# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4980c045-14c9-4990-9f45-63403b377d43/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 Lu2Se3 / I-42d (122) / materials id 673650](https://mdr.nims.go.jp/datasets/8457d95d-258c-42c5-83a2-10d9325ee8af)

## 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: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.200355315000000,     4.200355315000000,    12.631099920000000 ] # a  - [     4.200355315000000,    -4.200355315000000,    12.631099920000000 ] # b  - [     4.200355315000000,     4.200355315000000,   -12.631099920000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.407366620000000,  0.279325240000000,  0.608656840000000 ]    mass: 174.966800  - symbol: Lu # 2    coordinates: [  0.083675660000000,  0.583675660000000,  0.500000000000000 ]    mass: 174.966800  - symbol: Lu # 3    coordinates: [  0.375000000000000,  0.012600860000000,  0.137600860000000 ]    mass: 174.966800  - symbol: Lu # 4    coordinates: [  0.666324340000000,  0.666324340000000,  0.000000000000000 ]    mass: 174.966800  - symbol: Lu # 5    coordinates: [  0.079331600000000,  0.970674760000000,  0.628041380000000 ]    mass: 174.966800  - symbol: Lu # 6    coordinates: [  0.342633380000000,  0.451290220000000,  0.371958620000000 ]    mass: 174.966800  - symbol: Lu # 7    coordinates: [  0.875000000000000,  0.237399140000000,  0.862399140000000 ]    mass: 174.966800  - symbol: Lu # 8    coordinates: [  0.029325240000000,  0.657366620000000,  0.108656840000000 ]    mass: 174.966800  - symbol: Lu # 9    coordinates: [  0.333675660000000,  0.333675660000000,  0.000000000000000 ]    mass: 174.966800  - symbol: Lu # 10    coordinates: [  0.762600860000000,  0.625000000000000,  0.637600860000000 ]    mass: 174.966800  - symbol: Lu # 11    coordinates: [  0.987399140000000,  0.125000000000000,  0.362399140000000 ]    mass: 174.966800  - symbol: Lu # 12    coordinates: [  0.548709780000000,  0.920668400000000,  0.891343160000000 ]    mass: 174.966800  - symbol: Lu # 13    coordinates: [  0.416324340000000,  0.916324340000000,  0.500000000000000 ]    mass: 174.966800  - symbol: Lu # 14    coordinates: [  0.720674760000000,  0.329331600000000,  0.128041380000000 ]    mass: 174.966800  - symbol: Lu # 15    coordinates: [  0.670668400000000,  0.798709780000000,  0.391343160000000 ]    mass: 174.966800  - symbol: Lu # 16    coordinates: [  0.201290220000000,  0.592633380000000,  0.871958620000000 ]    mass: 174.966800  - symbol: Se # 17    coordinates: [  0.174389720000000,  0.288332100000000,  0.252002400000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.386116800000000,  0.630690400000000,  0.885551000000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.745139400000000,  0.500565800000000,  0.114449000000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.363883200000000,  0.749434200000000,  0.744573600000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.004860600000000,  0.619309600000000,  0.255426400000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.575610280000000,  0.327612680000000,  0.613942380000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.036329700000000,  0.922387320000000,  0.747997600000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.713670300000000,  0.961667900000000,  0.386057620000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.845404420000000,  0.946887020000000,  0.258375980000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.053112980000000,  0.311488960000000,  0.898517400000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.412971560000000,  0.154595580000000,  0.101482600000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.038332100000000,  0.424389720000000,  0.752002400000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.672387320000000,  0.286329700000000,  0.247997600000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.688511040000000,  0.587028440000000,  0.741624020000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.250565800000000,  0.995139400000000,  0.614449000000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.380690400000000,  0.636116800000000,  0.385551000000000 ]    mass: 78.960000  - symbol: Se # 33    coordinates: [  0.499434200000000,  0.613883200000000,  0.244573600000000 ]    mass: 78.960000  - symbol: Se # 34    coordinates: [  0.711667900000000,  0.963670300000000,  0.886057620000000 ]    mass: 78.960000  - symbol: Se # 35    coordinates: [  0.077612680000000,  0.825610280000000,  0.113942380000000 ]    mass: 78.960000  - symbol: Se # 36    coordinates: [  0.696887020000000,  0.095404420000000,  0.758375980000000 ]    mass: 78.960000  - symbol: Se # 37    coordinates: [  0.337028440000000,  0.938511040000000,  0.241624020000000 ]    mass: 78.960000  - symbol: Se # 38    coordinates: [  0.369309600000000,  0.254860600000000,  0.755426400000000 ]    mass: 78.960000  - symbol: Se # 39    coordinates: [  0.904595580000000,  0.662971560000000,  0.601482600000000 ]    mass: 78.960000  - symbol: Se # 40    coordinates: [  0.061488960000000,  0.303112980000000,  0.398517400000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.119037548612718,     0.039584834509012 ] # a*  - [     0.119037548612718,     0.000000000000000,     0.039584834509012 ] # b*  - [     0.119037548612718,     0.119037548612718,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.400710630000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.400710630000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.262199840000001 