# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5067b354-218f-47d2-b93a-699f11bcf0d8/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 Nd4GeO8 / Pnma (62) / materials id 559014](https://mdr.nims.go.jp/datasets/1f5d08cd-3b18-4625-908b-97ba1878b32f)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    17.907609030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.440061700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.724147750000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.397190440000000,  0.491027080000000,  0.022901990000000 ]    mass: 144.242000  - symbol: Nd # 2    coordinates: [  0.718222330000000,  0.750000000000000,  0.455917370000000 ]    mass: 144.242000  - symbol: Nd # 3    coordinates: [  0.514108580000000,  0.750000000000000,  0.480770810000000 ]    mass: 144.242000  - symbol: Nd # 4    coordinates: [  0.102809560000000,  0.991027080000000,  0.522901990000000 ]    mass: 144.242000  - symbol: Nd # 5    coordinates: [  0.781777670000000,  0.250000000000000,  0.955917370000000 ]    mass: 144.242000  - symbol: Nd # 6    coordinates: [  0.602809560000000,  0.508972920000000,  0.977098010000000 ]    mass: 144.242000  - symbol: Nd # 7    coordinates: [  0.897190440000000,  0.008972920000000,  0.477098010000000 ]    mass: 144.242000  - symbol: Nd # 8    coordinates: [  0.602809560000000,  0.991027080000000,  0.977098010000000 ]    mass: 144.242000  - symbol: Nd # 9    coordinates: [  0.985891420000000,  0.250000000000000,  0.980770810000000 ]    mass: 144.242000  - symbol: Nd # 10    coordinates: [  0.897190440000000,  0.491027080000000,  0.477098010000000 ]    mass: 144.242000  - symbol: Nd # 11    coordinates: [  0.014108580000000,  0.750000000000000,  0.019229190000000 ]    mass: 144.242000  - symbol: Nd # 12    coordinates: [  0.281777670000000,  0.250000000000000,  0.544082630000000 ]    mass: 144.242000  - symbol: Nd # 13    coordinates: [  0.218222330000000,  0.750000000000000,  0.044082630000000 ]    mass: 144.242000  - symbol: Nd # 14    coordinates: [  0.397190440000000,  0.008972920000000,  0.022901990000000 ]    mass: 144.242000  - symbol: Nd # 15    coordinates: [  0.102809560000000,  0.508972920000000,  0.522901990000000 ]    mass: 144.242000  - symbol: Nd # 16    coordinates: [  0.485891420000000,  0.250000000000000,  0.519229190000000 ]    mass: 144.242000  - symbol: Ge # 17    coordinates: [  0.307990740000000,  0.750000000000000,  0.510592870000000 ]    mass: 72.640000  - symbol: Ge # 18    coordinates: [  0.692009260000000,  0.250000000000000,  0.489407130000000 ]    mass: 72.640000  - symbol: Ge # 19    coordinates: [  0.192009260000000,  0.250000000000000,  0.010592870000000 ]    mass: 72.640000  - symbol: Ge # 20    coordinates: [  0.807990740000000,  0.750000000000000,  0.989407130000000 ]    mass: 72.640000  - symbol: O  # 21    coordinates: [  0.874201980000000,  0.250000000000000,  0.221072660000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.661574450000000,  0.250000000000000,  0.194812200000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.115925620000000,  0.750000000000000,  0.271610180000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.254515810000000,  0.940220620000000,  0.426867200000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.493908700000000,  0.980912140000000,  0.758058110000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.615925620000000,  0.750000000000000,  0.228389820000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.006091300000000,  0.019087860000000,  0.258058110000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.616754500000000,  0.250000000000000,  0.694385530000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.374201980000000,  0.250000000000000,  0.278927340000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.506091300000000,  0.019087860000000,  0.241941890000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.384074380000000,  0.250000000000000,  0.771610180000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.754515810000000,  0.559779380000000,  0.073132800000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.383245500000000,  0.750000000000000,  0.305614470000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.625798020000000,  0.750000000000000,  0.721072660000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.745484190000000,  0.440220620000000,  0.573132800000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.993908700000000,  0.980912140000000,  0.741941890000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.993908700000000,  0.519087860000000,  0.741941890000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.254515810000000,  0.559779380000000,  0.426867200000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.884074380000000,  0.250000000000000,  0.728389820000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.754515810000000,  0.940220620000000,  0.073132800000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.838425550000000,  0.750000000000000,  0.694812200000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.506091300000000,  0.480912140000000,  0.241941890000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.493908700000000,  0.519087860000000,  0.758058110000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.245484190000000,  0.059779380000000,  0.926867200000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.883245500000000,  