.347701800000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.425620890000000,  0.703808510000000,  0.847701800000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.925620890000000,  0.796191490000000,  0.152298200000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.425620890000000,  0.796191490000000,  0.347701800000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.925620890000000,  0.703808510000000,  0.652298200000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.574379110000000,  0.296191490000000,  0.152298200000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.074379110000000,  0.203808510000000,  0.847701800000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.420056380000000,  0.522997170000000,  0.841015360000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.920056380000000,  0.977002830000000,  0.158984640000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.579943620000000,  0.022997170000000,  0.658984640000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.079943620000000,  0.477002830000000,  0.341015360000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.579943620000000,  0.477002830000000,  0.158984640000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.079943620000000,  0.022997170000000,  0.841015360000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.420056380000000,  0.977002830000000,  0.341015360000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.920056380000000,  0.522997170000000,  0.658984640000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.688661810000000,  0.116633590000000,  0.064315140000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.188661810000000,  0.383366410000000,  0.935684860000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.311338190000000,  0.616633590000000,  0.435684860000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.811338190000000,  0.883366410000000,  0.564315140000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.311338190000000,  0.883366410000000,  0.935684860000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.811338190000000,  0.616633590000000,  0.064315140000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.688661810000000,  0.383366410000000,  0.564315140000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.188661810000000,  0.116633590000000,  0.435684860000000 ]    mass: 15.999400  - symbol: O  # 85    coordinates: [  0.675510480000000,  0.008588720000000,  0.860421850000000 ]    mass: 15.999400  - symbol: O  # 86    coordinates: [  0.175510480000000,  0.491411280000000,  0.139578150000000 ]    mass: 15.999400  - symbol: O  # 87    coordinates: [  0.324489520000000,  0.508588720000000,  0.639578150000000 ]    mass: 15.999400  - symbol: O  # 88    coordinates: [  0.824489520000000,  0.991411280000000,  0.360421850000000 ]    mass: 15.999400  - symbol: O  # 89    coordinates: [  0.324489520000000,  0.991411280000000,  0.139578150000000 ]    mass: 15.999400  - symbol: O  # 90    coordinates: [  0.824489520000000,  0.508588720000000,  0.860421850000000 ]    mass: 15.999400  - symbol: O  # 91    coordinates: [  0.675510480000000,  0.491411280000000,  0.360421850000000 ]    mass: 15.999400  - symbol: O  # 92    coordinates: [  0.175510480000000,  0.008588720000000,  0.639578150000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.152776317469591,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.080502250967716,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.077121218240080 ] # c*unit_cell:  lattice:  - [     6.545517110000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.422012900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.966600150000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.634197360000000,  0.267951780000000,  0.874387680000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.134197360000000,  0.232048220000000,  0.125612320000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.365802640000000,  0.767951780000000,  0.625612320000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 4    coordinates: [  0.865802640000000,  0.732048220000000,  0.374387680000000 ]    mass: 132.905452    reduced_to: 4  - symbol: Cs # 5    coordinates: [  0.365802640000000,  0.732048220000000,  0.125612320000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 6    coordinates: [  0.865802640000000,  0.767951780000000,  0.874387680000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Cs # 7    coordinates: [  0.634197360000000,  0.232048220000000,  0.374387680000000 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 8    coordinates: [  0.134197360000000,  0.267951780000000,  0.625612320000000 ]    mass: 132.905452    reduced_to: 8  - symbol: Mg # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 10  - symbol: Mg # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 11  - symbol: Mg # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.716984600000000,  0.569357560000000,  0.107625330000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.216984600000000,  0.930642440000000,  0.892374670000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.283015400000000,  0.069357560000000,  0.392374670000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.783015400000000,  0.430642440000000,  0.607625330000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.283015400000000,  0.430642440000000,  0.892374670000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.783015400000000,  0.069357560000000,  0.107625330000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.716984600000000,  0.930642440000000,  0.607625330000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.216984600000000,  0.569357560000000,  0.392374670000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.850873730000000,  0.685577820000000,  0.102160100000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.350873730000000,  0.814422180000000,  