# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9bf5cc4e-1d42-44ed-8698-363b96d4c458/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 K4Ru(NO2)6 / R-3 (148) / materials id 557385](https://mdr.nims.go.jp/datasets/543c979c-74d9-4a0c-9423-4d5d6085cb27)

## 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:  - [     3.718483046666670,     2.146867196666665,     7.452339086666658 ] # a  - [    -3.718483043333329,     2.146867196666665,     7.452339086666658 ] # b  - [    -0.000000003333330,    -4.293734393333335,     7.452339086666658 ] # c  points:  - symbol: K  # 1    coordinates: [  0.620270840000000,  0.620270850000001,  0.620270840000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.379729160000000,  0.379729170000000,  0.379729160000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.191512860000000,  0.191512860000001,  0.191512860000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.808487140000000,  0.808487130000000,  0.808487140000000 ]    mass: 39.098300  - symbol: Ru # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 101.070000  - symbol: N  # 6    coordinates: [  0.931354330000000,  0.922472180000000,  0.307894160000000 ]    mass: 14.006700  - symbol: N  # 7    coordinates: [  0.922472190000000,  0.307894150000000,  0.931354330000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.692105840000000,  0.068645670000001,  0.077527810000000 ]    mass: 14.006700  - symbol: N  # 9    coordinates: [  0.307894160000000,  0.931354320000000,  0.922472190000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.077527810000000,  0.692105850000001,  0.068645660000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.068645660000000,  0.077527820000001,  0.692105840000000 ]    mass: 14.006700  - symbol: O  # 12    coordinates: [  0.366433650000000,  0.075785070000000,  0.848527510000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.848527510000000,  0.366433640000000,  0.075785080000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.924214920000000,  0.151472500000001,  0.633566340000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.554113280000000,  0.259882060000001,  0.046104570000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.953895420000000,  0.445886710000000,  0.740117950000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.633566340000000,  0.924214930000001,  0.151472490000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.445886720000000,  0.740117940000000,  0.953895420000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.740117950000000,  0.953895410000000,  0.445886720000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.075785080000000,  0.848527500000000,  0.366433650000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.259882050000000,  0.046104580000001,  0.554113280000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.046104570000000,  0.554113290000001,  0.259882050000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.151472490000000,  0.633566350000000,  0.924214920000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.134463434134066,     0.077632499439805,     0.044728685779974 ] # a*  - [    -0.134463434134066,     0.077632499648580,     0.044728685779974 ] # b*  - [    -0.000000000000000,    -0.155264999088385,     0.044728685779974 ] # c*unit_cell:  lattice:  - [     7.436966090000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.718483040000000,     6.440601590000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.357017259999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.286937510000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.046395830000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.191512860000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.141820470000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.620270840000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.379729160000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.524846190000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.475153810000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.953604170000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.713062490000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.858179530000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.808487140000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Ru # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 101.070000    reduced_to: 13  - symbol: Ru # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 101.070000    reduced_to: 13  - symbol: Ru # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 101.070000    reduced_to: 13  - symbol: N  # 16    coordinates: [  0.877447440000000,  0.746012730000000,  0.053906890000000 ]    mass: 14.006700    reduced_to: 16  - symbol: N  # 17    coordinates: [  0.868565300000000,  0.122552560000000,  0.053906890000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.412679400000000,  0.201898630000000,  0.279426440000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 19    coordinates: [  0.253987270000000,  0.131434700000000,  0.053906890000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.798101370000000,  0.210780780000000,  0.279426440000000 ]    mass: 14.006700    reduced_to: 20  - symbol: N  # 21    coordinates: [  0.789219220000000,  0.587320600000000,  0.279426440000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 22    coordinates: [  0.544114110000000,  0.079346070000000,  0.387240230000000 ]    mass: 14.006700    reduced_to: 16  - symbol: N  # 23    coordinates: [  0.535231970000000,  0.455885890000000,  0.387240230000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 24    coordinates: [  0.079346070000000,  0.535231970000000,  0.612759770000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 25    coordinates: [  0.920653930000000,  0.464768030000000,  0.387240230000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 26    coordinates: [  0.464768030000000,  0.544114110000000,  0.612759770000000 ]    mass: 14.006700    reduced_to: 20  - symbol: N  # 27    coordinates: [  0.455885890000000,  0.920653930000000,  0.612759770000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 28    coordinates: [  0.210780780000000,  0.412679400000000,  0.720573560000000 ]    mass: 14.006700    reduced_to: 16  - symbol: N  # 29    coordinates: [  0.201898630000000,  0.789219220000000,  0.720573560000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 30    coordinates: [  0.746012730000000,  0.868565300000000,  0.946093110000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 31    coordinates: [  0.587320600000000,  0.798101370000000,  0.720573560000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 32    coordinates: [  0.131434700000000,  0.877447440000000,  0.946093110000000 ]    mass: 14.006700    reduced_to: 20  - symbol: N  # 33    coordinates: [  0.122552560000000,  0.253987270000000,  0.946093110000000 ]    mass: 14.006700    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.269518240000000,  0.248387900000000,  0.096915410000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.751612100000000,  0.021130330000000,  0.096915410000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.687797000000000,  0.602851580000000,  0.236417920000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.267413310000000,  0.240595400000000,  0.286699970000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.907262060000000,  0.306515410000000,  