# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ae382404-47cb-4977-a4f3-9b00c7e59997/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 NdTa7O19 / P-6c2 (188) / materials id 14676](https://mdr.nims.go.jp/datasets/a1e10cc0-8772-4913-a7f2-667bef994010)

## 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-6c2"  number: 188  Hall_symbol: "P -6c 2"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.217635270000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.108817630000000,     5.384630090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.999019050000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.130542510000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.369457490000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.869457490000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.630542510000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.168624190000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.331375810000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.831375810000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.668624190000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.042172800000000,  0.286493500000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.713506500000000,  0.755679300000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.244320700000000,  0.957827200000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.244320700000000,  0.286493500000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.713506500000000,  0.957827200000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.042172800000000,  0.755679300000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.615598110000000,  0.902253620000000,  0.943123280000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.097746380000000,  0.384401890000000,  0.056876720000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.914717710000000,  0.333410550000000,  0.653409050000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.418692830000000,  0.085282290000000,  0.846590950000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.666589450000000,  0.581307170000000,  0.846590950000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.666589450000000,  0.581307170000000,  0.653409050000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.418692830000000,  0.085282290000000,  0.653409050000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.666589450000000,  0.085282290000000,  0.346590950000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.418692830000000,  0.333410550000000,  0.346590950000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.914717710000000,  0.581307170000000,  0.346590950000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.418692830000000,  0.333410550000000,  0.153409050000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.914717710000000,  0.581307170000000,  0.153409050000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.914717710000000,  0.333410550000000,  0.846590950000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.666589450000000,  0.085282290000000,  0.153409050000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.097746380000000,  0.384401890000000,  0.443123280000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.286655520000000,  0.902253620000000,  0.056876720000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.615598110000000,  0.713344480000000,  0.056876720000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.615598110000000,  0.713344480000000,  0.443123280000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.286655520000000,  0.902253620000000,  0.443123280000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.615598110000000,  0.902253620000000,  0.556876720000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.286655520000000,  0.384401890000000,  0.556876720000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.097746380000000,  0.713344480000000,  0.556876720000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.286655520000000,  0.384401890000000,  0.943123280000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.097746380000000,  0.713344480000000,  0.943123280000000 ]    mass: 15.999400  - symbol: Nd # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000  - symbol: Nd # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000  - symbol: Ta # 41    coordinates: [  0.028689980000000,  0.333691840000000,  0.155972220000000 ]    mass: 180.947880  - symbol: Ta # 42    coordinates: [  0.666308160000000,  0.694998140000000,  0.155972220000000 ]    mass: 180.947880  - symbol: Ta # 43    coordinates: [  0.028689980000000,  0.333691840000000,  0.344027780000000 ]    mass: 180.947880  - symbol: Ta # 44    coordinates: [  0.666308160000000,  0.694998140000000,  0.344027780000000 ]    mass: 180.947880  - symbol: Ta # 45    coordinates: [  0.305001860000000,  0.971310020000000,  0.344027780000000 ]    mass: 180.947880  - symbol: Ta # 46    coordinates: [  0.666308160000000,  0.971310020000000,  0.655972220000000 ]    mass: 180.947880  - symbol: Ta # 47    coordinates: [  0.305001860000000,  0.333691840000000,  0.655972220000000 ]    mass: 180.947880  - symbol: Ta # 48    coordinates: [  0.305001860000000,  0.333691840000000,  0.844027780000000 ]    mass: 180.947880  - symbol: Ta # 49    coordinates: [  0.666308160000000,  0.971310020000000,  0.844027780000000 ]    mass: 180.947880  - symbol: Ta # 50    coordinates: [  0.028689980000000,  0.694998140000000,  0.655972220000000 ]    mass: 180.947880  - symbol: Ta # 51    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 52    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 53    coordinates: [  0.028689980000000,  0.694998140000000,  0.844027780000000 ]    mass: 180.947880  - symbol: Ta # 54    coordinates: [  0.305001860000000,  0.971310020000000,  0.155972220000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.160832849881849,     0.092856889115634,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.185713778529957,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.050002452495289 ] # c*unit_cell:  lattice:  - [     6.217635270000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.108817630000000,     5.384630090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.999019050000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.130542510000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.369457490000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.869457490000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.630542510000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.168624190000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.331375810000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.831375810000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.668624190000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.042172800000000,  0.286493500000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.713506500000000,  0.755679300000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.244320700000000,  