0.750000000000000,  0.194385530000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.125798020000000,  0.750000000000000,  0.778927340000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.116754500000000,  0.250000000000000,  0.805614470000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.245484190000000,  0.440220620000000,  0.926867200000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.338425550000000,  0.750000000000000,  0.805187800000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.006091300000000,  0.480912140000000,  0.258058110000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.745484190000000,  0.059779380000000,  0.573132800000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.161574450000000,  0.250000000000000,  0.305187800000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.055842184086370,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.134407487507798,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.174698495509659 ] # c*unit_cell:  lattice:  - [    17.907609030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.440061700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.724147750000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.397190440000000,  0.491027080000000,  0.022901990000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.718222330000000,  0.750000000000000,  0.455917370000000 ]    mass: 144.242000    reduced_to: 2  - symbol: Nd # 3    coordinates: [  0.514108580000000,  0.750000000000000,  0.480770810000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.102809560000000,  0.991027080000000,  0.522901990000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.781777670000000,  0.250000000000000,  0.955917370000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.602809560000000,  0.508972920000000,  0.977098010000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 7    coordinates: [  0.897190440000000,  0.008972920000000,  0.477098010000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.602809560000000,  0.991027080000000,  0.977098010000000 ]    mass: 144.242000    reduced_to: 8  - symbol: Nd # 9    coordinates: [  0.985891420000000,  0.250000000000000,  0.980770810000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 10    coordinates: [  0.897190440000000,  0.491027080000000,  0.477098010000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 11    coordinates: [  0.014108580000000,  0.750000000000000,  0.019229190000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 12    coordinates: [  0.281777670000000,  0.250000000000000,  0.544082630000000 ]    mass: 144.242000    reduced_to: 12  - symbol: Nd # 13    coordinates: [  0.218222330000000,  0.750000000000000,  0.044082630000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 14    coordinates: [  0.397190440000000,  0.008972920000000,  0.022901990000000 ]    mass: 144.242000    reduced_to: 14  - symbol: Nd # 15    coordinates: [  0.102809560000000,  0.508972920000000,  0.522901990000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 16    coordinates: [  0.485891420000000,  0.250000000000000,  0.519229190000000 ]    mass: 144.242000    reduced_to: 16  - symbol: Ge # 17    coordinates: [  0.307990740000000,  0.750000000000000,  0.510592870000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 18    coordinates: [  0.692009260000000,  0.250000000000000,  0.489407130000000 ]    mass: 72.640000    reduced_to: 18  - symbol: Ge # 19    coordinates: [  0.192009260000000,  0.250000000000000,  0.010592870000000 ]    mass: 72.640000    reduced_to: 19  - symbol: Ge # 20    coordinates: [  0.807990740000000,  0.750000000000000,  0.989407130000000 ]    mass: 72.640000    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.874201980000000,  0.250000000000000,  0.221072660000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.661574450000000,  0.250000000000000,  0.194812200000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.115925620000000,  0.750000000000000,  0.271610180000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.254515810000000,  0.940220620000000,  0.426867200000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.493908700000000,  0.980912140000000,  0.758058110000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.615925620000000,  0.750000000000000,  0.228389820000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.006091300000000,  0.019087860000000,  0.258058110000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.616754500000000,  0.250000000000000,  0.694385530000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.374201980000000,  0.250000000000000,  0.278927340000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.506091300000000,  0.019087860000000,  0.241941890000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.384074380000000,  0.250000000000000,  0.771610180000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.754515810000000,  0.559779380000000,  0.073132800000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.383245500000000,  0.750000000000000,  0.305614470000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.625798020000000,  0.750000000000000,  0.721072660000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.745484190000000,  0.440220620000000,  0.573132800000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.993908700000000,  0.980912140000000,  0.741941890000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.993908700000000,  