# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a53cec90-d5da-40b8-b7df-0cbd5ca98b9c/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 BaSc2O4 / C2/c (15) / materials id 3564](https://mdr.nims.go.jp/datasets/e0e2a9bc-d6f5-4115-989b-2f6bc36f0219)

## 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:  - [     4.906580360000000,    -2.894244050000000,    -0.003214325000000 ] # a  - [     4.906580360000000,     2.894244050000000,    -0.003214325000000 ] # b  - [    -0.026396360000000,     0.000000000000000,    20.490422840000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.481381570000000,  0.179730690000000,  0.375667800000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.820269310000000,  0.518618430000000,  0.124332200000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.518618430000000,  0.820269310000000,  0.624332200000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.179730690000000,  0.481381570000000,  0.875667800000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.081424160000000,  0.918575840000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.918575840000000,  0.081424160000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.610045190000000,  0.864671710000000,  0.248844690000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.135328290000000,  0.389954810000000,  0.251155310000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.389954810000000,  0.135328290000000,  0.751155310000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.864671710000000,  0.610045190000000,  0.748844690000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.412684460000000,  0.724744100000000,  0.376306670000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.275255900000000,  0.587315540000000,  0.123693330000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.587315540000000,  0.275255900000000,  0.623693330000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.724744100000000,  0.412684460000000,  0.876306670000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.600287600000000,  0.705248280000000,  0.496740600000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.294751720000000,  0.399712400000000,  0.003259400000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.031558970000000,  0.755544690000000,  0.619707570000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.244455310000000,  0.968441030000000,  0.880292430000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.968441030000000,  0.244455310000000,  0.380292430000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.755544690000000,  0.031558970000000,  0.119707570000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.705248280000000,  0.600287600000000,  0.996740600000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.399712400000000,  0.294751720000000,  0.503259400000000 ]    mass: 15.999400  - symbol: Sc # 25    coordinates: [  0.287585240000000,  0.040414020000000,  0.446997320000000 ]    mass: 44.955912  - symbol: Sc # 26    coordinates: [  0.959585980000000,  0.712414760000000,  0.053002680000000 ]    mass: 44.955912  - symbol: Sc # 27    coordinates: [  0.712414760000000,  0.959585980000000,  0.553002680000000 ]    mass: 44.955912  - symbol: Sc # 28    coordinates: [  0.040414020000000,  0.287585240000000,  0.946997320000000 ]    mass: 44.955912  - symbol: Sc # 29    coordinates: [  0.617673890000000,  0.377197650000000,  0.069775470000000 ]    mass: 44.955912  - symbol: Sc # 30    coordinates: [  0.622802350000000,  0.382326110000000,  0.430224530000000 ]    mass: 44.955912  - symbol: Sc # 31    coordinates: [  0.382326110000000,  0.622802350000000,  0.930224530000000 ]    mass: 44.955912  - symbol: Sc # 32    coordinates: [  0.377197650000000,  0.617673890000000,  0.569775470000000 ]    mass: 44.955912  - symbol: Sc # 33    coordinates: [  0.282758350000000,  0.054025550000000,  0.305062520000000 ]    mass: 44.955912  - symbol: Sc # 34    coordinates: [  0.945974450000000,  0.717241650000000,  0.194937480000000 ]    mass: 44.955912  - symbol: Sc # 35    coordinates: [  0.717241650000000,  0.945974450000000,  0.694937480000000 ]    mass: 44.955912  - symbol: Sc # 36    coordinates: [  0.054025550000000,  0.282758350000000,  0.805062520000000 ]    mass: 44.955912  - symbol: Ba # 37    coordinates: [  0.278506240000000,  0.051950680000000,  0.138065200000000 ]    mass: 137.327000  - symbol: Ba # 38    coordinates: [  0.948049320000000,  0.721493760000000,  0.361934800000000 ]    mass: 137.327000  - symbol: Ba # 39    coordinates: [  0.721493760000000,  0.948049320000000,  0.861934800000000 ]    mass: 137.327000  - symbol: Ba # 40    coordinates: [  0.051950680000000,  0.278506240000000,  0.638065200000000 ]    mass: 137.327000  - symbol: Ba # 41    coordinates: [  0.613144080000000,  0.386855920000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 42    coordinates: [  0.386855920000000,  0.613144080000000,  0.750000000000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.101904052369987,    -0.172756682353722,     0.000131275770775 ] # a*  - [     0.101904052369987,     0.172756682353722,     