# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/831d02f6-eb32-4198-91cb-05f22dfbffdb/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 KHS / R3m (160) / materials id 38011](https://mdr.nims.go.jp/datasets/e99c18b4-8b47-4913-b3e0-1815ebf404d8)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R3m"  number: 160  Hall_symbol: "R 3 -2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     2.465873670000002,     1.423672826666665,     3.190336923333330 ] # a  - [    -2.465873669999997,     1.423672826666665,     3.190336923333330 ] # b  - [     0.000000000000002,    -2.847345653333335,     3.190336923333330 ] # c  points:  - symbol: H  # 1    coordinates: [  0.356373970000000,  0.356373980000000,  0.356373970000000 ]    mass: 1.007940  - symbol: K  # 2    coordinates: [  0.994232770000000,  0.994232780000002,  0.994232770000000 ]    mass: 39.098300  - symbol: S  # 3    coordinates: [  0.498393250000000,  0.498393260000001,  0.498393250000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.202767889565081,     0.117068095664152,     0.104482172680702 ] # a*  - [    -0.202767889565081,     0.117068095664152,     0.104482172680702 ] # b*  - [    -0.000000000000000,    -0.234136191328303,     0.104482172680702 ] # c*unit_cell:  lattice:  - [     4.931747340000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.465873670000000,     4.271018480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.571010769999999 ] # c  points:  - symbol: H  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.023040640000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.356373970000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.689707310000000 ]    mass: 1.007940    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.660899440000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.994232780000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.327566110000000 ]    mass: 39.098300    reduced_to: 4  - symbol: S  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.165059920000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.498393250000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.831726590000000 ]    mass: 32.065000    reduced_to: 7supercell:  lattice:  - [     9.863494680000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.931747340000000,     8.542036960000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.142021539999998 ] # c  points:  - symbol: H  # 1    coordinates: [  0.166666665000000,  0.333333335000000,  0.011520320000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.666666665000000,  0.333333335000000,  0.011520320000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.166666665000000,  0.833333335000000,  0.011520320000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 4    coordinates: [  0.666666665000000,  0.833333335000000,  0.011520320000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.511520320000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.511520320000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.511520320000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.511520320000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.178186985000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.178186985000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.178186985000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.178186985000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.678186985000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.678186985000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.678186985000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.678186985000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 17    coordinates: [  0.333333335000000,  0.166666665000000,  0.344853655000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 18    coordinates: [  0.833333335000000,  0.166666665000000,  0.344853655000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 19    coordinates: [  0.333333335000000,  0.666666665000000,  0.344853655000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 20    coordinates: [  0.833333335000000,  0.666666665000000,  0.344853655000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.844853655000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.844853655000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.844853655000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.844853655000000 ]    mass: 1.007940    reduced_to: 1  - symbol: K  # 25    coordinates: [  0.166666665000000,  0.333333335000000,  0.330449720000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.666666665000000,  0.333333335000000,  0.330449720000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 27    coordinates: [  0.166666665000000,  0.833333335000000,  0.330449720000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.666666665000000,  0.833333335000000,  0.330449720000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 29    coordinates: [  0.166666665000000,  0.333333335000000,  0.830449720000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 30    coordinates: [  0.666666665000000,  0.333333335000000,  0.830449720000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 31    coordinates: [  0.166666665000000,  0.833333335000000,  0.830449720000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 32    coordinates: [  0.666666665000000,  0.833333335000000,  0.830449720000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.497116390000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.497116390000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.497116390000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.497116390000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.997116390000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.997116390000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.997116390000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.997116390000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 41    coordinates: [  0.333333335000000,  0.166666665000000,  0.163783055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 42    coordinates: [  0.833333335000000,  0.166666665000000,  0.163783055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 43    coordinates: [  0.333333335000000,  0.666666665000000,  0.163783055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 44    coordinates: [  0.833333335000000,  0.666666665000000,  0.163783055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 45    coordinates: [  0.333333335000000,  0.166666665000000,  0.663783055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 46    coordinates: [  0.833333335000000,  0.166666665000000,  0.663783055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 47    coordinates: [  0.333333335000000,  0.666666665000000,  0.663783055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 48    coordinates: [  0.833333335000000,  0.666666665000000,  0.663783055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: S  # 49    coordinates: [  0.166666665000000,  0.333333335000000,  0.082529960000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.666666665000000,  0.333333335000000,  0.082529960000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.166666665000000,  