# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/57cc2e31-6a00-429a-85c6-3e72c6df211f/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 RbLaSi(CN2)4 / I-4 (82) / materials id 568228](https://mdr.nims.go.jp/datasets/25a4a81e-17b0-4c83-98d9-f6be12b2d02a)

## 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: "I-4"  number: 82  Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -4.267409725000000,     4.267409714999999,     3.405820120000000 ] # a  - [     4.267409725000000,    -4.267409714999999,     3.405820120000000 ] # b  - [     4.267409714999999,     4.267409725000000,    -3.405820120000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: La # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 138.905470  - symbol: Si # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 28.085500  - symbol: C  # 4    coordinates: [  0.593149390000000,  0.678051650000000,  0.532941740000000 ]    mass: 12.010700  - symbol: C  # 5    coordinates: [  0.321948350000000,  0.854890090000000,  0.915097740000000 ]    mass: 12.010700  - symbol: C  # 6    coordinates: [  0.939792350000000,  0.406850610000000,  0.084902260000000 ]    mass: 12.010700  - symbol: C  # 7    coordinates: [  0.145109910000000,  0.060207650000000,  0.467058260000000 ]    mass: 12.010700  - symbol: N  # 8    coordinates: [  0.906367740000000,  0.324603170000000,  0.897562630000000 ]    mass: 14.006700  - symbol: N  # 9    coordinates: [  0.208918300000000,  0.685900170000000,  0.717635470000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.314099830000000,  0.031735300000000,  0.523018130000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.508717170000000,  0.791081700000000,  0.476981870000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.991194890000000,  0.093632260000000,  0.418235430000000 ]    mass: 14.006700  - symbol: N  # 13    coordinates: [  0.675396830000000,  0.572959460000000,  0.581764570000000 ]    mass: 14.006700  - symbol: N  # 14    coordinates: [  0.968264700000000,  0.491282830000000,  0.282364530000000 ]    mass: 14.006700  - symbol: N  # 15    coordinates: [  0.427040540000000,  0.008805110000000,  0.102437370000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [    -0.000000000137281,     0.117167094984261,     0.146807518419381 ] # a*  - [     0.117167094984261,     0.000000000137281,     0.146807518419381 ] # b*  - [     0.117167094846980,     0.117167095121543,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.534819440000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -0.000000010000000,     8.534819440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.811640240000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: La # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: Si # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 5  - symbol: C  # 7    coordinates: [  0.808922000000000,  0.724019740000000,  0.869129650000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 8    coordinates: [  0.224019740000000,  0.691078000000000,  0.630870350000000 ]    mass: 12.010700    reduced_to: 8  - symbol: C  # 9    coordinates: [  0.775980260000000,  0.308922000000000,  0.630870350000000 ]    mass: 12.010700    reduced_to: 9  - symbol: C  # 10    coordinates: [  0.191078000000000,  0.275980260000000,  0.869129650000000 ]    mass: 12.010700    reduced_to: 10  - symbol: C  # 11    coordinates: [  0.308922000000000,  0.224019740000000,  0.369129650000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 12    coordinates: [  0.724019740000000,  0.191078000000000,  0.130870350000000 ]    mass: 12.010700    reduced_to: 8  - symbol: C  # 13    coordinates: [  0.275980260000000,  0.808922000000000,  0.130870350000000 ]    mass: 12.010700    reduced_to: 9  - symbol: C  # 14    coordinates: [  0.691078000000000,  0.775980260000000,  0.369129650000000 ]    mass: 12.010700    reduced_to: 10  - symbol: N  # 15    coordinates: [  0.157899030000000,  0.739663600000000,  0.166704140000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 16    coordinates: [  0.097308670000000,  0.620326800000000,  0.588591500000000 ]    mass: 14.006700    reduced_to: 16  - symbol: N  # 17    coordinates: [  0.120326800000000,  0.402691330000000,  0.911408500000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.879673200000000,  0.597308670000000,  0.911408500000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 19    coordinates: [  0.760336400000000,  0.657899030000000,  0.333295860000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.239663600000000,  0.342100970000000,  0.333295860000000 ]    mass: 14.006700    reduced_to: 20  - symbol: N  # 21    coordinates: [  0.902691330000000,  0.379673200000000,  0.588591500000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 22    coordinates: [  0.842100970000000,  0.260336400000000,  0.166704140000000 ]    mass: 14.006700    reduced_to: 22  - symbol: N  # 23    coordinates: [  0.657899030000000,  0.239663600000000,  0.666704140000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 24    coordinates: [  0.597308670000000,  0.120326800000000,  0.088591500000000 ]    mass: 14.006700    reduced_to: 16  - symbol: N  # 25    coordinates: [  0.620326800000000,  0.902691330000000,  0.411408500000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 26    coordinates: [  0.379673200000000,  0.097308670000000,  0.411408500000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 27    coordinates: [  0.260336400000000,  0.157899030000000,  0.833295860000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 28    coordinates: [  0.739663600000000,  0.842100970000000,  0.833295860000000 ]    mass: 14.006700    reduced_to: 20  - symbol: N  # 29    coordinates: [  0.402691330000000,  0.879673200000000,  0.088591500000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 30    coordinates: [  0.342100970000000,  0.760336400000000,  0.666704140000000 ]    mass: 14.006700    reduced_to: 22supercell:  lattice:  - [     8.534819440000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -0.000000010000000,     8.534819440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.623280480000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: La # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: Si # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 28.085500    reduced_to: 9  - symbol: C  # 13    coordinates: [  0.808922000000000,  0.724019740000000,  0.434564825000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 14    coordinates: [  0.808922000000000,  0.724019740000000,  0.934564825000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 15    coordinates: [  0.224019740000000,  0.691078000000000,  0.315435175000000 ]    mass: 12.010700    reduced_to: 15  - symbol: C  # 16    coordinates: [  0.224019740000000,  0.691078000000000,  0.815435175000000 ]    mass: 12.010700    reduced_to: 15  - symbol: C  # 17    coordinates: [  0.775980260000000,  0.308922000000000,  0.315435175000000 ]    mass: 12.010700    reduced_to: 17  - symbol: C  # 18    coordinates: [  0.775980260000000,  0.308922000000000,  0.815435175000000 ]    mass: 12.010700    reduced_to: 17  - symbol: C  # 19    coordinates: [  0.191078000000000,  0.275980260000000,  0.434564825000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 20    coordinates: [  0.191078000000000,  0.275980260000000,  0.934564825000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 21    coordinates: [  0.308922000000000,  0.224019740000000,  0.184564825000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 22    coordinates: [  0.308922000000000,  0.224019740000000,  0.684564825000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 23    coordinates: [  0.724019740000000,  0.191078000000000,  0.065435175000000 ]    mass: 12.010700    reduced_to: 15  - symbol: C  # 24    coordinates: [  0.724019740000000,  0.191078000000000,  0.565435175000000 ]    mass: 12.010700    reduced_to: 15  - symbol: C  # 25    coordinates: [  0.275980260000000,  0.808922000000000,  0.065435175000000 ]    mass: 12.010700    reduced_to: 17  - symbol: C  # 26    coordinates: [  0.275980260000000,  0.808922000000000,  0.565435175000000 ]    mass: 12.010700    reduced_to: 17  - symbol: C  # 27    coordinates: [  0.691078000000000,  0.775980260000000,  0.184564825000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 28    coordinates: [  0.691078000000000,  0.775980260000000,  0.684564825000000 ]    mass: 12.010700    reduced_to: 19  - symbol: N  # 29    coordinates: [  0.157899030000000,  0.739663600000000,  0.083352070000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 30    coordinates: [  0.157899030000000,  0.739663600000000,  0.583352070000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 31    coordinates: [  0.097308670000000,  0.620326800000000,  0.294295750000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 32    coordinates: [  0.097308670000000,  0.620326800000000,  0.794295750000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 33    coordinates: [  0.120326800000000,  0.402691330000000,  0.455704250000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.120326800000000,  0.402691330000000,  0.955704250000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 35    coordinates: [  0.879673200000000,  0.597308670000000,  