# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d420998e-b5d6-4431-8a4c-496464b15a86/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 In4GeSe4 / Pa-3 (205) / materials id 530545](https://mdr.nims.go.jp/datasets/3c7ba73f-c8b2-4cea-9019-084ef45182db)

## 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: "Pa-3"  number: 205  Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    12.527098929999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.527098929999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.527098929999999 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.099781520000000,  0.900218480000000,  0.400218480000000 ]    mass: 72.640000  - symbol: Ge # 2    coordinates: [  0.099781520000000,  0.599781520000000,  0.900218480000000 ]    mass: 72.640000  - symbol: Ge # 3    coordinates: [  0.400218480000000,  0.400218480000000,  0.400218480000000 ]    mass: 72.640000  - symbol: Ge # 4    coordinates: [  0.400218480000000,  0.099781520000000,  0.900218480000000 ]    mass: 72.640000  - symbol: Ge # 5    coordinates: [  0.599781520000000,  0.900218480000000,  0.099781520000000 ]    mass: 72.640000  - symbol: Ge # 6    coordinates: [  0.599781520000000,  0.599781520000000,  0.599781520000000 ]    mass: 72.640000  - symbol: Ge # 7    coordinates: [  0.900218480000000,  0.099781520000000,  0.599781520000000 ]    mass: 72.640000  - symbol: Ge # 8    coordinates: [  0.900218480000000,  0.400218480000000,  0.099781520000000 ]    mass: 72.640000  - symbol: In # 9    coordinates: [  0.040043040000000,  0.060984870000000,  0.278357120000000 ]    mass: 114.818000  - symbol: In # 10    coordinates: [  0.040043040000000,  0.439015130000000,  0.778357120000000 ]    mass: 114.818000  - symbol: In # 11    coordinates: [  0.060984870000000,  0.278357120000000,  0.040043040000000 ]    mass: 114.818000  - symbol: In # 12    coordinates: [  0.060984870000000,  0.221642880000000,  0.540043040000000 ]    mass: 114.818000  - symbol: In # 13    coordinates: [  0.221233400000000,  0.721233400000000,  0.778766600000000 ]    mass: 114.818000  - symbol: In # 14    coordinates: [  0.221233400000000,  0.778766600000000,  0.278766600000000 ]    mass: 114.818000  - symbol: In # 15    coordinates: [  0.221642880000000,  0.959956960000000,  0.560984870000000 ]    mass: 114.818000  - symbol: In # 16    coordinates: [  0.221642880000000,  0.540043040000000,  0.060984870000000 ]    mass: 114.818000  - symbol: In # 17    coordinates: [  0.278357120000000,  0.040043040000000,  0.060984870000000 ]    mass: 114.818000  - symbol: In # 18    coordinates: [  0.278357120000000,  0.459956960000000,  0.560984870000000 ]    mass: 114.818000  - symbol: In # 19    coordinates: [  0.278766600000000,  0.221233400000000,  0.778766600000000 ]    mass: 114.818000  - symbol: In # 20    coordinates: [  0.278766600000000,  0.278766600000000,  0.278766600000000 ]    mass: 114.818000  - symbol: In # 21    coordinates: [  0.439015130000000,  0.721642880000000,  0.540043040000000 ]    mass: 114.818000  - symbol: In # 22    coordinates: [  0.439015130000000,  0.778357120000000,  0.040043040000000 ]    mass: 114.818000  - symbol: In # 23    coordinates: [  0.459956960000000,  0.560984870000000,  0.278357120000000 ]    mass: 114.818000  - symbol: In # 24    coordinates: [  0.459956960000000,  0.939015130000000,  0.778357120000000 ]    mass: 114.818000  - symbol: In # 25    coordinates: [  0.540043040000000,  0.060984870000000,  0.221642880000000 ]    mass: 114.818000  - symbol: In # 26    coordinates: [  0.540043040000000,  0.439015130000000,  0.721642880000000 ]    mass: 114.818000  - symbol: In # 27    coordinates: [  0.560984870000000,  0.221642880000000,  0.959956960000000 ]    mass: 114.818000  - symbol: In # 28    