# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f3cbb181-64e8-476d-b1ba-7e1dd3616932/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 Rb2Sn2Se5 / C2/c (15) / materials id 9322](https://mdr.nims.go.jp/datasets/b986dfbd-3262-4e5c-9344-7520fe060822)

## 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:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.759942850000000,    -4.270195190000000,     0.004045375000000 ] # a  - [     5.759942850000000,     4.270195190000000,     0.004045375000000 ] # b  - [    -3.728908040000000,     0.000000000000000,    11.431743590000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.810507390000000,  0.189492610000000,  0.750000000000000 ]    mass: 78.960000  - symbol: Se # 2    coordinates: [  0.189492610000000,  0.810507390000000,  0.250000000000000 ]    mass: 78.960000  - symbol: Se # 3    coordinates: [  0.621728590000000,  0.354990630000000,  0.381295470000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.645009370000000,  0.378271410000000,  0.118704530000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.378271410000000,  0.645009370000000,  0.618704530000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.354990630000000,  0.621728590000000,  0.881295470000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.243352140000000,  0.129816120000000,  0.534015160000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.870183880000000,  0.756647860000000,  0.965984840000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.129816120000000,  0.243352140000000,  0.034015160000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.756647860000000,  0.870183880000000,  0.465984840000000 ]    mass: 78.960000  - symbol: Rb # 11    coordinates: [  0.062497780000000,  0.410078800000000,  0.322929970000000 ]    mass: 85.467800  - symbol: Rb # 12    coordinates: [  0.589921200000000,  0.937502220000000,  0.177070030000000 ]    mass: 85.467800  - symbol: Rb # 13    coordinates: [  0.937502220000000,  0.589921200000000,  0.677070030000000 ]    mass: 85.467800  - symbol: Rb # 14    coordinates: [  0.410078800000000,  0.062497780000000,  0.822929970000000 ]    mass: 85.467800  - symbol: Sn # 15    coordinates: [  0.553181270000000,  0.253081830000000,  0.557147610000000 ]    mass: 118.710000  - symbol: Sn # 16    coordinates: [  0.746918170000000,  0.446818730000000,  0.942852390000000 ]    mass: 118.710000  - symbol: Sn # 17    coordinates: [  0.446818730000000,  0.746918170000000,  0.442852390000000 ]    mass: 118.710000  - symbol: Sn # 18    coordinates: [  0.253081830000000,  0.553181270000000,  0.057147610000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.086786534742350,    -0.117090666293407,     0.028308805618031 ] # a*  - [     0.086786534742350,     0.117090666293407,     0.028308805618031 ] # b*  - [    -0.000061422664919,     0.000000000000000,     0.087455684485917 ] # c*unit_cell:  lattice:  - [    11.519885700000000,     0.000000000000000,     0.008090750000000 ] # a  - [     0.000000000000000,     8.540390380000000,     0.000000000000000 ] # b  - [    -3.728908040000000,     0.000000000000000,    11.431743590000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.000000000000000,  0.189492610000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.000000000000000,  0.810507390000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.988359610000000,  0.366631020000000,  0.381295470000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.011640390000000,  0.366631020000000,  0.118704530000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.011640390000000,  0.633368980000000,  0.618704530000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.988359610000000,  0.633368980000000,  0.881295470000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.686584130000000,  0.443231990000000,  0.534015160000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.313415870000000,  0.443231990000000,  0.965984840000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.686584130000000,  0.556768010000000,  0.034015160000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.313415870000000,  0.556768010000000,  0.465984840000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.500000000000000,  0.689492610000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 12    coordinates: [  0.500000000000000,  0.310507390000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 13    coordinates: [  0.488359610000000,  0.866631020000000,  0.381295470000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 14    coordinates: [  0.511640390000000,  0.866631020000000,  0.118704530000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 15    coordinates: [  0.511640390000000,  0.133368980000000,  0.618704530000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 16    coordinates: [  0.488359610000000,  0.133368980000000,  0.881295470000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 17    coordinates: [  0.186584130000000,  0.943231990000000,  0.534015160000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 18    coordinates: [  0.813415870000000,  0.943231990000000,  0.965984840000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 19    coordinates: [  0.186584130000000,  0.056768010000000,  0.034015160000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 20    coordinates: [  0.813415870000000,  0.056768010000000,  0.465984840000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Rb # 21    coordinates: [  0.736288290000000,  0.673790510000000,  0.322929970000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 22    coordinates: [  0.263711710000000,  0.673790510000000,  0.177070030000000 ]    mass: 85.467800    reduced_to: 22  - symbol: Rb # 23    coordinates: [  0.263711710000000,  0.326209490000000,  0.677070030000000 ]    mass: 85.467800    reduced_to: 23  - symbol: Rb # 24    coordinates: [  0.736288290000000,  0.326209490000000,  0.822929970000000 ]    mass: 85.467800    reduced_to: 24  - symbol: Rb # 25    coordinates: [  0.236288290000000,  0.173790510000000,  0.322929970000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 26    coordinates: [  0.763711710000000,  0.173790510000000,  