# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6e2cb96f-b415-4526-98cd-bc84d87316cb/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 Co2(GeSe)3 / R-3 (148) / materials id 5094](https://mdr.nims.go.jp/datasets/814b29f1-7405-4e9b-9782-950118514188)

## 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: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.809675656666673,     3.354217799999997,     4.758570509999995 ] # a  - [    -5.809675653333327,     3.354217799999997,     4.758570509999995 ] # b  - [    -0.000000003333328,    -6.708435600000003,     4.758570509999995 ] # c  points:  - symbol: Co # 1    coordinates: [  0.749075490000000,  0.749075490000002,  0.749075490000000 ]    mass: 58.933195  - symbol: Co # 2    coordinates: [  0.250924510000000,  0.250924510000001,  0.250924510000000 ]    mass: 58.933195  - symbol: Co # 3    coordinates: [  0.746727920000000,  0.247358070000001,  0.248377060000000 ]    mass: 58.933195  - symbol: Co # 4    coordinates: [  0.248377060000000,  0.746727920000001,  0.247358070000000 ]    mass: 58.933195  - symbol: Co # 5    coordinates: [  0.247358070000000,  0.248377060000001,  0.746727920000000 ]    mass: 58.933195  - symbol: Co # 6    coordinates: [  0.253272080000000,  0.752641930000003,  0.751622930000000 ]    mass: 58.933195  - symbol: Co # 7    coordinates: [  0.751622930000000,  0.253272080000003,  0.752641930000000 ]    mass: 58.933195  - symbol: Co # 8    coordinates: [  0.752641930000000,  0.751622930000003,  0.253272080000000 ]    mass: 58.933195  - symbol: Ge # 9    coordinates: [  0.002395050000000,  0.672744720000000,  0.841810300000000 ]    mass: 72.640000  - symbol: Ge # 10    coordinates: [  0.841810300000000,  0.002395050000000,  0.672744720000000 ]    mass: 72.640000  - symbol: Ge # 11    coordinates: [  0.672744720000000,  0.841810300000000,  0.002395050000000 ]    mass: 72.640000  - symbol: Ge # 12    coordinates: [  0.827535350000000,  0.341315760000001,  0.499432580000000 ]    mass: 72.640000  - symbol: Ge # 13    coordinates: [  0.341315750000000,  0.499432590000001,  0.827535350000000 ]    mass: 72.640000  - symbol: Ge # 14    coordinates: [  0.499432580000000,  0.827535360000001,  0.341315750000000 ]    mass: 72.640000  - symbol: Ge # 15    coordinates: [  0.997604950000000,  0.327255270000000,  0.158189700000000 ]    mass: 72.640000  - symbol: Ge # 16    coordinates: [  0.158189700000000,  0.997604950000000,  0.327255270000000 ]    mass: 72.640000  - symbol: Ge # 17    coordinates: [  0.327255270000000,  0.158189700000000,  0.997604950000000 ]    mass: 72.640000  - symbol: Ge # 18    coordinates: [  0.172464650000000,  0.658684250000001,  0.500567420000000 ]    mass: 72.640000  - symbol: Ge # 19    coordinates: [  0.658684260000000,  0.500567410000001,  0.172464650000000 ]    mass: 72.640000  - symbol: Ge # 20    coordinates: [  0.500567420000000,  0.172464640000001,  0.658684260000000 ]    mass: 72.640000  - symbol: Se # 21    coordinates: [  0.845258370000000,  0.648826790000001,  0.503549990000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.648826800000000,  0.503549980000001,  0.845258370000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.503549990000000,  0.845258360000001,  0.648826800000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.850562150000000,  0.000302540000000,  0.344830140000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.000302540000000,  0.344830140000000,  0.850562150000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.344830140000000,  0.850562150000000,  0.000302540000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.496450010000000,  0.154741620000001,  0.351173200000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.351173200000000,  0.496450000000001,  0.154741630000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.154741630000000,  0.351173190000001,  0.496450010000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.149437840000000,  0.999697460000001,  0.655169860000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.655169860000000,  0.149437840000001,  0.999697460000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.999697460000000,  0.655169860000001,  0.149437840000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.086063324304462,     0.049688683460933,     0.070049047845954 ] # a*  - [    -0.086063324304462,     0.049688683546461,     0.070049047845954 ] # b*  - [    -0.000000000000000,    -0.099377367007394,     0.070049047845954 ] # c*unit_cell:  lattice:  - [    11.619351310000001,    -0.000000000000000,     0.000000000000000 ] # a  - [    -5.809675650000000,    10.062653400000000,     0.000000000000000 ] # b  - [    -0.000000000000000,     0.000000000000000,    14.275711530000001 ] # c  points:  - symbol: Co # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.749075490000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.250924510000000 ]    mass: 58.933195    reduced_to: 2  - symbol: Co # 3    coordinates: [  0.332573570000000,  0.165777290000000,  0.414154350000000 ]    mass: 58.933195    reduced_to: 3  - symbol: Co # 4    coordinates: [  0.834222710000000,  0.166796280000000,  0.414154350000000 ]    mass: 58.933195    reduced_to: 4  - symbol: Co # 5    coordinates: [  0.833203720000000,  0.667426430000000,  0.414154350000000 ]    mass: 58.933195    reduced_to: 5  - symbol: Co # 6    coordinates: [  0.334093100000000,  0.167556050000000,  0.919178980000000 ]    mass: 58.933195    reduced_to: 6  - symbol: Co # 7    coordinates: [  0.832443950000000,  0.166537050000000,  0.919178980000000 ]    mass: 58.933195    reduced_to: 7  - symbol: Co # 8    coordinates: [  0.833462950000000,  0.665906900000000,  0.919178980000000 ]    mass: 58.933195    reduced_to: 8  - symbol: Co # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.082408820000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.584257840000000 ]    mass: 58.933195    reduced_to: 2  - symbol: Co # 11    coordinates: [  0.999240230000000,  0.499110620000000,  0.747487680000000 ]    mass: 58.933195    reduced_to: 3  - symbol: Co # 12    coordinates: [  0.500889380000000,  0.500129620000000,  0.747487680000000 ]    mass: 58.933195    reduced_to: 4  - symbol: Co # 13    coordinates: [  0.499870380000000,  0.000759770000000,  0.747487680000000 ]    mass: 58.933195    reduced_to: 5  - symbol: Co # 14    coordinates: [  0.000759770000000,  0.500889380000000,  0.252512320000000 ]    mass: 58.933195    reduced_to: 6  - symbol: Co # 15    coordinates: [  0.499110620000000,  0.499870380000000,  0.252512320000000 ]    mass: 58.933195    reduced_to: 7  - symbol: Co # 16    coordinates: [  0.500129620000000,  0.999240230000000,  0.252512320000000 ]    mass: 58.933195    reduced_to: 8  - symbol: Co # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.415742160000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.917591180000000 ]    mass: 58.933195    reduced_to: 2  - symbol: Co # 19    coordinates: [  0.665906900000000,  0.832443950000000,  0.080821020000000 ]    mass: 58.933195    reduced_to: 3  - symbol: Co # 20    coordinates: [  0.167556050000000,  0.833462950000000,  0.080821020000000 ]    mass: 58.933195    reduced_to: 4  - symbol: Co # 21    coordinates: [  0.166537050000000,  0.334093100000000,  0.080821020000000 ]    mass: 58.933195    reduced_to: 5  - symbol: Co # 22    coordinates: [  0.667426430000000,  0.834222710000000,  0.585845650000000 ]    mass: 58.933195    reduced_to: 6  - symbol: Co # 23    coordinates: [  0.165777290000000,  0.833203720000000,  0.585845650000000 ]    mass: 58.933195    reduced_to: 7  - symbol: Co # 24    coordinates: [  0.166796280000000,  0.332573570000000,  0.585845650000000 ]    mass: 58.933195    reduced_to: 8  - symbol: Ge # 25    coordinates: [  0.830078360000000,  0.330506390000000,  0.172316690000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.669493610000000,  0.499571970000000,  0.172316690000000 ]    mass: 72.640000    reduced_to: 26  - symbol: Ge # 27    coordinates: [  0.500428030000000,  0.169921640000000,  0.172316690000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 28    coordinates: [  0.604774120000000,  0.723328650000000,  0.222761230000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 29    coordinates: [  0.118554520000000,  0.395225880000000,  0.222761230000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.276671350000000,  0.881445480000000,  0.222761230000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 31    coordinates: [  0.836588310000000,  0.002826940000000,  0.161016640000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 32    coordinates: [  0.997173060000000,  0.833761370000000,  0.161016640000000 ]    mass: 72.640000    reduced_to: 32  - symbol: Ge # 33    coordinates: [  0.166238630000000,  0.163411690000000,  0.161016640000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.728559210000000,  0.943338020000000,  0.443905440000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.214778820000000,  0.271440790000000,  0.443905440000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.056661980000000,  0.785221180000000,  0.443905440000000 ]    mass: 72.640000    