# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0d3cf2fa-1972-41e8-9057-ee2d122a53f9/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 K2Sn(H2N)6 / R-3 (148) / materials id 643371](https://mdr.nims.go.jp/datasets/a6f6dc68-4886-469b-a22e-dba9dd384b55)

## 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:  - [     3.131538026666669,     1.807994293333332,     6.685393189999993 ] # a  - [    -3.131537993333330,     1.807994333333331,     6.685393189999993 ] # b  - [    -0.000000033333330,    -3.615988626666668,     6.685393189999993 ] # c  points:  - symbol: K  # 1    coordinates: [  0.178062260000000,  0.178062260000001,  0.178062260000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.821937740000000,  0.821937730000000,  0.821937740000000 ]    mass: 39.098300  - symbol: Sn # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000  - symbol: H  # 4    coordinates: [  0.267495230000000,  0.290002610000000,  0.665686620000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.665686620000000,  0.267495210000000,  0.290002630000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.290002630000000,  0.665686600000000,  0.267495230000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.732504760000000,  0.709997390000001,  0.334313380000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.334313380000000,  0.732504780000001,  0.709997370000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.709997370000000,  0.334313400000001,  0.732504760000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.987724650000000,  0.469209540000000,  0.653797430000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.653797430000000,  0.987724660000000,  0.469209530000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.469209530000000,  0.653797440000000,  0.987724650000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.012275350000000,  0.530790480000001,  0.346202570000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.346202570000000,  0.012275350000001,  0.530790480000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.530790480000000,  0.346202570000001,  0.012275350000000 ]    mass: 1.007940  - symbol: N  # 16    coordinates: [  0.074755170000000,  0.342095860000000,  0.780121290000000 ]    mass: 14.006700  - symbol: N  # 17    coordinates: [  0.780121290000000,  0.074755170000000,  0.342095860000000 ]    mass: 14.006700  - symbol: N  # 18    coordinates: [  0.342095860000000,  0.780121290000000,  0.074755170000000 ]    mass: 14.006700  - symbol: N  # 19    coordinates: [  0.925244820000000,  0.657904140000001,  0.219878710000000 ]    mass: 14.006700  - symbol: N  # 20    coordinates: [  0.219878710000000,  0.925244820000001,  0.657904140000000 ]    mass: 14.006700  - symbol: N  # 21    coordinates: [  0.657904140000000,  0.219878710000001,  0.925244820000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.159665953358064,     0.092183179325542,     0.049859944487922 ] # a*  - [    -0.159665952180582,     0.092183182269245,     0.049859944487922 ] # b*  - [    -0.000000001177481,    -0.184366361594788,     0.049859944487922 ] # c*unit_cell:  lattice:  - [     6.263076020000000,    -0.000000040000000,     0.000000000000000 ] # a  - [    -3.131537960000000,     5.423982960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.056179570000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.178062260000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.155271070000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.511395600000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.488604400000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.844728930000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.821937740000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Sn # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 118.710000    reduced_to: 7  - symbol: H  # 10    coordinates: [  0.193100410000000,  0.408708200000000,  0.074394820000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.591291800000000,  0.784392190000000,  0.074394820000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.215607810000000,  0.806899590000000,  0.074394820000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.473566250000000,  0.924625130000000,  0.258938510000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.075374870000000,  0.548941140000000,  0.258938510000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.451058860000000,  0.526433750000000,  0.258938510000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.950814110000000,  0.383113110000000,  0.036910540000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.616886890000000,  0.567701010000000,  0.036910540000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.432298990000000,  0.049185890000000,  0.036910540000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.715852550000000,  0.950220230000000,  0.296422800000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.049779770000000,  0.765632320000000,  0.296422800000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.234367680000000,  0.284147450000000,  0.296422800000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.859767080000000,  0.742041530000000,  0.407728150000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.257958470000000,  0.117725530000000,  0.407728150000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.882274470000000,  0.140232920000000,  0.407728150000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.140232920000000,  0.257958470000000,  0.592271850000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.742041530000000,  0.882274470000000,  0.592271850000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.117725530000000,  0.859767080000000,  0.592271850000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 28    coordinates: [  0.617480780000000,  0.716446440000000,  0.370243870000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 29    coordinates: [  0.283553560000000,  0.901034340000000,  0.370243870000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 30    coordinates: [  0.098965660000000,  0.382519220000000,  0.370243870000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 31    coordinates: [  0.382519220000000,  0.283553560000000,  0.629756130000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.716446440000000,  0.098965660000000,  0.629756130000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 33    coordinates: [  0.901034340000000,  0.617480780000000,  0.629756130000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 34    coordinates: [  0.526433750000000,  0.075374870000000,  0.741061490000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 35    coordinates: [  0.924625130000000,  0.451058860000000,  0.741061490000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 36    coordinates: [  0.548941140000000,  0.473566250000000,  0.741061490000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 37    coordinates: [  0.806899590000000,  0.591291800000000,  0.925605180000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 38    coordinates: [  0.408708200000000,  0.215607810000000,  0.925605180000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 39    coordinates: [  0.784392190000000,  0.193100410000000,  0.925605180000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 40    coordinates: [  0.284147450000000,  0.049779770000000,  0.703577200000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 41    coordinates: [  0.950220230000000,  0.234367680000000,  0.703577200000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 