0.177070030000000 ]    mass: 85.467800    reduced_to: 22  - symbol: Rb # 27    coordinates: [  0.763711710000000,  0.826209490000000,  0.677070030000000 ]    mass: 85.467800    reduced_to: 23  - symbol: Rb # 28    coordinates: [  0.236288290000000,  0.826209490000000,  0.822929970000000 ]    mass: 85.467800    reduced_to: 24  - symbol: Sn # 29    coordinates: [  0.903131550000000,  0.349950280000000,  0.557147610000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 30    coordinates: [  0.096868450000000,  0.349950280000000,  0.942852390000000 ]    mass: 118.710000    reduced_to: 30  - symbol: Sn # 31    coordinates: [  0.096868450000000,  0.650049720000000,  0.442852390000000 ]    mass: 118.710000    reduced_to: 31  - symbol: Sn # 32    coordinates: [  0.903131550000000,  0.650049720000000,  0.057147610000000 ]    mass: 118.710000    reduced_to: 32  - symbol: Sn # 33    coordinates: [  0.403131550000000,  0.849950280000000,  0.557147610000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 34    coordinates: [  0.596868450000000,  0.849950280000000,  0.942852390000000 ]    mass: 118.710000    reduced_to: 30  - symbol: Sn # 35    coordinates: [  0.596868450000000,  0.150049720000000,  0.442852390000000 ]    mass: 118.710000    reduced_to: 31  - symbol: Sn # 36    coordinates: [  0.403131550000000,  0.150049720000000,  0.057147610000000 ]    mass: 118.710000    reduced_to: 32supercell:  lattice:  - [    23.039771399999999,     0.000000000000000,     0.016181500000000 ] # a  - [     0.000000000000000,    17.080780760000000,     0.000000000000000 ] # b  - [    -3.728908040000000,     0.000000000000000,    11.431743590000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.000000000000000,  0.094746305000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.500000000000000,  0.094746305000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.594746305000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 4    coordinates: [  0.500000000000000,  0.594746305000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 5    coordinates: [  0.000000000000000,  0.405253695000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.500000000000000,  0.405253695000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 7    coordinates: [  0.000000000000000,  0.905253695000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 8    coordinates: [  0.500000000000000,  0.905253695000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 9    coordinates: [  0.494179805000000,  0.183315510000000,  0.381295470000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.994179805000000,  0.183315510000000,  0.381295470000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 11    coordinates: [  0.494179805000000,  0.683315510000000,  0.381295470000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 12    coordinates: [  0.994179805000000,  0.683315510000000,  0.381295470000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 13    coordinates: [  0.005820195000000,  0.183315510000000,  0.118704530000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.505820195000000,  0.183315510000000,  0.118704530000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 15    coordinates: [  0.005820195000000,  0.683315510000000,  0.118704530000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 16    coordinates: [  0.505820195000000,  0.683315510000000,  0.118704530000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 17    coordinates: [  0.005820195000000,  0.316684490000000,  0.618704530000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.505820195000000,  0.316684490000000,  0.618704530000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 19    coordinates: [  0.005820195000000,  0.816684490000000,  0.618704530000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 20    coordinates: [  0.505820195000000,  0.816684490000000,  0.618704530000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 21    coordinates: [  0.494179805000000,  0.316684490000000,  0.881295470000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.994179805000000,  0.316684490000000,  0.881295470000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 23    coordinates: [  0.494179805000000,  0.816684490000000,  0.881295470000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 24    coordinates: [  0.994179805000000,  0.816684490000000,  0.881295470000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 25    coordinates: [  0.343292065000000,  0.221615995000000,  0.534015160000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.843292065000000,  0.221615995000000,  0.534015160000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.343292065000000,  0.721615995000000,  0.534015160000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 28    coordinates: [  0.843292065000000,  0.721615995000000,  0.534015160000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 29    coordinates: [  0.156707935000000,  0.221615995000000,  0.965984840000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.656707935000000,  0.221615995000000,  0.965984840000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 31    coordinates: [  0.156707935000000,  0.721615995000000,  0.965984840000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 32    coordinates: [  0.656707935000000,  0.721615995000000,  0.965984840000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 33    coordinates: [  0.343292065000000,  0.278384005000000,  0.034015160000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.843292065000000,  0.278384005000000,  0.034015160000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.343292065000000,  0.778384005000000,  0.034015160000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 36    coordinates: [  0.843292065000000,  0.778384005000000,  0.034015160000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 37    coordinates: [  0.156707935000000,  0.278384005000000,  0.465984840000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.656707935000000,  0.278384005000000,  0.465984840000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.156707935000000,  0.778384005000000,  