0.897839900000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.149126270000000,  0.185577820000000,  0.397839900000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.649126270000000,  0.314422180000000,  0.602160100000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.149126270000000,  0.314422180000000,  0.897839900000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.649126270000000,  0.185577820000000,  0.102160100000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.850873730000000,  0.814422180000000,  0.602160100000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.350873730000000,  0.685577820000000,  0.397839900000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.622711510000000,  0.485824920000000,  0.287867150000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.122711510000000,  0.014175080000000,  0.712132850000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.377288490000000,  0.985824920000000,  0.212132850000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.877288490000000,  0.514175080000000,  0.787867150000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.377288490000000,  0.514175080000000,  0.712132850000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.877288490000000,  0.985824920000000,  0.287867150000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.622711510000000,  0.014175080000000,  0.787867150000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.122711510000000,  0.485824920000000,  0.212132850000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.828232950000000,  0.481006480000000,  0.354767300000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.328232950000000,  0.018993520000000,  0.645232700000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 39    coordinates: [  0.171767050000000,  0.981006480000000,  0.145232700000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.671767050000000,  0.518993520000000,  0.854767300000000 ]    mass: 1.007940    reduced_to: 40  - symbol: H  # 41    coordinates: [  0.171767050000000,  0.518993520000000,  0.645232700000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.671767050000000,  0.981006480000000,  0.354767300000000 ]    mass: 1.007940    reduced_to: 42  - symbol: H  # 43    coordinates: [  0.828232950000000,  0.018993520000000,  0.854767300000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 44    coordinates: [  0.328232950000000,  0.481006480000000,  0.145232700000000 ]    mass: 1.007940    reduced_to: 44  - symbol: C  # 45    coordinates: [  0.653782220000000,  0.114374430000000,  0.622598710000000 ]    mass: 12.010700    reduced_to: 45  - symbol: C  # 46    coordinates: [  0.153782220000000,  0.385625570000000,  0.377401290000000 ]    mass: 12.010700    reduced_to: 46  - symbol: C  # 47    coordinates: [  0.346217780000000,  0.614374430000000,  0.877401290000000 ]    mass: 12.010700    reduced_to: 47  - symbol: C  # 48    coordinates: [  0.846217780000000,  0.885625570000000,  0.122598710000000 ]    mass: 12.010700    reduced_to: 48  - symbol: C  # 49    coordinates: [  0.346217780000000,  0.885625570000000,  0.377401290000000 ]    mass: 12.010700    reduced_to: 49  - symbol: C  # 50    coordinates: [  0.846217780000000,  0.614374430000000,  0.622598710000000 ]    mass: 12.010700    reduced_to: 50  - symbol: C  # 51    coordinates: [  0.653782220000000,  0.385625570000000,  0.122598710000000 ]    mass: 12.010700    reduced_to: 51  - symbol: C  # 52    coordinates: [  0.153782220000000,  0.114374430000000,  0.877401290000000 ]    mass: 12.010700    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.696860530000000,  0.887404800000000,  0.058171630000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.196860530000000,  0.612595200000000,  0.941828370000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.303139470000000,  0.387404800000000,  0.441828370000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.803139470000000,  0.112595200000000,  0.558171630000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.303139470000000,  0.112595200000000,  0.941828370000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.803139470000000,  0.387404800000000,  0.058171630000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.696860530000000,  0.612595200000000,  0.558171630000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.196860530000000,  0.887404800000000,  0.441828370000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.574379110000000,  0.203808510000000,  0.652298200000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.074379110000000,  0.296191490000000,  0.347701800000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.425620890000000,  0.703808510000000,  0.847701800000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.925620890000000,  0.796191490000000,  0.152298200000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.425620890000000,  0.796191490000000,  0.347701800000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.925620890000000,  0.703808510000000,  0.652298200000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.574379110000000,  0.296191490000000,  0.152298200000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.074379110000000,  0.203808510000000,  0.847701800000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.420056380000000,  0.522997170000000,  0.841015360000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.920056380000000,  0.977002830000000,  0.158984640000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.579943620000000,  0.022997170000000,  0.658984640000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.079943620000000,  0.477002830000000,  0.341015360000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.579943620000000,  0.477002830000000,  0.158984640000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.079943620000000,  0.022997170000000,  0.841015360000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.420056380000000,  