reduced_to: 36  - symbol: Ge # 37    coordinates: [  0.496745020000000,  0.663839730000000,  0.505650020000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 38    coordinates: [  0.336160270000000,  0.832905300000000,  0.505650020000000 ]    mass: 72.640000    reduced_to: 26  - symbol: Ge # 39    coordinates: [  0.167094700000000,  0.503254980000000,  0.505650020000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 40    coordinates: [  0.271440790000000,  0.056661980000000,  0.556094560000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 41    coordinates: [  0.785221180000000,  0.728559210000000,  0.556094560000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 42    coordinates: [  0.943338020000000,  0.214778820000000,  0.556094560000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 43    coordinates: [  0.503254980000000,  0.336160270000000,  0.494349980000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 44    coordinates: [  0.663839730000000,  0.167094700000000,  0.494349980000000 ]    mass: 72.640000    reduced_to: 32  - symbol: Ge # 45    coordinates: [  0.832905300000000,  0.496745020000000,  0.494349980000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 46    coordinates: [  0.395225880000000,  0.276671350000000,  0.777238770000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 47    coordinates: [  0.881445480000000,  0.604774120000000,  0.777238770000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 48    coordinates: [  0.723328650000000,  0.118554520000000,  0.777238770000000 ]    mass: 72.640000    reduced_to: 36  - symbol: Ge # 49    coordinates: [  0.163411690000000,  0.997173060000000,  0.838983360000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 50    coordinates: [  0.002826940000000,  0.166238630000000,  0.838983360000000 ]    mass: 72.640000    reduced_to: 26  - symbol: Ge # 51    coordinates: [  0.833761370000000,  0.836588310000000,  0.838983360000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 52    coordinates: [  0.938107450000000,  0.389995320000000,  0.889427900000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 53    coordinates: [  0.451887850000000,  0.061892550000000,  0.889427900000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 54    coordinates: [  0.610004680000000,  0.548112150000000,  0.889427900000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 55    coordinates: [  0.169921640000000,  0.669493610000000,  0.827683310000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 56    coordinates: [  0.330506390000000,  0.500428030000000,  0.827683310000000 ]    mass: 72.640000    reduced_to: 32  - symbol: Ge # 57    coordinates: [  0.499571970000000,  0.830078360000000,  0.827683310000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 58    coordinates: [  0.061892550000000,  0.610004680000000,  0.110572100000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 59    coordinates: [  0.548112150000000,  0.938107450000000,  0.110572100000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 60    coordinates: [  0.389995320000000,  0.451887850000000,  0.110572100000000 ]    mass: 72.640000    reduced_to: 36  - symbol: Se # 61    coordinates: [  0.512713320000000,  0.828995060000000,  0.332545050000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 62    coordinates: [  0.316281750000000,  0.487286680000000,  0.332545050000000 ]    mass: 78.960000    reduced_to: 62  - symbol: Se # 63    coordinates: [  0.171004940000000,  0.683718250000000,  0.332545050000000 ]    mass: 78.960000    reduced_to: 63  - symbol: Se # 64    coordinates: [  0.785330540000000,  0.720401470000000,  0.065231610000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 65    coordinates: [  0.935070930000000,  0.214669460000000,  0.065231610000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 66    coordinates: [  0.279598530000000,  0.064929070000000,  0.065231610000000 ]    mass: 78.960000    reduced_to: 66  - symbol: Se # 67    coordinates: [  0.162328400000000,  0.982948410000000,  0.334121610000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 68    coordinates: [  0.017051590000000,  0.179379980000000,  0.334121610000000 ]    mass: 78.960000    reduced_to: 68  - symbol: Se # 69    coordinates: [  0.820620020000000,  0.837671600000000,  0.334121610000000 ]    mass: 78.960000    reduced_to: 69  - symbol: Se # 70    coordinates: [  0.881336120000000,  0.612931860000000,  0.268101720000000 ]    mass: 78.960000    reduced_to: 70  - symbol: Se # 71    coordinates: [  0.387068140000000,  0.268404260000000,  