# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/51c2b356-fda3-45fe-8243-a02f77f8ddfe/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 Be3As2(H2O5)2 / C2/c (15) / materials id 24570](https://mdr.nims.go.jp/datasets/3a5313ef-ae1d-42e2-a3b0-bce7d22090ac)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.188432750000000,    -2.324613135000000,     0.054923410000000 ] # a  - [     8.188432750000000,     2.324613135000000,     0.054923410000000 ] # b  - [    -0.707310860000000,     0.000000000000000,     9.881411060000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.721606810000000,  0.085847790000000,  0.392811660000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.837339750000000,  0.030831650000000,  0.805984510000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.969168350000000,  0.162660250000000,  0.694015490000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.162660250000000,  0.969168350000000,  0.194015490000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.030831650000000,  0.837339750000000,  0.305984510000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.085847790000000,  0.721606810000000,  0.892811660000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.278393190000000,  0.914152210000000,  0.607188340000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.914152210000000,  0.278393190000000,  0.107188340000000 ]    mass: 1.007940  - symbol: Be # 9    coordinates: [  0.203188910000000,  0.303022590000000,  0.839148800000000 ]    mass: 9.012182  - symbol: Be # 10    coordinates: [  0.696977410000000,  0.796811090000000,  0.660851200000000 ]    mass: 9.012182  - symbol: Be # 11    coordinates: [  0.796811090000000,  0.696977410000000,  0.160851200000000 ]    mass: 9.012182  - symbol: Be # 12    coordinates: [  0.303022590000000,  0.203188910000000,  0.339148800000000 ]    mass: 9.012182  - symbol: Be # 13    coordinates: [  0.688412640000000,  0.311587360000000,  0.250000000000000 ]    mass: 9.012182  - symbol: Be # 14    coordinates: [  0.311587360000000,  0.688412640000000,  0.750000000000000 ]    mass: 9.012182  - symbol: O  # 15    coordinates: [  0.579582590000000,  0.749064090000000,  0.560215950000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.749064090000000,  0.579582590000000,  0.060215950000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.420417410000000,  0.250935910000000,  0.439784050000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.250935910000000,  0.420417410000000,  0.939784050000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.470816940000000,  0.408690320000000,  0.666062160000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.926406320000000,  0.719160380000000,  0.598920140000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.529183060000000,  0.591309680000000,  0.333937840000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.408690320000000,  0.470816940000000,  0.166062160000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.395025910000000,  0.158323750000000,  0.700116500000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.841676250000000,  0.604974090000000,  0.799883500000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.604974090000000,  0.841676250000000,  0.299883500000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.158323750000000,  0.395025910000000,  0.200116500000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.591309680000000,  0.529183060000000,  0.833937840000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.280839620000000,  0.073593680000000,  0.901079860000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.073593680000000,  0.280839620000000,  0.401079860000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.719160380000000,  0.926406320000000,  0.098920140000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.959427210000000,  0.139862310000000,  0.154062910000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.139862310000000,  0.959427210000000,  0.654062910000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.040572790000000,  0.860137690000000,  0.845937090000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.860137690000000,  0.040572790000000,  0.345937090000000 ]    mass: 15.999400  - symbol: As # 35    coordinates: [  0.699780550000000,  0.608011050000000,  0.401312190000000 ]    mass: 74.921600  - symbol: As # 36    coordinates: [  0.608011050000000,  0.699780550000000,  0.901312190000000 ]    mass: 74.921600  - symbol: As # 37    coordinates: [  0.300219450000000,  0.391988950000000,  0.598687810000000 ]    mass: 74.921600  - symbol: As # 38    coordinates: [  0.391988950000000,  0.300219450000000,  0.098687810000000 ]    mass: 74.921600  reciprocal_lattice: # without 2pi  - [     0.061032443132414,    -0.215089552954797,     0.004368698921416 ] # a*  - [     0.061032443132414,     0.215089552954797,     0.004368698921416 ] # b*  - [    -0.000678467857902,     0.000000000000000,     0.101151556821880 ] # c*unit_cell:  lattice:  - [    16.376865500000001,     0.000000000000000,     0.109846820000000 ] # a  - [     0.000000000000000,     4.649226270000000,     0.000000000000000 ] # b  - [    -0.707310860000000,     0.000000000000000,     9.881411060000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.403727300000000,  0.682120490000000,  0.392811660000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.434085700000000,  0.596745950000000,  