# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a24b07c0-344b-4e7d-82bb-a133936724c3/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 K2B2Se7 / C2/c (15) / materials id 542637](https://mdr.nims.go.jp/datasets/846004df-3075-4e7b-a7ee-36924727b1dc)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.709378245000000,    -3.559073010000000,     0.085332700000000 ] # a  - [     7.709378245000000,     3.559073010000000,     0.085332700000000 ] # b  - [    -6.287661500000000,     0.000000000000000,    10.410445240000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.610376700000000,  0.155262840000000,  0.153018420000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.844737160000000,  0.389623300000000,  0.346981580000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.389623300000000,  0.844737160000000,  0.846981580000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.155262840000000,  0.610376700000000,  0.653018420000000 ]    mass: 10.811000  - symbol: K  # 5    coordinates: [  0.883128750000000,  0.325710390000000,  0.021723830000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.674289610000000,  0.116871250000000,  0.478276170000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.116871250000000,  0.674289610000000,  0.978276170000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.325710390000000,  0.883128750000000,  0.521723830000000 ]    mass: 39.098300  - symbol: Se # 9    coordinates: [  0.540299630000000,  0.459700370000000,  0.250000000000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.459700370000000,  0.540299630000000,  0.750000000000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.431560930000000,  0.822622630000000,  0.019377080000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.177377370000000,  0.568439070000000,  0.480622920000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.568439070000000,  0.177377370000000,  0.980622920000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.822622630000000,  0.431560930000000,  0.519377080000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.388226220000000,  0.148085600000000,  0.170896510000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.851914400000000,  0.611773780000000,  0.329103490000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.611773780000000,  0.851914400000000,  0.829103490000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.148085600000000,  0.388226220000000,  0.670896510000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.906597990000000,  0.926695390000000,  0.232390460000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.073304610000000,  0.093402010000000,  0.267609540000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.093402010000000,  0.073304610000000,  0.767609540000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.926695390000000,  0.906597990000000,  0.732390460000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.064425375145226,    -0.140486019419984,     0.038911395390395 ] # a*  - [     0.064425375145226,     0.140486019419984,     0.038911395390395 ] # b*  - [    -0.001056168316132,     0.000000000000000,     0.095419470372349 ] # c*unit_cell:  lattice:  - [    15.418756490000000,     0.000000000000000,     0.170665400000000 ] # a  - [     0.000000000000000,     7.118146020000000,     0.000000000000000 ] # b  - [    -6.287661500000000,     0.000000000000000,    10.410445240000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.382819770000000,  0.772443070000000,  0.153018420000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.617180230000000,  0.772443070000000,  0.346981580000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.617180230000000,  0.227556930000000,  0.846981580000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.382819770000000,  0.227556930000000,  0.653018420000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.882819770000000,  0.272443070000000,  0.153018420000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 6    coordinates: [  0.117180230000000,  0.272443070000000,  0.346981580000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 7    coordinates: [  0.117180230000000,  0.727556930000000,  0.846981580000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 8    coordinates: [  0.882819770000000,  0.727556930000000,  0.653018420000000 ]    mass: 10.811000    reduced_to: 4  - symbol: K  # 9    coordinates: [  0.104419570000000,  0.221290820000000,  0.021723830000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.395580430000000,  0.721290820000000,  0.478276170000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.895580430000000,  0.778709180000000,  0.978276170000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.604419570000000,  0.278709180000000,  0.521723830000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.604419570000000,  0.721290820000000,  0.021723830000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 14    coordinates: [  0.895580430000000,  0.221290820000000,  0.478276170000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 15    coordinates: [  0.395580430000000,  0.278709180000000,  0.978276170000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 16    coordinates: [  0.104419570000000,  0.778709180000000,  0.521723830000000 ]    mass: 39.098300    reduced_to: 12  - symbol: Se # 17    coordinates: [  0.500000000000000,  0.959700370000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.500000000000000,  0.040299630000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.127091780000000,  0.695530850000000,  0.019377080000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.372908220000000,  0.195530850000000,  0.480622920000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.872908220000000,  0.304469150000000,  0.980622920000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.627091780000000,  0.804469150000000,  0.519377080000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.268155910000000,  0.879929690000000,  0.170896510000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.231844090000000,  0.379929690000000,  0.329103490000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.731844090000000,  0.120070310000000,  0.829103490000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.768155910000000,  0.620070310000000,  0.670896510000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.416646690000000,  0.510048700000000,  0.232390460000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.583353310000000,  0.510048700000000,  0.267609540000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.583353310000000,  0.489951300000000,  0.767609540000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.416646690000000,  0.489951300000000,  0.732390460000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.000000000000000,  0.459700370000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 32    coordinates: [  0.000000000000000,  0.540299630000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 33    coordinates: [  0.627091780000000,  0.195530850000000,  0.019377080000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 34    coordinates: [  0.872908220000000,  0.695530850000000,  0.480622920000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 35    coordinates: [  0.372908220000000,  0.804469150000000,  0.980622920000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 36    coordinates: [  0.127091780000000,  0.304469150000000,  0.519377080000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 37    coordinates: [  0.768155910000000,  0.379929690000000,  0.170896510000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 38    coordinates: [  0.731844090000000,  0.879929690000000,  0.329103490000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 39    coordinates: [  0.231844090000000,  0.620070310000000,  0.829103490000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 40    coordinates: [  0.268155910000000,  0.120070310000000,  0.670896510000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 