0.268101720000000 ]    mass: 78.960000    reduced_to: 71  - symbol: Se # 72    coordinates: [  0.731595740000000,  0.118663880000000,  0.268101720000000 ]    mass: 78.960000    reduced_to: 72  - symbol: Se # 73    coordinates: [  0.179379980000000,  0.162328400000000,  0.665878390000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 74    coordinates: [  0.982948410000000,  0.820620020000000,  0.665878390000000 ]    mass: 78.960000    reduced_to: 62  - symbol: Se # 75    coordinates: [  0.837671600000000,  0.017051590000000,  0.665878390000000 ]    mass: 78.960000    reduced_to: 63  - symbol: Se # 76    coordinates: [  0.451997210000000,  0.053734800000000,  0.398564940000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 77    coordinates: [  0.601737590000000,  0.548002790000000,  0.398564940000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 78    coordinates: [  0.946265200000000,  0.398262410000000,  0.398564940000000 ]    mass: 78.960000    reduced_to: 66  - symbol: Se # 79    coordinates: [  0.828995060000000,  0.316281750000000,  0.667454950000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 80    coordinates: [  0.683718250000000,  0.512713320000000,  0.667454950000000 ]    mass: 78.960000    reduced_to: 68  - symbol: Se # 81    coordinates: [  0.487286680000000,  0.171004940000000,  0.667454950000000 ]    mass: 78.960000    reduced_to: 69  - symbol: Se # 82    coordinates: [  0.548002790000000,  0.946265200000000,  0.601435060000000 ]    mass: 78.960000    reduced_to: 70  - symbol: Se # 83    coordinates: [  0.053734800000000,  0.601737590000000,  0.601435060000000 ]    mass: 78.960000    reduced_to: 71  - symbol: Se # 84    coordinates: [  0.398262410000000,  0.451997210000000,  0.601435060000000 ]    mass: 78.960000    reduced_to: 72  - symbol: Se # 85    coordinates: [  0.846046650000000,  0.495661730000000,  0.999211720000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 86    coordinates: [  0.649615080000000,  0.153953350000000,  0.999211720000000 ]    mass: 78.960000    reduced_to: 62  - symbol: Se # 87    coordinates: [  0.504338270000000,  0.350384920000000,  0.999211720000000 ]    mass: 78.960000    reduced_to: 63  - symbol: Se # 88    coordinates: [  0.118663880000000,  0.387068140000000,  0.731898280000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 89    coordinates: [  0.268404260000000,  0.881336120000000,  0.731898280000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 90    coordinates: [  0.612931860000000,  0.731595740000000,  0.731898280000000 ]    mass: 78.960000    reduced_to: 66  - symbol: Se # 91    coordinates: [  0.495661730000000,  0.649615080000000,  0.000788280000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 92    coordinates: [  0.350384920000000,  0.846046650000000,  0.000788280000000 ]    mass: 78.960000    reduced_to: 68  - symbol: Se # 93    coordinates: [  0.153953350000000,  0.504338270000000,  0.000788280000000 ]    mass: 78.960000    reduced_to: 69  - symbol: Se # 94    coordinates: [  0.214669460000000,  0.279598530000000,  0.934768390000000 ]    mass: 78.960000    reduced_to: 70  - symbol: Se # 95    coordinates: [  0.720401470000000,  0.935070930000000,  0.934768390000000 ]    mass: 78.960000    reduced_to: 71  - symbol: Se # 96    coordinates: [  0.064929070000000,  0.785330540000000,  0.934768390000000 ]    mass: 78.960000    reduced_to: 72supercell:  lattice:  - [    11.619351310000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.809675650000000,    10.062653400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.275711530000001 ] # c  points:  - symbol: Co # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.749075490000000 ]    mass: 58.933195    reduced_to: 1  - symbol: Co # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.250924510000000 ]    mass: 58.933195    reduced_to: 2  - symbol: Co # 3    coordinates: [  0.332573570000000,  0.165777290000000,  0.414154350000000 ]    mass: 58.933195    reduced_to: 3  - symbol: Co # 4    coordinates: [  0.834222710000000,  0.166796280000000,  0.414154350000000 ]    mass: 58.933195    reduced_to: 4  - symbol: Co # 5    coordinates: [  0.833203720000000,  0.667426430000000,  0.414154350000000 ]    mass: 58.933195    reduced_to: 5  - symbol: Co # 6    coordinates: [  0.334093100000000,  0.167556050000000,  0.919178980000000 ]    mass: 58.933195    reduced_to: 6  - symbol: Co # 7    coordinates: [  0.832443950000000,  0.166537050000000,  0.919178980000000 ]    mass: 58.933195    reduced_to: 7  - 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