# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3417fb92-cd6b-4c48-a0f3-93f1fe8a1d64/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 Ca5Ta4O15 / P-3c1 (165) / materials id 769610](https://mdr.nims.go.jp/datasets/bfb100d3-50b0-442c-981b-0df7f0032f0e)

## 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: "P-3c1"  number: 165  Hall_symbol: "-P 3 2\"c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.467260180000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.733630080000000,     4.734786200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.197737549999999 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.768306510000000 ]    mass: 40.078000  - symbol: Ca # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.617956320000000 ]    mass: 40.078000  - symbol: Ca # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Ca # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.268306510000000 ]    mass: 40.078000  - symbol: Ca # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.117956320000000 ]    mass: 40.078000  - symbol: Ca # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.882043680000000 ]    mass: 40.078000  - symbol: Ca # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.731693490000000 ]    mass: 40.078000  - symbol: Ca # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.382043680000000 ]    mass: 40.078000  - symbol: Ca # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.231693490000000 ]    mass: 40.078000  - symbol: Ta # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.947358830000000 ]    mass: 180.947880  - symbol: Ta # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.842985770000000 ]    mass: 180.947880  - symbol: Ta # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.657014230000000 ]    mass: 180.947880  - symbol: Ta # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.342985770000000 ]    mass: 180.947880  - symbol: Ta # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.157014230000000 ]    mass: 180.947880  - symbol: Ta # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.447358830000000 ]    mass: 180.947880  - symbol: Ta # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.552641170000000 ]    mass: 180.947880  - symbol: Ta # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.052641170000000 ]    mass: 180.947880  - symbol: O  # 19    coordinates: [  0.339918030000000,  0.268226150000000,  0.193143040000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.321039900000000,  0.226815840000000,  0.904117160000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.321039900000000,  0.094224070000000,  0.404117160000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.339918030000000,  0.071691880000000,  0.693143040000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.731773850000000,  0.660081970000000,  0.693143040000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.773184160000000,  0.678960100000000,  0.404117160000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.905775930000000,  0.678960100000000,  0.904117160000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.928308120000000,  0.660081970000000,  0.193143040000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.071691880000000,  0.731773850000000,  0.306856960000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.731773850000000,  0.071691880000000,  0.193143040000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.094224070000000,  0.773184160000000,  0.595882840000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.226815840000000,  0.905775930000000,  0.095882840000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.773184160000000,  0.094224070000000,  0.904117160000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.905775930000000,  0.226815840000000,  0.404117160000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.268226150000000,  0.928308120000000,  0.806856960000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.928308120000000,  0.268226150000000,  0.693143040000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.071691880000000,  0.339918030000000,  0.806856960000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.094224070000000,  0.321039900000000,  0.095882840000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.226815840000000,  0.321039900000000,  0.595882840000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.268226150000000,  0.339918030000000,  0.306856960000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.660081970000000,  0.928308120000000,  0.306856960000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.678960100000000,  0.905775930000000,  0.595882840000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.678960100000000,  0.773184160000000,  0.095882840000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.660081970000000,  0.731773850000000,  0.806856960000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.182906971147658,     0.105601388753505,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.211202778279619,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.043107652108082 ] # c*unit_cell:  lattice:  - [     5.467260180000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.733630080000000,     4.734786200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.197737549999999 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.768306510000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.617956320000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.268306510000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.117956320000000 ]    mass: 40.078000    reduced_to: 6  - symbol: Ca # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.882043680000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.731693490000000 ]    mass: 40.078000    reduced_to: 8  - symbol: Ca # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.382043680000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.231693490000000 ]    mass: 40.078000    reduced_to: 10  - symbol: Ta # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.947358830000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.842985770000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.657014230000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.342985770000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.157014230000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.447358830000000 ]    mass: 180.947880    reduced_to: 16  - symbol: Ta # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.552641170000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.052641170000000 ]    mass: 180.947880    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.339918030000000,  0.268226150000000,  0.193143040000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.321039900000000,  0.226815840000000,  0.904117160000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.321039900000000,  0.094224070000000,  0.404117160000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.339918030000000,  0.071691880000000,  0.693143040000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.731773850000000,  0.660081970000000,  0.693143040000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.773184160000000,  0.678960100000000,  0.404117160000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.905775930000000,  0.678960100000000,  0.904117160000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.928308120000000,  0.660081970000000,  0.193143040000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.071691880000000,  0.731773850000000,  0.306856960000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.731773850000000,  0.071691880000000,  0.193143040000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.094224070000000,  0.773184160000000,  0.595882840000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.226815840000000,  0.905775930000000,  0.095882840000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.773184160000000,  0.094224070000000,  0.904117160000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.905775930000000,  0.226815840000000,  0.404117160000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.268226150000000,  0.928308120000000,  0.806856960000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.928308120000000,  0.268226150000000,  0.693143040000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.071691880000000,  0.339918030000000,  0.806856960000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.094224070000000,  0.321039900000000,  0.095882840000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.226815840000000,  0.321039900000000,  0.595882840000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.268226150000000,  0.339918030000000,  0.306856960000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.660081970000000,  0.928308120000000,  0.306856960000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.678960100000000,  0.905775930000000,  0.595882840000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.678960100000000,  0.773184160000000,  0.095882840000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.660081970000000,  0.731773850000000,  0.806856960000000 ]    mass: 15.999400    reduced_to: 48supercell:  lattice:  - [     5.467260180000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.733630080000000,     4.734786200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.197737549999999 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.768306510000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.617956320000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.268306510000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.117956320000000 ]    mass: 40.078000    reduced_to: 6  - symbol: Ca # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.882043680000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.731693490000000 ]    mass: 40.078000    reduced_to: 8  - symbol: Ca # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.382043680000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.231693490000000 ]    mass: 40.078000    reduced_to: 10  - symbol: Ta # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.947358830000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.842985770000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.657014230000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.342985770000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.157014230000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.447358830000000 ]    mass: 180.947880    reduced_to: 16  - symbol: Ta # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.552641170000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.052641170000000 ]    mass: 180.947880    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.339918030000000,  0.268226150000000,  0.193143040000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.321039900000000,  0.226815840000000,  0.904117160000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.321039900000000,  0.094224070000000,  0.404117160000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.339918030000000,  0.071691880000000,  0.693143040000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.731773850000000,  0.660081970000000,  0.693143040000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.773184160000000,  0.678960100000000,  0.404117160000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.905775930000000,  0.678960100000000,  0.904117160000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.928308120000000,  0.660081970000000,  0.193143040000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.071691880000000,  0.731773850000000,  0.306856960000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.731773850000000,  0.071691880000000,  0.193143040000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.094224070000000,  0.773184160000000,  0.595882840000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.226815840000000,  0.905775930000000,  0.095882840000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.773184160000000,  0.094224070000000,  0.904117160000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.905775930000000,  0.226815840000000,  0.404117160000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.268226150000000,  0.928308120000000,  0.806856960000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.928308120000000,  0.268226150000000,  0.693143040000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.071691880000000,  0.339918030000000,  0.806856960000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.094224070000000,  0.321039900000000,  0.095882840000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.226815840000000,  0.321039900000000,  0.595882840000000 ]    mass: 15.999400    reduced_to: 43  - 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