0.805984510000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.065914300000000,  0.096745950000000,  0.694015490000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.065914300000000,  0.903254050000000,  0.194015490000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.434085700000000,  0.403254050000000,  0.305984510000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.403727300000000,  0.317879510000000,  0.892811660000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.096272700000000,  0.817879510000000,  0.607188340000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.096272700000000,  0.182120490000000,  0.107188340000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.903727300000000,  0.182120490000000,  0.392811660000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.934085700000000,  0.096745950000000,  0.805984510000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 11    coordinates: [  0.565914300000000,  0.596745950000000,  0.694015490000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 12    coordinates: [  0.565914300000000,  0.403254050000000,  0.194015490000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.934085700000000,  0.903254050000000,  0.305984510000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 14    coordinates: [  0.903727300000000,  0.817879510000000,  0.892811660000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 15    coordinates: [  0.596272700000000,  0.317879510000000,  0.607188340000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 16    coordinates: [  0.596272700000000,  0.682120490000000,  0.107188340000000 ]    mass: 1.007940    reduced_to: 8  - symbol: Be # 17    coordinates: [  0.253105750000000,  0.049916840000000,  0.839148800000000 ]    mass: 9.012182    reduced_to: 17  - symbol: Be # 18    coordinates: [  0.246894250000000,  0.549916840000000,  0.660851200000000 ]    mass: 9.012182    reduced_to: 18  - symbol: Be # 19    coordinates: [  0.246894250000000,  0.450083160000000,  0.160851200000000 ]    mass: 9.012182    reduced_to: 19  - symbol: Be # 20    coordinates: [  0.253105750000000,  0.950083160000000,  0.339148800000000 ]    mass: 9.012182    reduced_to: 20  - symbol: Be # 21    coordinates: [  0.000000000000000,  0.311587360000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 21  - symbol: Be # 22    coordinates: [  0.000000000000000,  0.688412640000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 22  - symbol: Be # 23    coordinates: [  0.753105750000000,  0.549916840000000,  0.839148800000000 ]    mass: 9.012182    reduced_to: 17  - symbol: Be # 24    coordinates: [  0.746894250000000,  0.049916840000000,  0.660851200000000 ]    mass: 9.012182    reduced_to: 18  - symbol: Be # 25    coordinates: [  0.746894250000000,  0.950083160000000,  0.160851200000000 ]    mass: 9.012182    reduced_to: 19  - symbol: Be # 26    coordinates: [  0.753105750000000,  0.450083160000000,  0.339148800000000 ]    mass: 9.012182    reduced_to: 20  - symbol: Be # 27    coordinates: [  0.500000000000000,  0.811587360000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 21  - symbol: Be # 28    coordinates: [  0.500000000000000,  0.188412640000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 22  - symbol: O  # 29    coordinates: [  0.164323340000000,  0.584740750000000,  0.560215950000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.164323340000000,  0.415259250000000,  0.060215950000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.335676660000000,  0.915259250000000,  0.439784050000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.335676660000000,  0.084740750000000,  0.939784050000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.439753630000000,  0.968936690000000,  0.666062160000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.322783350000000,  0.396377030000000,  0.598920140000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.060246370000000,  0.531063310000000,  0.333937840000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.439753630000000,  0.031063310000000,  0.166062160000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.276674830000000,  0.881648920000000,  0.700116500000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.223325170000000,  0.381648920000000,  0.799883500000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.223325170000000,  0.618351080000000,  0.299883500000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.276674830000000,  0.118351080000000,  0.200116500000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.060246370000000,  0.468936690000000,  0.833937840000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.177216650000000,  0.896377030000000,  0.901079860000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.177216650000000,  0.103622970000000,  0.401079860000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.322783350000000,  0.603622970000000,  0.098920140000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.049644760000000,  0.090217550000000,  0.154062910000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.049644760000000,  0.909782450000000,  0.654062910000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.450355240000000,  0.409782450000000,  0.845937090000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.450355240000000,  0.590217550000000,  0.345937090000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.664323340000000,  0.084740750000000,  0.560215950000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 