# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a646b590-90b8-489f-b519-8354898f1d02/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(HO)6 / R-3 (148) / materials id 510002](https://mdr.nims.go.jp/datasets/d8c12129-c74d-4b77-8960-e93c7daded7d)

## 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:  - [     3.379322886666670,     1.951053099999998,     3.911772799999996 ] # a  - [    -3.379322993333330,     1.951052909999998,     3.911772799999996 ] # b  - [     0.000000106666670,    -3.902106010000002,     3.911772799999996 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000  - symbol: K  # 2    coordinates: [  0.301392120000000,  0.301392130000003,  0.301392120000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.698607880000000,  0.698607890000001,  0.698607880000000 ]    mass: 39.098300  - symbol: O  # 4    coordinates: [  0.203236480000000,  0.815426580000000,  0.288489990000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.288489990000000,  0.203236470000000,  0.815426590000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.815426590000000,  0.288489980000000,  0.203236480000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.796763510000000,  0.184573420000001,  0.711510010000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.711510010000000,  0.796763520000001,  0.184573410000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.184573410000000,  0.711510020000000,  0.796763510000000 ]    mass: 15.999400  - symbol: H  # 10    coordinates: [  0.390960890000000,  0.818025610000000,  0.227676610000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.227676610000000,  0.390960880000000,  0.818025620000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.818025620000000,  0.227676600000000,  0.390960890000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.609039110000000,  0.181974390000000,  0.772323380000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.772323380000000,  0.609039120000000,  0.181974380000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.181974380000000,  0.772323390000000,  0.609039110000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [     0.147958629809060,     0.085423960359187,     0.085212856261318 ] # a*  - [    -0.147958634611960,     0.085423952270092,     0.085212856261318 ] # b*  - [     0.000000004802900,    -0.170847912629279,     0.085212856261318 ] # c*unit_cell:  lattice:  - [     6.758645880000000,     0.000000190000000,     0.000000000000000 ] # a  - [    -3.379323100000000,     5.853158920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.735318400000001 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 118.710000    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.968058790000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.365274550000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.301392120000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.698607880000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.634725450000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.031941210000000 ]    mass: 39.098300    reduced_to: 5  - symbol: O  # 10    coordinates: [  0.100852130000000,  0.813894360000000,  0.102384350000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.186105640000000,  0.286957760000000,  0.102384350000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.713042240000000,  0.899147870000000,  0.102384350000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.565814530000000,  0.519438970000000,  0.230948980000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.480561030000000,  0.046375570000000,  0.230948980000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.953624430000000,  0.434185470000000,  0.230948980000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.767518800000000,  0.147227690000000,  0.435717680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.852772310000000,  0.620291090000000,  0.435717680000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 18    coordinates: [  0.379708910000000,  0.232481200000000,  0.435717680000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 19    coordinates: [  0.232481200000000,  0.852772310000000,  0.564282320000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 20    coordinates: [  0.147227690000000,  0.379708910000000,  0.564282320000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 21    coordinates: [  0.620291090000000,  0.767518800000000,  0.564282320000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 22    coordinates: [  0.434185470000000,  0.480561030000000,  0.769051020000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.519438970000000,  0.953624430000000,  0.769051020000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.046375570000000,  0.565814530000000,  0.769051020000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.899147870000000,  0.186105640000000,  0.897615650000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.813894360000000,  0.713042240000000,  0.897615650000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.286957760000000,  0.100852130000000,  0.897615650000000 ]    mass: 15.999400    reduced_to: 15  - symbol: H  # 28    coordinates: [  0.245406520000000,  0.917877760000000,  0.145554370000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.082122240000000,  0.327528750000000,  0.145554370000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.672471250000000,  0.754593480000000,  0.145554370000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.421260150000000,  0.415455580000000,  0.187778960000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.584544420000000,  0.005804580000000,  0.187778960000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.994195420000000,  0.578739850000000,  0.187778960000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.912073190000000,  0.251211090000000,  0.478887700000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 35    coordinates: [  0.748788910000000,  0.660862090000000,  0.478887700000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 36    coordinates: [  0.339137910000000,  0.087926810000000,  0.478887700000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 37    coordinates: [  0.087926810000000,  0.748788910000000,  0.521112300000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 38    coordinates: [  0.251211090000000,  0.339137910000000,  0.521112300000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 39    coordinates: [  0.660862090000000,  0.912073190000000,  0.521112300000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 40    coordinates: [  0.578739850000000,  0.584544420000000,  0.812221040000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 41    coordinates: [  0.415455580000000,  0.994195420000000,  0.812221040000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 42    coordinates: [  0.005804580000000,  0.421260150000000,  0.812221040000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 43    coordinates: [  0.754593480000000,  0.082122240000000,  0.854445630000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 44    coordinates: [  0.917877760000000,  0.672471250000000,  0.854445630000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 45    coordinates: [  0.327528750000000,  0.245406520000000,  0.854445630000000 ]    mass: 1.007940    reduced_to: 33supercell:  lattice:  - [     6.758645880000000,     0.000000190000000,     0.000000000000000 ] # a  - [    -3.379323100000000,     5.853158920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.735318400000001 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 118.710000    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.968058790000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.365274550000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.301392120000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.698607880000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.634725450000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.031941210000000 ]    mass: 39.098300    reduced_to: 5  - symbol: O  # 10    coordinates: [  0.100852130000000,  0.813894360000000,  0.102384350000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.186105640000000,  0.286957760000000,  0.102384350000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.713042240000000,  0.899147870000000,  0.102384350000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.565814530000000,  0.519438970000000,  0.230948980000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.480561030000000,  0.046375570000000,  0.230948980000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.953624430000000,  0.434185470000000,  0.230948980000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.767518800000000,  0.147227690000000,  0.435717680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.852772310000000,  0.620291090000000,  0.435717680000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 18    coordinates: [  0.379708910000000,  0.232481200000000,  0.435717680000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 19    coordinates: [  0.232481200000000,  0.852772310000000,  0.564282320000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 20    coordinates: [  0.147227690000000,  0.379708910000000,  0.564282320000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 21    coordinates: [  0.620291090000000,  0.767518800000000,  0.564282320000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 22    coordinates: [  0.434185470000000,  0.480561030000000,  0.769051020000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.519438970000000,  0.953624430000000,  0.769051020000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.046375570000000,  0.565814530000000,  0.769051020000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.899147870000000,  0.186105640000000,  0.897615650000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.813894360000000,  0.713042240000000,  0.897615650000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.286957760000000,  0.100852130000000,  0.897615650000000 ]    mass: 15.999400    reduced_to: 15  - symbol: H  # 28    coordinates: [  0.245406520000000,  0.917877760000000,  0.145554370000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.082122240000000,  0.327528750000000,  0.145554370000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.672471250000000,  0.754593480000000,  0.145554370000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.421260150000000,  0.415455580000000,  0.187778960000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.584544420000000,  0.005804580000000,  0.187778960000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.994195420000000,  0.578739850000000,  0.187778960000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.912073190000000,  0.251211090000000,  0.478887700000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 35    coordinates: [  0.748788910000000,  0.660862090000000,  0.478887700000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 36    coordinates: [  0.339137910000000,  0.087926810000000,  0.478887700000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 37    coordinates: [  0.087926810000000,  0.748788910000000,  0.521112300000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 38    coordinates: [  0.251211090000000,  0.339137910000000,  0.521112300000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 39    coordinates: [  0.660862090000000,  0.912073190000000,  0.521112300000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 40    coordinates: [  0.578739850000000,  0.584544420000000,  0.812221040000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 41    coordinates: [  0.415455580000000,  0.994195420000000,  0.812221040000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 42    coordinates: [  0.005804580000000,  0.421260150000000,  0.812221040000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 43    coordinates: [  0.754593480000000,  0.082122240000000,  0.854445630000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 44    coordinates: [  0.917877760000000,  0.672471250000000,  0.854445630000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 45    coordinates: [  0.327528750000000,  0.245406520000000,  0.854445630000000 ]    mass: 1.007940    reduced_to: 33displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000002811214,  0.0000000000000000 ]  forces:  - [  -0.2468715300000000,  0.0000005500000000,  0.0000138500000000 ]  - [  -0.0052181500000000,  0.0000107400000000,  0.0000072900000000 ]  - [  -0.0052270800000000, -0.0000114600000000, -0.0000073500000000 ]  - [   0.0098186800000000, -0.0004618000000000,  0.0002698300000000 ]  - [   0.0014281300000000,  0.0002413500000000, -0.0002752400000000 ]  - [  -0.0036634500000000, -0.0001820800000000,  0.0002570900000000 ]  - [  -0.0036641700000000, -0.0001839900000000, -0.0002542300000000 ]  - [   0.0014296900000000,  0.0002423500000000,  0.0002752000000000 ]  - [   0.0098171800000000, -0.0003577100000000, -0.0002707500000000 ]  - [   0.0376614700000000, -0.0136276700000000,  0.0196381500000000 ]  - [   0.0189323100000000,  0.0109095900000000,  0.0063619200000000 ]  - [   0.0489402200000000,  0.0132074700000000, -0.0243027700000000 ]  - [   0.0032297300000000, -0.0078389800000000,  0.0060881400000000 ]  - [  -0.0111266400000000, -0.0001007000000000, -0.0001101600000000 ]  - [   0.0015919800000000,  0.0093385000000000, -0.0062048800000000 ]  - [   0.0001256300000000,  0.0009175100000000, -0.0006243900000000 ]  - [   0.0001831500000000, -0.0001233000000000, -0.0000302500000000 ]  - [   0.0003720100000000, -0.0006496000000000,  0.0008755200000000 ]  - [  -0.0000785100000000, -0.0000540400000000, -0.0007737800000000 ]  - [   0.0011349300000000,  0.0001850400000000, -0.0001843300000000 ]  - [  -0.0003640500000000,  0.0000019300000000,  0.0007364900000000 ]  - [   0.0033585400000000, -0.0069041200000000,  0.0062521100000000 ]  - [  -0.0120173700000000, -0.0004659700000000,  0.0000644100000000 ]  - [   0.0023896200000000,  0.0087507200000000, -0.0060754700000000 ]  - [   0.0364011600000000, -0.0134925300000000,  0.0182737300000000 ]  - [   0.0199432100000000,  0.0114037000000000,  0.0064160400000000 ]  - [   0.0503638900000000,  0.0148650000000000, -0.0264006700000000 ]  - [   0.0130038500000000, -0.0001507000000000,  0.0112185800000000 ]  - [  -0.0035861700000000, -0.0084736000000000, -0.0046112700000000 ]  - [  -0.0023720900000000,  0.0103492600000000, -0.0065557800000000 ]  - [   0.0011013700000000,  0.0015021600000000,  0.0005308100000000 ]  - [   0.0117734500000000, -0.0048984400000000, -0.0074706800000000 ]  - [   0.0006889600000000, -0.0112279000000000,  0.0070157400000000 ]  - [  -0.0000686800000000,  0.0001539100000000,  0.0001387800000000 ]  - [   0.0001237500000000, -0.0002410700000000, -0.0003026200000000 ]  - 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