0.977002830000000,  0.341015360000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.920056380000000,  0.522997170000000,  0.658984640000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.688661810000000,  0.116633590000000,  0.064315140000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.188661810000000,  0.383366410000000,  0.935684860000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.311338190000000,  0.616633590000000,  0.435684860000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.811338190000000,  0.883366410000000,  0.564315140000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.311338190000000,  0.883366410000000,  0.935684860000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.811338190000000,  0.616633590000000,  0.064315140000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.688661810000000,  0.383366410000000,  0.564315140000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.188661810000000,  0.116633590000000,  0.435684860000000 ]    mass: 15.999400    reduced_to: 84  - symbol: O  # 85    coordinates: [  0.675510480000000,  0.008588720000000,  0.860421850000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.175510480000000,  0.491411280000000,  0.139578150000000 ]    mass: 15.999400    reduced_to: 86  - symbol: O  # 87    coordinates: [  0.324489520000000,  0.508588720000000,  0.639578150000000 ]    mass: 15.999400    reduced_to: 87  - symbol: O  # 88    coordinates: [  0.824489520000000,  0.991411280000000,  0.360421850000000 ]    mass: 15.999400    reduced_to: 88  - symbol: O  # 89    coordinates: [  0.324489520000000,  0.991411280000000,  0.139578150000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.824489520000000,  0.508588720000000,  0.860421850000000 ]    mass: 15.999400    reduced_to: 90  - symbol: O  # 91    coordinates: [  0.675510480000000,  0.491411280000000,  0.360421850000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 92    coordinates: [  0.175510480000000,  0.008588720000000,  0.639578150000000 ]    mass: 15.999400    reduced_to: 92supercell:  lattice:  - [     6.545517110000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.422012900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.966600150000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.634197360000000,  0.267951780000000,  0.874387680000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.134197360000000,  0.232048220000000,  0.125612320000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.365802640000000,  0.767951780000000,  0.625612320000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 4    coordinates: [  0.865802640000000,  0.732048220000000,  0.374387680000000 ]    mass: 132.905452    reduced_to: 4  - symbol: Cs # 5    coordinates: [  0.365802640000000,  0.732048220000000,  0.125612320000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 6    coordinates: [  0.865802640000000,  0.767951780000000,  0.874387680000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Cs # 7    coordinates: [  0.634197360000000,  0.232048220000000,  0.374387680000000 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 8    coordinates: [  0.134197360000000,  0.267951780000000,  0.625612320000000 ]    mass: 132.905452    reduced_to: 8  - symbol: Mg # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 10  - symbol: Mg # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 11  - symbol: Mg # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.716984600000000,  0.569357560000000,  0.107625330000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.216984600000000,  0.930642440000000,  0.892374670000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.283015400000000,  0.069357560000000,  0.392374670000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.783015400000000,  0.430642440000000,  0.607625330000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.283015400000000,  0.430642440000000,  0.892374670000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.783015400000000,  0.069357560000000,  0.107625330000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.716984600000000,  0.930642440000000,  0.607625330000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.216984600000000,  0.569357560000000,  0.392374670000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.850873730000000,  0.685577820000000,  0.102160100000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.350873730000000,  0.814422180000000,  0.897839900000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.149126270000000,  0.185577820000000,  0.397839900000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.649126270000000,  0.314422180000000,  0.602160100000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.149126270000000,  0.314422180000000,  0.897839900000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.649126270000000,  0.185577820000000,  0.102160100000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.850873730000000,  0.814422180000000,  0.602160100000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.350873730000000,  0.685577820000000,  0.397839900000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.622711510000000,  0.485824920000000,  0.287867150000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.122711510000000,  0.014175080000000,  0.712132850000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.377288490000000,  0.985824920000000,  0.212132850000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.877288490000000,  0.514175080000000,  0.787867150000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.377288490000000,  0.514175080000000,  0.712132850000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.877288490000000,  0.985824920000000,  0.287867150000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.622711510000000,  0.014175080000000,  0.787867150000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.122711510000000,  0.485824920000000,  