coordinates: [  0.560984870000000,  0.278357120000000,  0.459956960000000 ]    mass: 114.818000  - symbol: In # 29    coordinates: [  0.721233400000000,  0.721233400000000,  0.721233400000000 ]    mass: 114.818000  - symbol: In # 30    coordinates: [  0.721233400000000,  0.778766600000000,  0.221233400000000 ]    mass: 114.818000  - symbol: In # 31    coordinates: [  0.721642880000000,  0.959956960000000,  0.939015130000000 ]    mass: 114.818000  - symbol: In # 32    coordinates: [  0.721642880000000,  0.540043040000000,  0.439015130000000 ]    mass: 114.818000  - symbol: In # 33    coordinates: [  0.778357120000000,  0.459956960000000,  0.939015130000000 ]    mass: 114.818000  - symbol: In # 34    coordinates: [  0.778357120000000,  0.040043040000000,  0.439015130000000 ]    mass: 114.818000  - symbol: In # 35    coordinates: [  0.778766600000000,  0.221233400000000,  0.721233400000000 ]    mass: 114.818000  - symbol: In # 36    coordinates: [  0.778766600000000,  0.278766600000000,  0.221233400000000 ]    mass: 114.818000  - symbol: In # 37    coordinates: [  0.939015130000000,  0.721642880000000,  0.959956960000000 ]    mass: 114.818000  - symbol: In # 38    coordinates: [  0.939015130000000,  0.778357120000000,  0.459956960000000 ]    mass: 114.818000  - symbol: In # 39    coordinates: [  0.959956960000000,  0.939015130000000,  0.721642880000000 ]    mass: 114.818000  - symbol: In # 40    coordinates: [  0.959956960000000,  0.560984870000000,  0.221642880000000 ]    mass: 114.818000  - symbol: Se # 41    coordinates: [  0.426490010000000,  0.573509990000000,  0.073509990000000 ]    mass: 78.960000  - symbol: Se # 42    coordinates: [  0.573509990000000,  0.073509990000000,  0.426490010000000 ]    mass: 78.960000  - symbol: Se # 43    coordinates: [  0.926490010000000,  0.926490010000000,  0.926490010000000 ]    mass: 78.960000  - symbol: Se # 44    coordinates: [  0.926490010000000,  0.573509990000000,  0.426490010000000 ]    mass: 78.960000  - symbol: Se # 45    coordinates: [  0.071595000000000,  0.262450310000000,  0.329594670000000 ]    mass: 78.960000  - symbol: Se # 46    coordinates: [  0.071595000000000,  0.237549690000000,  0.829594670000000 ]    mass: 78.960000  - symbol: Se # 47    coordinates: [  0.073509990000000,  0.426490010000000,  0.573509990000000 ]    mass: 78.960000  - symbol: Se # 48    coordinates: [  0.073509990000000,  0.073509990000000,  0.073509990000000 ]    mass: 78.960000  - symbol: Se # 49    coordinates: [  0.170405330000000,  0.928405000000000,  0.762450310000000 ]    mass: 78.960000  - symbol: Se # 50    coordinates: [  0.170405330000000,  0.571595000000000,  0.262450310000000 ]    mass: 78.960000  - symbol: Se # 51    coordinates: [  0.237549690000000,  0.670405330000000,  0.571595000000000 ]    mass: 78.960000  - symbol: Se # 52    coordinates: [  0.237549690000000,  0.829594670000000,  0.071595000000000 ]    mass: 78.960000  - symbol: Se # 53    coordinates: [  0.262450310000000,  0.170405330000000,  0.571595000000000 ]    mass: 78.960000  - symbol: Se # 54    coordinates: [  0.262450310000000,  0.329594670000000,  0.071595000000000 ]    mass: 78.960000  - symbol: Se # 55    coordinates: [  0.329594670000000,  0.071595000000000,  0.262450310000000 ]    mass: 78.960000  - symbol: Se # 56    coordinates: [  0.329594670000000,  0.428405000000000,  0.762450310000000 ]    mass: 78.960000  - symbol: Se # 57    coordinates: [  0.426490010000000,  0.926490010000000,  0.573509990000000 ]    mass: 78.960000  - symbol: Se # 58    coordinates: [  0.428405000000000,  0.762450310000000,  0.329594670000000 ]    mass: 78.960000  - symbol: Se # 59    coordinates: [  0.428405000000000,  0.737549690000000,  0.829594670000000 ]    mass: 78.960000  - symbol: Se # 