41    coordinates: [  0.916646690000000,  0.010048700000000,  0.232390460000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 42    coordinates: [  0.083353310000000,  0.010048700000000,  0.267609540000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 43    coordinates: [  0.083353310000000,  0.989951300000000,  0.767609540000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 44    coordinates: [  0.916646690000000,  0.989951300000000,  0.732390460000000 ]    mass: 78.960000    reduced_to: 30supercell:  lattice:  - [    15.418756490000000,     0.000000000000000,     0.170665400000000 ] # a  - [     0.000000000000000,    14.236292040000000,     0.000000000000000 ] # b  - [    -6.287661500000000,     0.000000000000000,    10.410445240000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.382819770000000,  0.386221535000000,  0.153018420000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.382819770000000,  0.886221535000000,  0.153018420000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.617180230000000,  0.386221535000000,  0.346981580000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.617180230000000,  0.886221535000000,  0.346981580000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 5    coordinates: [  0.617180230000000,  0.113778465000000,  0.846981580000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.617180230000000,  0.613778465000000,  0.846981580000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.382819770000000,  0.113778465000000,  0.653018420000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.382819770000000,  0.613778465000000,  0.653018420000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 9    coordinates: [  0.882819770000000,  0.136221535000000,  0.153018420000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.882819770000000,  0.636221535000000,  0.153018420000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 11    coordinates: [  0.117180230000000,  0.136221535000000,  0.346981580000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 12    coordinates: [  0.117180230000000,  0.636221535000000,  0.346981580000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 13    coordinates: [  0.117180230000000,  0.363778465000000,  0.846981580000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 14    coordinates: [  0.117180230000000,  0.863778465000000,  0.846981580000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 15    coordinates: [  0.882819770000000,  0.363778465000000,  0.653018420000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 16    coordinates: [  0.882819770000000,  0.863778465000000,  0.653018420000000 ]    mass: 10.811000    reduced_to: 7  - symbol: K  # 17    coordinates: [  0.104419570000000,  0.110645410000000,  0.021723830000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.104419570000000,  0.610645410000000,  0.021723830000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 19    coordinates: [  0.395580430000000,  0.360645410000000,  0.478276170000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.395580430000000,  0.860645410000000,  0.478276170000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 21    coordinates: [  0.895580430000000,  0.389354590000000,  0.978276170000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.895580430000000,  0.889354590000000,  0.978276170000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 23    coordinates: [  0.604419570000000,  0.139354590000000,  0.521723830000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 24    coordinates: [  0.604419570000000,  0.639354590000000,  0.521723830000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 25    coordinates: [  0.604419570000000,  0.360645410000000,  0.021723830000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 26    coordinates: [  0.604419570000000,  0.860645410000000,  0.021723830000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 27    coordinates: [  0.895580430000000,  0.110645410000000,  0.478276170000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 28    coordinates: [  0.895580430000000,  0.610645410000000,  0.478276170000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 29    coordinates: [  0.395580430000000,  0.139354590000000,  0.978276170000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 30    coordinates: [  0.395580430000000,  0.639354590000000,  0.978276170000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 31    coordinates: [  0.104419570000000,  0.389354590000000,  0.521723830000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 32    coordinates: [  0.104419570000000,  0.889354590000000,  0.521723830000000 ]    mass: 39.098300    reduced_to: 23  - symbol: Se # 33    coordinates: [  0.500000000000000,  0.479850185000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.500000000000000,  0.979850185000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.500000000000000,  0.020149815000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.500000000000000,  0.520149815000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 37    coordinates: [  0.127091780000000,  0.347765425000000,  0.019377080000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.127091780000000,  0.847765425000000,  0.019377080000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.372908220000000,  0.097765425000000,  0.480622920000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.372908220000000,  0.597765425000000,  0.480622920000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 41    coordinates: [  0.872908220000000,  0.152234575000000,  0.980622920000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.872908220000000,  0.652234575000000,  0.980622920000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 43    coordinates: [  0.627091780000000,  0.402234575000000,  0.519377080000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.627091780000000,  0.902234575000000,  0.519377080000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 45    coordinates: [  0.268155910000000,  0.439964845000000,  0.170896510000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.268155910000000,  0.939964845000000,  0.170896510000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 47    coordinates: [  0.231844090000000,  0.189964845000000,  0.329103490000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 48    coordinates: [  0.231844090000000,  0.689964845000000,  0.329103490000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 49    coordinates: [  0.731844090000000,  0.060035155000000,  0.829103490000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.731844090000000,  0.560035155000000,  0.829103490000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.768155910000000,  0.310035155000000,  0.670896510000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 52    coordinates: [  0.768155910000000,  0.810035155000000,  0.670896510000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 53    coordinates: [  0.416646690000000,  0.255024350000000,  0.232390460000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 54    coordinates: [  0.416646690000000,  0.755024350000000,  0.232390460000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 55    coordinates: [  0.583353310000000,  0.255024350000000,  0.267609540000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.583353310000000,  0.755024350000000,  0.267609540000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 57    coordinates: [  0.583353310000000,  0.244975650000000,  0.767609540000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 58    coordinates: [  0.583353310000000,  0.744975650000000,  0.767609540000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 59    coordinates: [  0.416646690000000,  0.244975650000000,  0.732390460000000 ]    mass: 78.960000    reduced_to: 59  - symbol: Se # 60    coordinates: [  0.416646690000000,  0.744975650000000,  0.732390460000000 ]    mass: 78.960000    reduced_to: 59  - 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