0.519087860000000,  0.741941890000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.254515810000000,  0.559779380000000,  0.426867200000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.884074380000000,  0.250000000000000,  0.728389820000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.754515810000000,  0.940220620000000,  0.073132800000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.838425550000000,  0.750000000000000,  0.694812200000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.506091300000000,  0.480912140000000,  0.241941890000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.493908700000000,  0.519087860000000,  0.758058110000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.245484190000000,  0.059779380000000,  0.926867200000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.883245500000000,  0.750000000000000,  0.194385530000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.125798020000000,  0.750000000000000,  0.778927340000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.116754500000000,  0.250000000000000,  0.805614470000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.245484190000000,  0.440220620000000,  0.926867200000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.338425550000000,  0.750000000000000,  0.805187800000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.006091300000000,  0.480912140000000,  0.258058110000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.745484190000000,  0.059779380000000,  0.573132800000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.161574450000000,  0.250000000000000,  0.305187800000000 ]    mass: 15.999400    reduced_to: 52supercell:  lattice:  - [    17.907609030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.440061700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.448295500000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.397190440000000,  0.491027080000000,  0.011450995000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.397190440000000,  0.491027080000000,  0.511450995000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 3    coordinates: [  0.718222330000000,  0.750000000000000,  0.227958685000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.718222330000000,  0.750000000000000,  0.727958685000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 5    coordinates: [  0.514108580000000,  0.750000000000000,  0.240385405000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.514108580000000,  0.750000000000000,  0.740385405000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 7    coordinates: [  0.102809560000000,  0.991027080000000,  0.261450995000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.102809560000000,  0.991027080000000,  0.761450995000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 9    coordinates: [  0.781777670000000,  0.250000000000000,  0.477958685000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 10    coordinates: [  0.781777670000000,  0.250000000000000,  0.977958685000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 11    coordinates: [  0.602809560000000,  0.508972920000000,  0.488549005000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 12    coordinates: [  0.602809560000000,  0.508972920000000,  0.988549005000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 13    coordinates: [  0.897190440000000,  0.008972920000000,  0.238549005000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 14    coordinates: [  0.897190440000000,  0.008972920000000,  0.738549005000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 15    coordinates: [  0.602809560000000,  0.991027080000000,  0.488549005000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 16    coordinates: [  0.602809560000000,  0.991027080000000,  0.988549005000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 17    coordinates: [  0.985891420000000,  0.250000000000000,  0.490385405000000 ]    mass: 144.242000    reduced_to: 17  - symbol: Nd # 18    coordinates: [  0.985891420000000,  0.250000000000000,  0.990385405000000 ]    mass: 144.242000    reduced_to: 17  - symbol: Nd # 19    coordinates: [  0.897190440000000,  0.491027080000000,  0.238549005000000 ]    mass: 144.242000    reduced_to: 19  - symbol: Nd # 20    coordinates: [  0.897190440000000,  0.491027080000000,  0.738549005000000 ]    mass: 144.242000    reduced_to: 19  - symbol: Nd # 21    coordinates: [  0.014108580000000,  0.750000000000000,  0.009614595000000 ]    mass: 144.242000    reduced_to: 21  - symbol: Nd # 22    coordinates: [  0.014108580000000,  0.750000000000000,  0.509614595000000 ]    mass: 144.242000    reduced_to: 21  - symbol: Nd # 23    coordinates: [  0.281777670000000,  0.250000000000000,  0.272041315000000 ]    mass: 144.242000    reduced_to: 23  - symbol: Nd # 24    coordinates: [  0.281777670000000,  0.250000000000000,  0.772041315000000 ]    mass: 144.242000    reduced_to: 23  - symbol: Nd # 25    coordinates: [  0.218222330000000,  0.750000000000000,  0.022041315000000 ]    mass: 144.242000    reduced_to: 25  - symbol: Nd # 26    coordinates: [  0.218222330000000,  0.750000000000000,  0.522041315000000 ]    mass: 144.242000    reduced_to: 25  - symbol: Nd # 27    coordinates: [  0.397190440000000,  0.008972920000000,  0.011450995000000 ]    mass: 144.242000    reduced_to: 27  - 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