42    coordinates: [  0.765632320000000,  0.715852550000000,  0.703577200000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 43    coordinates: [  0.049185890000000,  0.616886890000000,  0.963089460000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 44    coordinates: [  0.383113110000000,  0.432298990000000,  0.963089460000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 45    coordinates: [  0.567701010000000,  0.950814110000000,  0.963089460000000 ]    mass: 1.007940    reduced_to: 21  - symbol: N  # 46    coordinates: [  0.009097730000000,  0.285536150000000,  0.065657440000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 47    coordinates: [  0.714463850000000,  0.723561580000000,  0.065657440000000 ]    mass: 14.006700    reduced_to: 47  - symbol: N  # 48    coordinates: [  0.276438420000000,  0.990902270000000,  0.065657440000000 ]    mass: 14.006700    reduced_to: 48  - symbol: N  # 49    coordinates: [  0.657568930000000,  0.047797180000000,  0.267675890000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 50    coordinates: [  0.952202820000000,  0.609771750000000,  0.267675890000000 ]    mass: 14.006700    reduced_to: 50  - symbol: N  # 51    coordinates: [  0.390228250000000,  0.342431070000000,  0.267675890000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 52    coordinates: [  0.675764400000000,  0.618869480000000,  0.398990780000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 53    coordinates: [  0.381130520000000,  0.056894920000000,  0.398990780000000 ]    mass: 14.006700    reduced_to: 47  - symbol: N  # 54    coordinates: [  0.943105080000000,  0.324235600000000,  0.398990780000000 ]    mass: 14.006700    reduced_to: 48  - symbol: N  # 55    coordinates: [  0.324235600000000,  0.381130520000000,  0.601009220000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 56    coordinates: [  0.618869480000000,  0.943105080000000,  0.601009220000000 ]    mass: 14.006700    reduced_to: 50  - symbol: N  # 57    coordinates: [  0.056894920000000,  0.675764400000000,  0.601009220000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 58    coordinates: [  0.342431070000000,  0.952202820000000,  0.732324110000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 59    coordinates: [  0.047797180000000,  0.390228250000000,  0.732324110000000 ]    mass: 14.006700    reduced_to: 47  - symbol: N  # 60    coordinates: [  0.609771750000000,  0.657568930000000,  0.732324110000000 ]    mass: 14.006700    reduced_to: 48  - symbol: N  # 61    coordinates: [  0.990902270000000,  0.714463850000000,  0.934342560000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 62    coordinates: [  0.285536150000000,  0.276438420000000,  0.934342560000000 ]    mass: 14.006700    reduced_to: 50  - symbol: N  # 63    coordinates: [  0.723561580000000,  0.009097730000000,  0.934342560000000 ]    mass: 14.006700    reduced_to: 51supercell:  lattice:  - [     6.263076020000000,    -0.000000040000000,     0.000000000000000 ] # a  - [    -3.131537960000000,     5.423982960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.056179570000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.178062260000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.155271070000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.511395600000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.488604400000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.844728930000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.821937740000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Sn # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 118.710000    reduced_to: 7  - symbol: H  # 10    coordinates: [  0.193100410000000,  0.408708200000000,  0.074394820000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.591291800000000,  0.784392190000000,  0.074394820000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.215607810000000,  0.806899590000000,  0.074394820000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.473566250000000,  0.924625130000000,  0.258938510000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.075374870000000,  0.548941140000000,  0.258938510000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.451058860000000,  0.526433750000000,  0.258938510000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.950814110000000,  0.383113110000000,  0.036910540000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.616886890000000,  0.567701010000000,  0.036910540000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.432298990000000,  0.049185890000000,  0.036910540000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.715852550000000,  0.950220230000000,  0.296422800000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.049779770000000,  0.765632320000000,  0.296422800000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.234367680000000,  0.284147450000000,  0.296422800000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.859767080000000,  0.742041530000000,  0.407728150000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.257958470000000,  0.117725530000000,  0.407728150000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.882274470000000,  0.140232920000000,  0.407728150000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.140232920000000,  0.257958470000000,  0.592271850000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.742041530000000,  0.882274470000000,  0.592271850000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.117725530000000,  0.859767080000000,  0.592271850000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 28    coordinates: [  0.617480780000000,  0.716446440000000,  0.370243870000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 29    coordinates: [  0.283553560000000,  0.901034340000000,  0.370243870000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 30    coordinates: [  0.098965660000000,  0.382519220000000,  0.370243870000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 31    coordinates: [  0.382519220000000,  0.283553560000000,  0.629756130000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.716446440000000,  0.098965660000000,  0.629756130000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 33    coordinates: [  0.901034340000000,  0.617480780000000,  0.629756130000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 34    coordinates: [  0.526433750000000,  0.075374870000000,  0.741061490000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 35    coordinates: [  0.924625130000000,  0.451058860000000,  0.741061490000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 36    coordinates: [  0.548941140000000,  0.473566250000000,  0.741061490000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 37    coordinates: [  0.806899590000000,  0.591291800000000,  0.925605180000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 38    coordinates: [  0.408708200000000,  0.215607810000000,  0.925605180000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 39    coordinates: [  0.784392190000000,  0.193100410000000,  0.925605180000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 40    coordinates: [  0.284147450000000,  0.049779770000000,  0.703577200000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 41    coordinates: [  0.950220230000000,  0.234367680000000,  0.703577200000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 42    coordinates: [  0.765632320000000,  0.715852550000000,  0.703577200000000 ]    mass: 1.007940    reduced_to: 18  - 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