0.000131275770775 ] # b*  - [     0.000031971301490,     0.000000000000000,     0.048803328839747 ] # c*unit_cell:  lattice:  - [     9.813160720000001,     0.000000000000000,    -0.006428650000000 ] # a  - [     0.000000000000000,     5.788488100000000,     0.000000000000000 ] # b  - [    -0.026396360000000,     0.000000000000000,    20.490422840000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.330556130000000,  0.849174560000000,  0.375667800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.669443870000000,  0.849174560000000,  0.124332200000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.669443870000000,  0.150825440000000,  0.624332200000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.330556130000000,  0.150825440000000,  0.875667800000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.418575840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.581424160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.737358450000000,  0.127313260000000,  0.248844690000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.262641550000000,  0.127313260000000,  0.251155310000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.262641550000000,  0.872686740000000,  0.751155310000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.737358450000000,  0.872686740000000,  0.748844690000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.568714280000000,  0.156029820000000,  0.376306670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.431285720000000,  0.156029820000000,  0.123693330000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.431285720000000,  0.843970180000000,  0.623693330000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.568714280000000,  0.843970180000000,  0.876306670000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.652767940000000,  0.052480340000000,  0.496740600000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.347232060000000,  0.052480340000000,  0.003259400000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.393551830000000,  0.361992860000000,  0.619707570000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.606448170000000,  0.361992860000000,  0.880292430000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.606448170000000,  0.638007140000000,  0.380292430000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.393551830000000,  0.638007140000000,  0.119707570000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.652767940000000,  0.947519660000000,  0.996740600000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.347232060000000,  0.947519660000000,  0.503259400000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.830556130000000,  0.349174560000000,  0.375667800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.169443870000000,  0.349174560000000,  0.124332200000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.169443870000000,  0.650825440000000,  0.624332200000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.830556130000000,  0.650825440000000,  0.875667800000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.918575840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.081424160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.237358450000000,  0.627313260000000,  0.248844690000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.762641550000000,  0.627313260000000,  0.251155310000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.762641550000000,  0.372686740000000,  0.751155310000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.237358450000000,  0.372686740000000,  0.748844690000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.068714280000000,  0.656029820000000,  0.376306670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.931285720000000,  0.656029820000000,  0.123693330000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.931285720000000,  0.343970180000000,  0.623693330000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.068714280000000,  0.343970180000000,  0.876306670000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.152767940000000,  0.552480340000000,  0.496740600000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.847232060000000,  0.552480340000000,  0.003259400000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.893551830000000,  0.861992860000000,  0.619707570000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.106448170000000,  0.861992860000000,  0.880292430000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.106448170000000,  0.138007140000000,  0.380292430000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.893551830000000,  0.138007140000000,  0.119707570000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.152767940000000,  0.447519660000000,  0.996740600000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.847232060000000,  0.447519660000000,  0.503259400000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Sc # 49    coordinates: [  0.163999630000000,  0.876414390000000,  0.446997320000000 ]    mass: 44.955912    reduced_to: 49  - symbol: Sc # 50    coordinates: [  0.836000370000000,  0.876414390000000,  0.053002680000000 ]    mass: 44.955912    