50    coordinates: [  0.664323340000000,  0.915259250000000,  0.060215950000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 51    coordinates: [  0.835676660000000,  0.415259250000000,  0.439784050000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 52    coordinates: [  0.835676660000000,  0.584740750000000,  0.939784050000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 53    coordinates: [  0.939753630000000,  0.468936690000000,  0.666062160000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 54    coordinates: [  0.822783350000000,  0.896377030000000,  0.598920140000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 55    coordinates: [  0.560246370000000,  0.031063310000000,  0.333937840000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 56    coordinates: [  0.939753630000000,  0.531063310000000,  0.166062160000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 57    coordinates: [  0.776674830000000,  0.381648920000000,  0.700116500000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 58    coordinates: [  0.723325170000000,  0.881648920000000,  0.799883500000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 59    coordinates: [  0.723325170000000,  0.118351080000000,  0.299883500000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 60    coordinates: [  0.776674830000000,  0.618351080000000,  0.200116500000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 61    coordinates: [  0.560246370000000,  0.968936690000000,  0.833937840000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 62    coordinates: [  0.677216650000000,  0.396377030000000,  0.901079860000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 63    coordinates: [  0.677216650000000,  0.603622970000000,  0.401079860000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 64    coordinates: [  0.822783350000000,  0.103622970000000,  0.098920140000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 65    coordinates: [  0.549644760000000,  0.590217550000000,  0.154062910000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 66    coordinates: [  0.549644760000000,  0.409782450000000,  0.654062910000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 67    coordinates: [  0.950355240000000,  0.909782450000000,  0.845937090000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 68    coordinates: [  0.950355240000000,  0.090217550000000,  0.345937090000000 ]    mass: 15.999400    reduced_to: 48  - symbol: As # 69    coordinates: [  0.153895800000000,  0.454115250000000,  0.401312190000000 ]    mass: 74.921600    reduced_to: 69  - symbol: As # 70    coordinates: [  0.153895800000000,  0.545884750000000,  0.901312190000000 ]    mass: 74.921600    reduced_to: 70  - symbol: As # 71    coordinates: [  0.346104200000000,  0.045884750000000,  0.598687810000000 ]    mass: 74.921600    reduced_to: 71  - symbol: As # 72    coordinates: [  0.346104200000000,  0.954115250000000,  0.098687810000000 ]    mass: 74.921600    reduced_to: 72  - symbol: As # 73    coordinates: [  0.653895800000000,  0.954115250000000,  0.401312190000000 ]    mass: 74.921600    reduced_to: 69  - symbol: As # 74    coordinates: [  0.653895800000000,  0.045884750000000,  0.901312190000000 ]    mass: 74.921600    reduced_to: 70  - symbol: As # 75    coordinates: [  0.846104200000000,  0.545884750000000,  0.598687810000000 ]    mass: 74.921600    reduced_to: 71  - symbol: As # 76    coordinates: [  0.846104200000000,  0.454115250000000,  0.098687810000000 ]    mass: 74.921600    reduced_to: 72supercell:  lattice:  - [    16.376865500000001,     0.000000000000000,     0.109846820000000 ] # a  - [     0.000000000000000,     4.649226270000000,     0.000000000000000 ] # b  - [    -0.707310860000000,     0.000000000000000,     9.881411060000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.403727300000000,  0.682120490000000,  0.392811660000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.434085700000000,  0.596745950000000,  0.805984510000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.065914300000000,  0.096745950000000,  0.694015490000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.065914300000000,  0.903254050000000,  0.194015490000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.434085700000000,  0.403254050000000,  0.305984510000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.403727300000000,  0.317879510000000,  0.892811660000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.096272700000000,  0.817879510000000,  0.607188340000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.096272700000000,  0.182120490000000,  0.107188340000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.903727300000000,  0.182120490000000,  0.392811660000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.934085700000000,  0.096745950000000,  0.805984510000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 11    coordinates: [  0.565914300000000,  0.596745950000000,  0.694015490000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 12    coordinates: [  0.565914300000000,  0.403254050000000,  0.194015490000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.934085700000000,  0.903254050000000,  0.305984510000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 14    coordinates: [  0.903727300000000,  0.817879510000000,  0.892811660000000 ]    mass: 1.007940    reduced_to: 6  - 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