0.046633360000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.397148420000000,  0.084945430000000,  0.236417920000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.399253360000000,  0.092737940000000,  0.046633360000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.693484590000000,  0.600746640000000,  0.046633360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.978869670000000,  0.730481760000000,  0.096915410000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.973182080000000,  0.732586690000000,  0.286699970000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.759404600000000,  0.026817920000000,  0.286699970000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.915054570000000,  0.312203000000000,  0.236417920000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.936184910000000,  0.581721240000000,  0.430248750000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 47    coordinates: [  0.418278760000000,  0.354463670000000,  0.430248750000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 48    coordinates: [  0.354463670000000,  0.936184910000000,  0.569751250000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 49    coordinates: [  0.934079980000000,  0.573928730000000,  0.620033300000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 50    coordinates: [  0.573928730000000,  0.639848740000000,  0.379966700000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 51    coordinates: [  0.063815090000000,  0.418278760000000,  0.569751250000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 52    coordinates: [  0.065920020000000,  0.426071270000000,  0.379966700000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 53    coordinates: [  0.360151260000000,  0.934079980000000,  0.379966700000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 54    coordinates: [  0.645536330000000,  0.063815090000000,  0.430248750000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 55    coordinates: [  0.639848740000000,  0.065920020000000,  0.620033300000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 56    coordinates: [  0.426071270000000,  0.360151260000000,  0.620033300000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 57    coordinates: [  0.581721240000000,  0.645536330000000,  0.569751250000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 58    coordinates: [  0.602851580000000,  0.915054570000000,  0.763582080000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.084945430000000,  0.687797000000000,  0.763582080000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.021130330000000,  0.269518240000000,  0.903084590000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.600746640000000,  0.907262060000000,  0.953366640000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.240595400000000,  0.973182080000000,  0.713300030000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.730481760000000,  0.751612100000000,  0.903084590000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.732586690000000,  0.759404600000000,  0.713300030000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.026817920000000,  0.267413310000000,  0.713300030000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.312203000000000,  0.397148420000000,  0.763582080000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.306515410000000,  0.399253360000000,  0.953366640000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.092737940000000,  0.693484590000000,  0.953366640000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.248387900000000,  0.978869670000000,  0.903084590000000 ]    mass: 15.999400    reduced_to: 45supercell:  lattice:  - [     7.436966090000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.718483040000000,     6.440601590000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.357017259999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.286937510000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.046395830000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.191512860000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.141820470000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.620270840000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.379729160000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.524846190000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.475153810000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.953604170000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.713062490000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.858179530000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.808487140000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Ru # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 101.070000    reduced_to: 13  - symbol: Ru # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 101.070000    reduced_to: 13  - symbol: Ru # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 101.070000    reduced_to: 13  - symbol: N  # 16    coordinates: [  0.877447440000000,  0.746012730000000,  0.053906890000000 ]    mass: 14.006700    reduced_to: 16  - symbol: N  # 17    coordinates: [  0.868565300000000,  0.122552560000000,  0.053906890000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.412679400000000,  0.201898630000000,  0.279426440000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 19    coordinates: [  0.253987270000000,  0.131434700000000,  0.053906890000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.798101370000000,  0.210780780000000,  0.279426440000000 ]    mass: 14.006700    reduced_to: 20  - symbol: N  # 21    coordinates: [  0.789219220000000,  0.587320600000000,  0.279426440000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 22    coordinates: [  0.544114110000000,  0.079346070000000,  0.387240230000000 ]    mass: 14.006700    reduced_to: 16  - symbol: N  # 23    coordinates: [  0.535231970000000,  0.455885890000000,  0.387240230000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 24    coordinates: [  0.079346070000000,  0.535231970000000,  0.612759770000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 25    coordinates: [  0.920653930000000,  0.464768030000000,  0.387240230000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 26    coordinates: [  0.464768030000000,  0.544114110000000,  0.612759770000000 ]    mass: 14.006700    reduced_to: 20  - symbol: N  # 27    coordinates: [  0.455885890000000,  0.920653930000000,  0.612759770000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 28    coordinates: [  0.210780780000000,  0.412679400000000,  0.720573560000000 ]    mass: 14.006700    reduced_to: 16  - symbol: N  # 29    coordinates: [  0.201898630000000,  0.789219220000000,  0.720573560000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 30    coordinates: [  0.746012730000000,  0.868565300000000,  0.946093110000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 31    coordinates: [  0.587320600000000,  0.798101370000000,  0.720573560000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 32    coordinates: [  0.131434700000000,  0.877447440000000,  0.946093110000000 ]    mass: 14.006700    reduced_to: 20  - symbol: N  # 33    coordinates: [  0.122552560000000,  0.253987270000000,  0.946093110000000 ]    mass: 14.006700    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.269518240000000,  0.248387900000000,  0.096915410000000 ]    mass: 15.999400    reduced_to: 34  - 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