0.833333335000000,  0.082529960000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.666666665000000,  0.833333335000000,  0.082529960000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.166666665000000,  0.333333335000000,  0.582529960000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 54    coordinates: [  0.666666665000000,  0.333333335000000,  0.582529960000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 55    coordinates: [  0.166666665000000,  0.833333335000000,  0.582529960000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 56    coordinates: [  0.666666665000000,  0.833333335000000,  0.582529960000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.249196625000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.249196625000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.249196625000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.249196625000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.749196625000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.749196625000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.749196625000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.749196625000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 65    coordinates: [  0.333333335000000,  0.166666665000000,  0.415863295000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 66    coordinates: [  0.833333335000000,  0.166666665000000,  0.415863295000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 67    coordinates: [  0.333333335000000,  0.666666665000000,  0.415863295000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 68    coordinates: [  0.833333335000000,  0.666666665000000,  0.415863295000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 69    coordinates: [  0.333333335000000,  0.166666665000000,  0.915863295000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 70    coordinates: [  0.833333335000000,  0.166666665000000,  0.915863295000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 71    coordinates: [  0.333333335000000,  0.666666665000000,  0.915863295000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 72    coordinates: [  0.833333335000000,  0.666666665000000,  0.915863295000000 ]    mass: 32.065000    reduced_to: 49born_effective_charge:- # 1 (H)  - [  0.099938930000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.099938930000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -0.044075490000000 ]- # 2 (K)  - [  1.134369430000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.134369430000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.070282050000000 ]- # 3 (S)  - [ -1.234308350000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -1.234308360000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.026206560000000 ]dielectric_constant:  - [  3.070834600000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.070834600000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.833513860000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0053862000000000, -0.0000638000000000,  0.0010098100000000 ]  - [   0.0002393100000000,  0.0000001100000000,  0.0001548200000000 ]  - [   0.0000020900000000, -0.0001370600000000,  0.0001978300000000 ]  - [   0.0000018200000000,  0.0001369400000000,  0.0001124900000000 ]  - [   0.0000053300000000,  0.0000000100000000,  0.0001551900000000 ]  - [  -0.0000056800000000,  0.0000000200000000,  0.0001552200000000 ]  - [  -0.0000009500000000,  0.0000028000000000,  0.0001529000000000 ]  - [  -0.0000009300000000, -0.0000026700000000,  0.0001573600000000 ]  - [   0.0001180600000000,  0.0000012000000000,  0.0001551600000000 ]  - [  -0.0000596000000000, -0.0000003500000000,  0.0001549700000000 ]  - [  -0.0003365000000000,  0.0002634000000000,  0.0000502500000000 ]  - [  -0.0003361900000000, -0.0002612900000000,  0.0002612000000000 ]  - [   0.0000521100000000,  0.0000000200000000,  0.0001553100000000 ]  - [  -0.0000813100000000,  0.0000003400000000,  0.0001552300000000 ]  - [  -0.0000017200000000,  0.0000309400000000,  0.0001471000000000 ]  - [  -0.0000013900000000, -0.0000310400000000,  0.0001631000000000 ]  - [  -0.0000017400000000,  0.0000310400000000,  0.0001439600000000 ]  - [  -0.0000014400000000, -0.0000309500000000,  0.0001661200000000 ]  - [   0.0000520900000000, -0.0000000200000000,  0.0001551900000000 ]  - [  -0.0000813500000000,  0.0000002000000000,  0.0001549300000000 ]  - [  -0.0003370200000000,  0.0002638800000000,  0.0001972600000000 ]  - [  -0.0003357500000000, -0.0002608600000000,  0.0001127500000000 ]  - [   0.0001180300000000,  0.0000024400000000,  0.0001548900000000 ]  - [  -0.0000596400000000, -0.0000002200000000,  0.0001553000000000 ]  - [   0.0002193200000000, -0.0000003900000000,  0.0000848900000000 ]  - [  -0.0001746300000000,  0.0000000300000000,  0.0000877700000000 ]  - [   0.0000092500000000,  0.0001065500000000,  0.0001360100000000 ]  - [   0.0000101600000000, -0.0001062800000000,  0.0000387600000000 ]  - [  -0.0004882700000000,  0.0000011800000000,  0.0000943100000000 ]  - [   0.0003048800000000,  0.0000003700000000,  0.0000864600000000 ]  - [  -0.0000119900000000, -0.0001842300000000,  0.0000153000000000 ]  - [  -0.0000136300000000,  0.0001825900000000,  0.0001591800000000 ]  - [   0.0000116800000000,  0.0000000400000000,  0.0000870800000000 ]  - [  -0.0000112900000000,  0.0000001600000000,  0.0000871900000000 ]  - [   0.0000001700000000,  0.0000065600000000,  0.0001124400000000 ]  - [   0.0000003400000000, -0.0000066800000000,  0.0000620200000000 ]  - [  -0.0008554100000000,  0.0000097200000000,  0.0000852900000000 ]  - [   0.0002489000000000, -0.0000016100000000,  0.0000860800000000 ]  - [   0.0022862800000000, -0.0018044200000000, -0.0000408900000000 ]  - [   0.0023317000000000,  0.0018497200000000,  0.0001995200000000 ]  - [  -0.0002132200000000,  0.0003675500000000,  0.0004807700000000 ]  - [  -0.0002086300000000, -0.0003718500000000, -0.0002998400000000 ]  - [   0.0004293600000000, -0.0000006900000000,  0.0000883600000000 ]  - [  -0.0001615400000000,  0.0000011400000000,  0.0000876700000000 ]  - [  -0.0000010300000000, -0.0000084200000000,  0.0000366400000000 ]  - [  -0.0000010600000000,  0.0000089900000000,  0.0001377300000000 ]  - [  -0.0000161600000000, -0.0000001700000000,  0.0000876000000000 ]  - [   0.0000157300000000, -0.0000001600000000,  0.0000873200000000 ]  - [   0.0023943400000000,  0.0000061500000000, -0.0010956900000000 ]  - [  -0.0003062600000000, -0.0000003500000000, -0.0002416700000000 ]  - [  -0.0000180000000000,  0.0001663800000000, -0.0002740000000000 ]  - [  -0.0000182700000000, -0.0001663200000000, -0.0002091200000000 ]  - [  -0.0000009300000000, -0.0000001400000000, -0.0002425200000000 ]  - [   0.0000013500000000, -0.0000001200000000, -0.0002425700000000 ]  - [   0.0000004900000000, -0.0000005000000000, -0.0002433700000000 ]  - [   0.0000005500000000,  0.0000004500000000, -0.0002414100000000 ]  - [  -0.0002415300000000, -0.0000027000000000, -0.0002411100000000 ]  - [   0.0002117900000000,  0.0000010700000000, -0.0002429400000000 ]  - [   0.0005088700000000, -0.0004345800000000, -0.0007194500000000 ]  - [   0.0005122000000000,  0.0004338200000000,  0.0002341400000000 ]  - 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