60    coordinates: [  0.571595000000000,  0.262450310000000,  0.170405330000000 ]    mass: 78.960000  - symbol: Se # 61    coordinates: [  0.571595000000000,  0.237549690000000,  0.670405330000000 ]    mass: 78.960000  - symbol: Se # 62    coordinates: [  0.573509990000000,  0.426490010000000,  0.926490010000000 ]    mass: 78.960000  - symbol: Se # 63    coordinates: [  0.670405330000000,  0.571595000000000,  0.237549690000000 ]    mass: 78.960000  - symbol: Se # 64    coordinates: [  0.670405330000000,  0.928405000000000,  0.737549690000000 ]    mass: 78.960000  - symbol: Se # 65    coordinates: [  0.737549690000000,  0.670405330000000,  0.928405000000000 ]    mass: 78.960000  - symbol: Se # 66    coordinates: [  0.737549690000000,  0.829594670000000,  0.428405000000000 ]    mass: 78.960000  - symbol: Se # 67    coordinates: [  0.762450310000000,  0.170405330000000,  0.928405000000000 ]    mass: 78.960000  - symbol: Se # 68    coordinates: [  0.762450310000000,  0.329594670000000,  0.428405000000000 ]    mass: 78.960000  - symbol: Se # 69    coordinates: [  0.829594670000000,  0.428405000000000,  0.737549690000000 ]    mass: 78.960000  - symbol: Se # 70    coordinates: [  0.829594670000000,  0.071595000000000,  0.237549690000000 ]    mass: 78.960000  - symbol: Se # 71    coordinates: [  0.928405000000000,  0.737549690000000,  0.670405330000000 ]    mass: 78.960000  - symbol: Se # 72    coordinates: [  0.928405000000000,  0.762450310000000,  0.170405330000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.079826942022881,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.079826942022881,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.079826942022881 ] # c*unit_cell:  lattice:  - [    12.527098929999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.527098929999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.527098929999999 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.099781520000000,  0.900218480000000,  0.400218480000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 2    coordinates: [  0.099781520000000,  0.599781520000000,  0.900218480000000 ]    mass: 72.640000    reduced_to: 2  - symbol: Ge # 3    coordinates: [  0.400218480000000,  0.400218480000000,  0.400218480000000 ]    mass: 72.640000    reduced_to: 3  - symbol: Ge # 4    coordinates: [  0.400218480000000,  0.099781520000000,  0.900218480000000 ]    mass: 72.640000    reduced_to: 4  - symbol: Ge # 5    coordinates: [  0.599781520000000,  0.900218480000000,  0.099781520000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 6    coordinates: [  0.599781520000000,  0.599781520000000,  0.599781520000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 7    coordinates: [  0.900218480000000,  0.099781520000000,  0.599781520000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.900218480000000,  0.400218480000000,  0.099781520000000 ]    mass: 72.640000    reduced_to: 8  - symbol: In # 9    coordinates: [  0.040043040000000,  0.060984870000000,  0.278357120000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 10    coordinates: [  0.040043040000000,  0.439015130000000,  0.778357120000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 11    coordinates: [  0.060984870000000,  0.278357120000000,  0.040043040000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 12    coordinates: [  0.060984870000000,  0.221642880000000,  0.540043040000000 ]    mass: 114.818000    reduced_to: 12  - symbol: In # 13    coordinates: [  0.221233400000000,  0.721233400000000,  0.778766600000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 14    coordinates: [  0.221233400000000,  0.778766600000000,  0.278766600000000 ]    mass: 114.818000    reduced_to: 14  - symbol: In # 15    coordinates: [  