0.465984840000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 40    coordinates: [  0.656707935000000,  0.778384005000000,  0.465984840000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 41    coordinates: [  0.250000000000000,  0.344746305000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 42    coordinates: [  0.750000000000000,  0.344746305000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 43    coordinates: [  0.250000000000000,  0.844746305000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 44    coordinates: [  0.750000000000000,  0.844746305000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 45    coordinates: [  0.250000000000000,  0.155253695000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 46    coordinates: [  0.750000000000000,  0.155253695000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 47    coordinates: [  0.250000000000000,  0.655253695000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 48    coordinates: [  0.750000000000000,  0.655253695000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 49    coordinates: [  0.244179805000000,  0.433315510000000,  0.381295470000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 50    coordinates: [  0.744179805000000,  0.433315510000000,  0.381295470000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 51    coordinates: [  0.244179805000000,  0.933315510000000,  0.381295470000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 52    coordinates: [  0.744179805000000,  0.933315510000000,  0.381295470000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 53    coordinates: [  0.255820195000000,  0.433315510000000,  0.118704530000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 54    coordinates: [  0.755820195000000,  0.433315510000000,  0.118704530000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 55    coordinates: [  0.255820195000000,  0.933315510000000,  0.118704530000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 56    coordinates: [  0.755820195000000,  0.933315510000000,  0.118704530000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 57    coordinates: [  0.255820195000000,  0.066684490000000,  0.618704530000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 58    coordinates: [  0.755820195000000,  0.066684490000000,  0.618704530000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 59    coordinates: [  0.255820195000000,  0.566684490000000,  0.618704530000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 60    coordinates: [  0.755820195000000,  0.566684490000000,  0.618704530000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 61    coordinates: [  0.244179805000000,  0.066684490000000,  0.881295470000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 62    coordinates: [  0.744179805000000,  0.066684490000000,  0.881295470000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 63    coordinates: [  0.244179805000000,  0.566684490000000,  0.881295470000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 64    coordinates: [  0.744179805000000,  0.566684490000000,  0.881295470000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 65    coordinates: [  0.093292065000000,  0.471615995000000,  0.534015160000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 66    coordinates: [  0.593292065000000,  0.471615995000000,  0.534015160000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 67    coordinates: [  0.093292065000000,  0.971615995000000,  0.534015160000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 68    coordinates: [  0.593292065000000,  0.971615995000000,  0.534015160000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 69    coordinates: [  0.406707935000000,  0.471615995000000,  0.965984840000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 70    coordinates: [  0.906707935000000,  0.471615995000000,  0.965984840000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 71    coordinates: [  0.406707935000000,  0.971615995000000,  0.965984840000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 72    coordinates: [  0.906707935000000,  0.971615995000000,  0.965984840000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 73    coordinates: [  0.093292065000000,  0.028384005000000,  0.034015160000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 74    coordinates: [  0.593292065000000,  0.028384005000000,  0.034015160000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 75    coordinates: [  0.093292065000000,  0.528384005000000,  0.034015160000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 76    coordinates: [  0.593292065000000,  0.528384005000000,  0.034015160000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 77    coordinates: [  0.406707935000000,  0.028384005000000,  0.465984840000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 78    coordinates: [  0.906707935000000,  0.028384005000000,  0.465984840000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 79    coordinates: [  0.406707935000000,  0.528384005000000,  0.465984840000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 80    coordinates: [  0.906707935000000,  0.528384005000000,  0.465984840000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Rb # 81    coordinates: [  0.368144145000000,  0.336895255000000,  0.322929970000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 82    coordinates: [  0.868144145000000,  0.336895255000000,  0.322929970000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 83    coordinates: [  0.368144145000000,  0.836895255000000,  0.322929970000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 84    coordinates: [  0.868144145000000,  0.836895255000000,  0.322929970000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 85    coordinates: [  0.131855855000000,  0.336895255000000,  0.177070030000000 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 86    coordinates: [  0.631855855000000,  0.336895255000000,  0.177070030000000 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 87    coordinates: [  0.131855855000000,  0.836895255000000,  0.177070030000000 ]    mass: 85.467800    reduced_to: 85  - 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