reduced_to: 50  - symbol: Sc # 51    coordinates: [  0.836000370000000,  0.123585610000000,  0.553002680000000 ]    mass: 44.955912    reduced_to: 51  - symbol: Sc # 52    coordinates: [  0.163999630000000,  0.123585610000000,  0.946997320000000 ]    mass: 44.955912    reduced_to: 52  - symbol: Sc # 53    coordinates: [  0.497435770000000,  0.879761880000000,  0.069775470000000 ]    mass: 44.955912    reduced_to: 53  - symbol: Sc # 54    coordinates: [  0.502564230000000,  0.879761880000000,  0.430224530000000 ]    mass: 44.955912    reduced_to: 54  - symbol: Sc # 55    coordinates: [  0.502564230000000,  0.120238120000000,  0.930224530000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 56    coordinates: [  0.497435770000000,  0.120238120000000,  0.569775470000000 ]    mass: 44.955912    reduced_to: 56  - symbol: Sc # 57    coordinates: [  0.168391950000000,  0.885633600000000,  0.305062520000000 ]    mass: 44.955912    reduced_to: 57  - symbol: Sc # 58    coordinates: [  0.831608050000000,  0.885633600000000,  0.194937480000000 ]    mass: 44.955912    reduced_to: 58  - symbol: Sc # 59    coordinates: [  0.831608050000000,  0.114366400000000,  0.694937480000000 ]    mass: 44.955912    reduced_to: 59  - symbol: Sc # 60    coordinates: [  0.168391950000000,  0.114366400000000,  0.805062520000000 ]    mass: 44.955912    reduced_to: 60  - symbol: Sc # 61    coordinates: [  0.663999630000000,  0.376414390000000,  0.446997320000000 ]    mass: 44.955912    reduced_to: 49  - symbol: Sc # 62    coordinates: [  0.336000370000000,  0.376414390000000,  0.053002680000000 ]    mass: 44.955912    reduced_to: 50  - symbol: Sc # 63    coordinates: [  0.336000370000000,  0.623585610000000,  0.553002680000000 ]    mass: 44.955912    reduced_to: 51  - symbol: Sc # 64    coordinates: [  0.663999630000000,  0.623585610000000,  0.946997320000000 ]    mass: 44.955912    reduced_to: 52  - symbol: Sc # 65    coordinates: [  0.997435770000000,  0.379761880000000,  0.069775470000000 ]    mass: 44.955912    reduced_to: 53  - symbol: Sc # 66    coordinates: [  0.002564230000000,  0.379761880000000,  0.430224530000000 ]    mass: 44.955912    reduced_to: 54  - symbol: Sc # 67    coordinates: [  0.002564230000000,  0.620238120000000,  0.930224530000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 68    coordinates: [  0.997435770000000,  0.620238120000000,  0.569775470000000 ]    mass: 44.955912    reduced_to: 56  - symbol: Sc # 69    coordinates: [  0.668391950000000,  0.385633600000000,  0.305062520000000 ]    mass: 44.955912    reduced_to: 57  - symbol: Sc # 70    coordinates: [  0.331608050000000,  0.385633600000000,  0.194937480000000 ]    mass: 44.955912    reduced_to: 58  - symbol: Sc # 71    coordinates: [  0.331608050000000,  0.614366400000000,  0.694937480000000 ]    mass: 44.955912    reduced_to: 59  - symbol: Sc # 72    coordinates: [  0.668391950000000,  0.614366400000000,  0.805062520000000 ]    mass: 44.955912    reduced_to: 60  - symbol: Ba # 73    coordinates: [  0.165228460000000,  0.886722220000000,  0.138065200000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 74    coordinates: [  0.834771540000000,  0.886722220000000,  0.361934800000000 ]    mass: 137.327000    reduced_to: 74  - symbol: Ba # 75    coordinates: [  0.834771540000000,  0.113277780000000,  0.861934800000000 ]    mass: 137.327000    reduced_to: 75  - symbol: Ba # 76    coordinates: [  0.165228460000000,  0.113277780000000,  0.638065200000000 ]    mass: 137.327000    reduced_to: 76  - symbol: Ba # 77    coordinates: [  0.500000000000000,  0.886855920000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 77  - symbol: Ba # 78    coordinates: [  0.500000000000000,  0.113144080000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 78  - symbol: Ba # 79    coordinates: [  0.665228460000000,  0.386722220000000,  0.138065200000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 80    coordinates: [  0.334771540000000,  0.386722220000000,  0.361934800000000 ]    mass: 137.327000    reduced_to: 74  - symbol: Ba # 81    coordinates: [  0.334771540000000,  0.613277780000000,  0.861934800000000 ]    mass: 137.327000    reduced_to: 75  - symbol: Ba # 82    coordinates: [  0.665228460000000,  0.613277780000000,  0.638065200000000 ]    mass: 137.327000    reduced_to: 76  - symbol: Ba # 83    coordinates: [  0.000000000000000,  0.386855920000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 77  - symbol: Ba # 84    coordinates: [  0.000000000000000,  0.613144080000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 78supercell:  lattice:  - [     9.813160720000001,     0.000000000000000,    -0.006428650000000 ] # a  - [     0.000000000000000,     5.788488100000000,     0.000000000000000 ] # b  - [    -0.026396360000000,     0.000000000000000,    20.490422840000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.330556130000000,  0.849174560000000,  0.375667800000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.669443870000000,  0.849174560000000,  0.124332200000000 ]    mass: 15.999400    reduced_to: 2  - 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