0.212132850000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.828232950000000,  0.481006480000000,  0.354767300000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.328232950000000,  0.018993520000000,  0.645232700000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 39    coordinates: [  0.171767050000000,  0.981006480000000,  0.145232700000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.671767050000000,  0.518993520000000,  0.854767300000000 ]    mass: 1.007940    reduced_to: 40  - symbol: H  # 41    coordinates: [  0.171767050000000,  0.518993520000000,  0.645232700000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.671767050000000,  0.981006480000000,  0.354767300000000 ]    mass: 1.007940    reduced_to: 42  - symbol: H  # 43    coordinates: [  0.828232950000000,  0.018993520000000,  0.854767300000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 44    coordinates: [  0.328232950000000,  0.481006480000000,  0.145232700000000 ]    mass: 1.007940    reduced_to: 44  - symbol: C  # 45    coordinates: [  0.653782220000000,  0.114374430000000,  0.622598710000000 ]    mass: 12.010700    reduced_to: 45  - symbol: C  # 46    coordinates: [  0.153782220000000,  0.385625570000000,  0.377401290000000 ]    mass: 12.010700    reduced_to: 46  - symbol: C  # 47    coordinates: [  0.346217780000000,  0.614374430000000,  0.877401290000000 ]    mass: 12.010700    reduced_to: 47  - symbol: C  # 48    coordinates: [  0.846217780000000,  0.885625570000000,  0.122598710000000 ]    mass: 12.010700    reduced_to: 48  - symbol: C  # 49    coordinates: [  0.346217780000000,  0.885625570000000,  0.377401290000000 ]    mass: 12.010700    reduced_to: 49  - symbol: C  # 50    coordinates: [  0.846217780000000,  0.614374430000000,  0.622598710000000 ]    mass: 12.010700    reduced_to: 50  - symbol: C  # 51    coordinates: [  0.653782220000000,  0.385625570000000,  0.122598710000000 ]    mass: 12.010700    reduced_to: 51  - symbol: C  # 52    coordinates: [  0.153782220000000,  0.114374430000000,  0.877401290000000 ]    mass: 12.010700    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.696860530000000,  0.887404800000000,  0.058171630000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.196860530000000,  0.612595200000000,  0.941828370000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.303139470000000,  0.387404800000000,  0.441828370000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.803139470000000,  0.112595200000000,  0.558171630000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.303139470000000,  0.112595200000000,  0.941828370000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.803139470000000,  0.387404800000000,  0.058171630000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.696860530000000,  0.612595200000000,  0.558171630000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.196860530000000,  0.887404800000000,  0.441828370000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.574379110000000,  0.203808510000000,  0.652298200000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.074379110000000,  0.296191490000000,  0.347701800000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.425620890000000,  0.703808510000000,  0.847701800000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.925620890000000,  0.796191490000000,  0.152298200000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.425620890000000,  0.796191490000000,  0.347701800000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.925620890000000,  0.703808510000000,  0.652298200000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.574379110000000,  0.296191490000000,  0.152298200000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.074379110000000,  0.203808510000000,  0.847701800000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.420056380000000,  0.522997170000000,  0.841015360000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.920056380000000,  0.977002830000000,  0.158984640000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.579943620000000,  0.022997170000000,  0.658984640000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.079943620000000,  0.477002830000000,  0.341015360000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.579943620000000,  0.477002830000000,  0.158984640000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.079943620000000,  0.022997170000000,  0.841015360000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.420056380000000,  0.977002830000000,  0.341015360000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.920056380000000,  0.522997170000000,  0.658984640000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.688661810000000,  0.116633590000000,  0.064315140000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.188661810000000,  0.383366410000000,  0.935684860000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.311338190000000,  0.616633590000000,  0.435684860000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.811338190000000,  0.883366410000000,  0.564315140000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.311338190000000,  0.883366410000000,  0.935684860000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.811338190000000,  0.616633590000000,  0.064315140000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.688661810000000,  0.383366410000000,  0.564315140000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.188661810000000,  0.116633590000000,  0.435684860000000 ]    mass: 15.999400    reduced_to: 84  - symbol: O  # 85    coordinates: [  0.675510480000000,  0.008588720000000,  0.860421850000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.175510480000000,  0.491411280000000,  0.139578150000000 ]    mass: 15.999400    reduced_to: 86  - symbol: O  # 87    coordinates: [  0.324489520000000,  0.508588720000000,  0.639578150000000 ]    mass: 15.999400    reduced_to: 87  - 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