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.740307730000000,  0.868349110000000,  0.539017510000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.083675660000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.887600860000000,  0.250000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.166324340000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 5    coordinates: [  0.759692270000000,  0.868349110000000,  0.210982490000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 6    coordinates: [  0.240307730000000,  0.131650890000000,  0.210982490000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Lu # 7    coordinates: [  0.112399140000000,  0.750000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 8    coordinates: [  0.368349110000000,  0.740307730000000,  0.289017510000000 ]    mass: 174.966800    reduced_to: 8  - symbol: Lu # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.333675660000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 10    coordinates: [  0.250000000000000,  0.387600860000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 10  - symbol: Lu # 11    coordinates: [  0.750000000000000,  0.612399140000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 12    coordinates: [  0.631650890000000,  0.259692270000000,  0.289017510000000 ]    mass: 174.966800    reduced_to: 12  - symbol: Lu # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.416324340000000 ]    mass: 174.966800    reduced_to: 13  - symbol: Lu # 14    coordinates: [  0.868349110000000,  0.259692270000000,  0.460982490000000 ]    mass: 174.966800    reduced_to: 14  - symbol: Lu # 15    coordinates: [  0.259692270000000,  0.131650890000000,  0.539017510000000 ]    mass: 174.966800    reduced_to: 15  - symbol: Lu # 16    coordinates: [  0.131650890000000,  0.740307730000000,  0.460982490000000 ]    mass: 174.966800    reduced_to: 16  - symbol: Lu # 17    coordinates: [  0.240307730000000,  0.368349110000000,  0.039017510000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.583675660000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 19    coordinates: [  0.387600860000000,  0.750000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.666324340000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 21    coordinates: [  0.259692270000000,  0.368349110000000,  0.710982490000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 22    coordinates: [  0.740307730000000,  0.631650890000000,  0.710982490000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Lu # 23    coordinates: [  0.612399140000000,  0.250000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 24    coordinates: [  0.868349110000000,  0.240307730000000,  0.789017510000000 ]    mass: 174.966800    reduced_to: 8  - symbol: Lu # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.833675660000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 26    coordinates: [  0.750000000000000,  0.887600860000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 10  - symbol: Lu # 27    coordinates: [  0.250000000000000,  0.112399140000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 28    coordinates: [  0.131650890000000,  0.759692270000000,  0.789017510000000 ]    mass: 174.966800    reduced_to: 12  - symbol: Lu # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.916324340000000 ]    mass: 174.966800    reduced_to: 13  - symbol: Lu # 30    coordinates: [  0.368349110000000,  0.759692270000000,  0.960982490000000 ]    mass: 174.966800    reduced_to: 14  - symbol: Lu # 31    coordinates: [  0.759692270000000,  0.631650890000000,  0.039017510000000 ]    mass: 174.966800    reduced_to: 15  - symbol: Lu # 32    coordinates: [  0.631650890000000,  0.240307730000000,  0.960982490000000 ]    mass: 174.966800    reduced_to: 16  - symbol: Se # 33    coordinates: [  0.182972390000000,  0.069030010000000,  0.105359710000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.565062300000000,  0.320488700000000,  0.065628100000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.434937700000000,  0.679511300000000,  0.065628100000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.565062300000000,  0.179511300000000,  0.184371900000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 37    coordinates: [  0.434937700000000,  0.820488700000000,  0.184371900000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.182972390000000,  0.430969990000000,  0.144640290000000 ]    mass: 78.960000    reduced_to: 38  - symbol: Se # 39    coordinates: [  0.817027610000000,  0.930969990000000,  0.105359710000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.817027610000000,  0.569030010000000,  0.144640290000000 ]    mass: 78.960000    reduced_to: 40  - symbol: Se # 41    coordinates: [  0.679929290000000,  0.578446690000000,  0.266957730000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.078446690000000,  0.820070710000000,  0.233042270000000 ]    mass: 78.960000    reduced_to: 42  - symbol: Se # 43    coordinates: [  0.921553310000000,  0.179929290000000,  0.233042270000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.069030010000000,  0.682972390000000,  0.355359710000000 ]    mass: 78.960000    reduced_to: 44  - symbol: Se # 45    coordinates: [  0.930969990000000,  0.317027610000000,  0.355359710000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.320070710000000,  0.421553310000000,  0.266957730000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 47    coordinates: [  0.679511300000000,  0.934937700000000,  0.315628100000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 48    coordinates: [  0.320488700000000,  0.065062300000000,  0.315628100000000 ]    mass: 78.960000    reduced_to: 48  - symbol: Se # 49    coordinates: [  0.179511300000000,  0.065062300000000,  0.434371900000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.569030010000000,  0.317027610000000,  0.394640290000000 ]    mass: 78.960000    reduced_to: 50  - symbol: Se # 51    coordinates: [  0.430969990000000,  0.682972390000000,  0.394640290000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 52    coordinates: [  0.578446690000000,  0.179929290000000,  0.516957730000000 ]    mass: 78.960000    reduced_to: 52  - symbol: Se # 53    coordinates: [  0.421553310000000,  0.820070710000000,  0.516957730000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 54    coordinates: [  0.820488700000000,  0.934937700000000,  0.434371900000000 ]    mass: 78.960000    reduced_to: 54  - symbol: Se # 55    coordinates: [  0.179929290000000,  0.421553310000000,  0.483042270000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.820070710000000,  0.578446690000000,  0.483042270000000 ]    mass: 78.960000    reduced_to: 56  - symbol: Se # 57    coordinates: [  0.682972390000000,  0.569030010000000,  0.605359710000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 58    coordinates: [  0.065062300000000,  0.820488700000000,  0.565628100000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 59    coordinates: [  0.934937700000000,  0.179511300000000,  0.565628100000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 60    coordinates: [  0.065062300000000,  0.679511300000000,  0.684371900000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 61    coordinates: [  0.934937700000000,  0.320488700000000,  0.684371900000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 62    coordinates: [  0.682972390000000,  0.930969990000000,  0.644640290000000 ]    mass: 78.960000    reduced_to: 38  - symbol: Se # 63    coordinates: [  0.317027610000000,  0.430969990000000,  0.605359710000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 64    coordinates: [  0.317027610000000,  0.069030010000000,  0.644640290000000 ]    mass: 78.960000    reduced_to: 40  - symbol: Se # 65    coordinates: [  0.179929290000000,  0.078446690000000,  0.766957730000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 66    coordinates: [  0.578446690000000,  0.320070710000000,  0.733042270000000 ]    mass: 78.960000    reduced_to: 42  - symbol: Se # 67    coordinates: [  0.421553310000000,  0.679929290000000,  0.733042270000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 68    coordinates: [  0.569030010000000,  0.182972390000000,  0.855359710000000 ]    mass: 78.960000    reduced_to: 44  - symbol: Se # 69    coordinates: [  0.430969990000000,  0.817027610000000,  0.855359710000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 70    coordinates: [  0.820070710000000,  0.921553310000000,  0.766957730000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 71    coordinates: [  0.179511300000000,  0.434937700000000,  0.815628100000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 72    coordinates: [  0.820488700000000,  0.565062300000000,  0.815628100000000 ]    mass: 78.960000    reduced_to: 48  - symbol: Se # 73    coordinates: [  0.679511300000000,  0.565062300000000,  0.934371900000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 74    coordinates: [  0.069030010000000,  0.817027610000000,  0.894640290000000 ]    mass: 78.960000    reduced_to: 50  - symbol: Se # 75    coordinates: [  0.930969990000000,  0.182972390000000,  0.894640290000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 76    coordinates: [  0.078446690000000,  0.679929290000000,  0.016957730000000 ]    mass: 78.960000    reduced_to: 52  - symbol: Se # 77    coordinates: [  0.921553310000000,  0.320070710000000,  0.016957730000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 78    coordinates: [  0.320488700000000,  0.434937700000000,  0.934371900000000 ]    mass: 78.960000    reduced_to: 54  - symbol: Se # 79    coordinates: [  0.679929290000000,  0.921553310000000,  0.983042270000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 80    coordinates: [  0.320070710000000,  0.078446690000000,  0.983042270000000 ]    mass: 78.960000    reduced_to: 56supercell:  lattice:  - [     8.400710630000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.400710630000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.262199840000001 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.740307730000000,  0.868349110000000,  0.539017510000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.083675660000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.887600860000000,  0.250000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.166324340000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 5    coordinates: [  0.759692270000000,  0.868349110000000,  0.210982490000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 6    coordinates: [  0.240307730000000,  0.131650890000000,  0.210982490000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Lu # 7    coordinates: [  0.112399140000000,  0.750000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 8    coordinates: [  0.368349110000000,  0.740307730000000,  0.289017510000000 ]    mass: 174.966800    reduced_to: 8  - 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