0.221642880000000,  0.959956960000000,  0.560984870000000 ]    mass: 114.818000    reduced_to: 15  - symbol: In # 16    coordinates: [  0.221642880000000,  0.540043040000000,  0.060984870000000 ]    mass: 114.818000    reduced_to: 16  - symbol: In # 17    coordinates: [  0.278357120000000,  0.040043040000000,  0.060984870000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 18    coordinates: [  0.278357120000000,  0.459956960000000,  0.560984870000000 ]    mass: 114.818000    reduced_to: 18  - symbol: In # 19    coordinates: [  0.278766600000000,  0.221233400000000,  0.778766600000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 20    coordinates: [  0.278766600000000,  0.278766600000000,  0.278766600000000 ]    mass: 114.818000    reduced_to: 20  - symbol: In # 21    coordinates: [  0.439015130000000,  0.721642880000000,  0.540043040000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 22    coordinates: [  0.439015130000000,  0.778357120000000,  0.040043040000000 ]    mass: 114.818000    reduced_to: 22  - symbol: In # 23    coordinates: [  0.459956960000000,  0.560984870000000,  0.278357120000000 ]    mass: 114.818000    reduced_to: 23  - symbol: In # 24    coordinates: [  0.459956960000000,  0.939015130000000,  0.778357120000000 ]    mass: 114.818000    reduced_to: 24  - symbol: In # 25    coordinates: [  0.540043040000000,  0.060984870000000,  0.221642880000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 26    coordinates: [  0.540043040000000,  0.439015130000000,  0.721642880000000 ]    mass: 114.818000    reduced_to: 26  - symbol: In # 27    coordinates: [  0.560984870000000,  0.221642880000000,  0.959956960000000 ]    mass: 114.818000    reduced_to: 27  - symbol: In # 28    coordinates: [  0.560984870000000,  0.278357120000000,  0.459956960000000 ]    mass: 114.818000    reduced_to: 28  - symbol: In # 29    coordinates: [  0.721233400000000,  0.721233400000000,  0.721233400000000 ]    mass: 114.818000    reduced_to: 29  - symbol: In # 30    coordinates: [  0.721233400000000,  0.778766600000000,  0.221233400000000 ]    mass: 114.818000    reduced_to: 30  - symbol: In # 31    coordinates: [  0.721642880000000,  0.959956960000000,  0.939015130000000 ]    mass: 114.818000    reduced_to: 31  - symbol: In # 32    coordinates: [  0.721642880000000,  0.540043040000000,  0.439015130000000 ]    mass: 114.818000    reduced_to: 32  - symbol: In # 33    coordinates: [  0.778357120000000,  0.459956960000000,  0.939015130000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 34    coordinates: [  0.778357120000000,  0.040043040000000,  0.439015130000000 ]    mass: 114.818000    reduced_to: 34  - symbol: In # 35    coordinates: [  0.778766600000000,  0.221233400000000,  0.721233400000000 ]    mass: 114.818000    reduced_to: 35  - symbol: In # 36    coordinates: [  0.778766600000000,  0.278766600000000,  0.221233400000000 ]    mass: 114.818000    reduced_to: 36  - symbol: In # 37    coordinates: [  0.939015130000000,  0.721642880000000,  0.959956960000000 ]    mass: 114.818000    reduced_to: 37  - symbol: In # 38    coordinates: [  0.939015130000000,  0.778357120000000,  0.459956960000000 ]    mass: 114.818000    reduced_to: 38  - symbol: In # 39    coordinates: [  0.959956960000000,  0.939015130000000,  0.721642880000000 ]    mass: 114.818000    reduced_to: 39  - symbol: In # 40    coordinates: [  0.959956960000000,  0.560984870000000,  0.221642880000000 ]    mass: 114.818000    reduced_to: 40  - symbol: Se # 41    coordinates: [  0.426490010000000,  0.573509990000000,  0.073509990000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.573509990000000,  0.073509990000000,  0.426490010000000 ]    mass: 78.960000    reduced_to: 42  - symbol: Se # 43    coordinates: [  0.926490010000000,  