0.957827200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.244320700000000,  0.286493500000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.713506500000000,  0.957827200000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.042172800000000,  0.755679300000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.615598110000000,  0.902253620000000,  0.943123280000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.097746380000000,  0.384401890000000,  0.056876720000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.914717710000000,  0.333410550000000,  0.653409050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.418692830000000,  0.085282290000000,  0.846590950000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.666589450000000,  0.581307170000000,  0.846590950000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.666589450000000,  0.581307170000000,  0.653409050000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.418692830000000,  0.085282290000000,  0.653409050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.666589450000000,  0.085282290000000,  0.346590950000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.418692830000000,  0.333410550000000,  0.346590950000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.914717710000000,  0.581307170000000,  0.346590950000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.418692830000000,  0.333410550000000,  0.153409050000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.914717710000000,  0.581307170000000,  0.153409050000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.914717710000000,  0.333410550000000,  0.846590950000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.666589450000000,  0.085282290000000,  0.153409050000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.097746380000000,  0.384401890000000,  0.443123280000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.286655520000000,  0.902253620000000,  0.056876720000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.615598110000000,  0.713344480000000,  0.056876720000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.615598110000000,  0.713344480000000,  0.443123280000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.286655520000000,  0.902253620000000,  0.443123280000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.615598110000000,  0.902253620000000,  0.556876720000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.286655520000000,  0.384401890000000,  0.556876720000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.097746380000000,  0.713344480000000,  0.556876720000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.286655520000000,  0.384401890000000,  0.943123280000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.097746380000000,  0.713344480000000,  0.943123280000000 ]    mass: 15.999400    reduced_to: 38  - symbol: Nd # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 39  - symbol: Nd # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 40  - symbol: Ta # 41    coordinates: [  0.028689980000000,  0.333691840000000,  0.155972220000000 ]    mass: 180.947880    reduced_to: 41  - symbol: Ta # 42    coordinates: [  0.666308160000000,  0.694998140000000,  0.155972220000000 ]    mass: 180.947880    reduced_to: 42  - symbol: Ta # 43    coordinates: [  0.028689980000000,  0.333691840000000,  0.344027780000000 ]    mass: 180.947880    reduced_to: 43  - symbol: Ta # 44    coordinates: [  0.666308160000000,  0.694998140000000,  0.344027780000000 ]    mass: 180.947880    reduced_to: 44  - symbol: Ta # 45    coordinates: [  0.305001860000000,  0.971310020000000,  0.344027780000000 ]    mass: 180.947880    reduced_to: 45  - symbol: Ta # 46    coordinates: [  0.666308160000000,  0.971310020000000,  0.655972220000000 ]    mass: 180.947880    reduced_to: 46  - symbol: Ta # 47    coordinates: [  0.305001860000000,  0.333691840000000,  0.655972220000000 ]    mass: 180.947880    reduced_to: 47  - symbol: Ta # 48    coordinates: [  0.305001860000000,  0.333691840000000,  0.844027780000000 ]    mass: 180.947880    reduced_to: 48  - symbol: Ta # 49    coordinates: [  0.666308160000000,  0.971310020000000,  0.844027780000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 50    coordinates: [  0.028689980000000,  0.694998140000000,  0.655972220000000 ]    mass: 180.947880    reduced_to: 50  - symbol: Ta # 51    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 51  - symbol: Ta # 52    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 52  - symbol: Ta # 53    coordinates: [  0.028689980000000,  0.694998140000000,  0.844027780000000 ]    mass: 180.947880    reduced_to: 53  - symbol: Ta # 54    coordinates: [  0.305001860000000,  0.971310020000000,  0.155972220000000 ]    mass: 180.947880    reduced_to: 54supercell:  lattice:  - [     6.217635270000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.108817630000000,     5.384630090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.999019050000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.130542510000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.369457490000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.869457490000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.630542510000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.168624190000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.331375810000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.831375810000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.668624190000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.042172800000000,  0.286493500000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.713506500000000,  0.755679300000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.244320700000000,  0.957827200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.244320700000000,  0.286493500000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.713506500000000,  0.957827200000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.042172800000000,  0.755679300000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.615598110000000,  0.902253620000000,  0.943123280000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.097746380000000,  0.384401890000000,  0.056876720000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.914717710000000,  0.333410550000000,  0.653409050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.418692830000000,  0.085282290000000,  0.846590950000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.666589450000000,  0.581307170000000,  0.846590950000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.666589450000000,  0.581307170000000,  0.653409050000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.418692830000000,  0.085282290000000,  0.653409050000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.666589450000000,  0.085282290000000,  0.346590950000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.418692830000000,  0.333410550000000,  0.346590950000000 ]    mass: 15.999400    reduced_to: 23  - 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