0.926490010000000,  0.926490010000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.926490010000000,  0.573509990000000,  0.426490010000000 ]    mass: 78.960000    reduced_to: 44  - symbol: Se # 45    coordinates: [  0.071595000000000,  0.262450310000000,  0.329594670000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.071595000000000,  0.237549690000000,  0.829594670000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 47    coordinates: [  0.073509990000000,  0.426490010000000,  0.573509990000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 48    coordinates: [  0.073509990000000,  0.073509990000000,  0.073509990000000 ]    mass: 78.960000    reduced_to: 48  - symbol: Se # 49    coordinates: [  0.170405330000000,  0.928405000000000,  0.762450310000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.170405330000000,  0.571595000000000,  0.262450310000000 ]    mass: 78.960000    reduced_to: 50  - symbol: Se # 51    coordinates: [  0.237549690000000,  0.670405330000000,  0.571595000000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 52    coordinates: [  0.237549690000000,  0.829594670000000,  0.071595000000000 ]    mass: 78.960000    reduced_to: 52  - symbol: Se # 53    coordinates: [  0.262450310000000,  0.170405330000000,  0.571595000000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 54    coordinates: [  0.262450310000000,  0.329594670000000,  0.071595000000000 ]    mass: 78.960000    reduced_to: 54  - symbol: Se # 55    coordinates: [  0.329594670000000,  0.071595000000000,  0.262450310000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.329594670000000,  0.428405000000000,  0.762450310000000 ]    mass: 78.960000    reduced_to: 56  - symbol: Se # 57    coordinates: [  0.426490010000000,  0.926490010000000,  0.573509990000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 58    coordinates: [  0.428405000000000,  0.762450310000000,  0.329594670000000 ]    mass: 78.960000    reduced_to: 58  - symbol: Se # 59    coordinates: [  0.428405000000000,  0.737549690000000,  0.829594670000000 ]    mass: 78.960000    reduced_to: 59  - symbol: Se # 60    coordinates: [  0.571595000000000,  0.262450310000000,  0.170405330000000 ]    mass: 78.960000    reduced_to: 60  - symbol: Se # 61    coordinates: [  0.571595000000000,  0.237549690000000,  0.670405330000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 62    coordinates: [  0.573509990000000,  0.426490010000000,  0.926490010000000 ]    mass: 78.960000    reduced_to: 62  - symbol: Se # 63    coordinates: [  0.670405330000000,  0.571595000000000,  0.237549690000000 ]    mass: 78.960000    reduced_to: 63  - symbol: Se # 64    coordinates: [  0.670405330000000,  0.928405000000000,  0.737549690000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 65    coordinates: [  0.737549690000000,  0.670405330000000,  0.928405000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 66    coordinates: [  0.737549690000000,  0.829594670000000,  0.428405000000000 ]    mass: 78.960000    reduced_to: 66  - symbol: Se # 67    coordinates: [  0.762450310000000,  0.170405330000000,  0.928405000000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 68    coordinates: [  0.762450310000000,  0.329594670000000,  0.428405000000000 ]    mass: 78.960000    reduced_to: 68  - symbol: Se # 69    coordinates: [  0.829594670000000,  0.428405000000000,  0.737549690000000 ]    mass: 78.960000    reduced_to: 69  - symbol: Se # 70    coordinates: [  0.829594670000000,  0.071595000000000,  0.237549690000000 ]    mass: 78.960000    reduced_to: 70  - symbol: Se # 71    coordinates: [  0.928405000000000,  0.737549690000000,  0.670405330000000 ]    mass: 78.960000    reduced_to: 71  - 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