0.455704250000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 36    coordinates: [  0.879673200000000,  0.597308670000000,  0.955704250000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 37    coordinates: [  0.760336400000000,  0.657899030000000,  0.166647930000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.760336400000000,  0.657899030000000,  0.666647930000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 39    coordinates: [  0.239663600000000,  0.342100970000000,  0.166647930000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 40    coordinates: [  0.239663600000000,  0.342100970000000,  0.666647930000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 41    coordinates: [  0.902691330000000,  0.379673200000000,  0.294295750000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 42    coordinates: [  0.902691330000000,  0.379673200000000,  0.794295750000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 43    coordinates: [  0.842100970000000,  0.260336400000000,  0.083352070000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 44    coordinates: [  0.842100970000000,  0.260336400000000,  0.583352070000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 45    coordinates: [  0.657899030000000,  0.239663600000000,  0.333352070000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 46    coordinates: [  0.657899030000000,  0.239663600000000,  0.833352070000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 47    coordinates: [  0.597308670000000,  0.120326800000000,  0.044295750000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 48    coordinates: [  0.597308670000000,  0.120326800000000,  0.544295750000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 49    coordinates: [  0.620326800000000,  0.902691330000000,  0.205704250000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 50    coordinates: [  0.620326800000000,  0.902691330000000,  0.705704250000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 51    coordinates: [  0.379673200000000,  0.097308670000000,  0.205704250000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 52    coordinates: [  0.379673200000000,  0.097308670000000,  0.705704250000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 53    coordinates: [  0.260336400000000,  0.157899030000000,  0.416647930000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 54    coordinates: [  0.260336400000000,  0.157899030000000,  0.916647930000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 55    coordinates: [  0.739663600000000,  0.842100970000000,  0.416647930000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 56    coordinates: [  0.739663600000000,  0.842100970000000,  0.916647930000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 57    coordinates: [  0.402691330000000,  0.879673200000000,  0.044295750000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 58    coordinates: [  0.402691330000000,  0.879673200000000,  0.544295750000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 59    coordinates: [  0.342100970000000,  0.760336400000000,  0.333352070000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 60    coordinates: [  0.342100970000000,  0.760336400000000,  0.833352070000000 ]    mass: 14.006700    reduced_to: 43born_effective_charge:- # 1 (Rb)  - [  1.276164520000000, -0.074033190000000, -0.000000000000000 ]  - [  0.074033190000000,  1.276164520000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.109834370000000 ]- # 2 (La)  - [  4.986747630000000,  0.659507270000000,  0.000000000000000 ]  - [ -0.659507270000000,  4.986747630000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.347632040000000 ]- # 3 (Si)  - [  4.053068910000000,  0.346965020000000,  0.000000000000000 ]  - [ -0.346965020000000,  4.053068910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.966304140000000 ]- # 4 (C)  - [  1.242703910000000, -2.158399500000000,  0.512151800000000 ]  - [ -1.669964830000000,  2.890976350000000, -0.693514290000000 ]  - [  0.385842510000000, -0.652061600000000,  0.190694580000000 ]- # 5 (C)  - [  2.890976350000000,  1.669964830000000,  0.693514290000000 ]  - [  2.158399500000000,  1.242703910000000,  0.512151800000000 ]  - [  0.652061600000000,  0.385842510000000,  0.190694580000000 ]- # 6 (C)  - [  2.890976350000000,  1.669964830000000, -0.693514290000000 ]  - [  2.158399500000000,  1.242703910000000, -0.512151800000000 ]  - [ -0.652061600000000, -0.385842510000000,  0.190694580000000 ]- # 7 (C)  - [  1.242703910000000, -2.158399500000000, -0.512151800000000 ]  - [ -1.669964830000000,  2.890976349999999,  0.693514290000000 ]  - [ -0.385842510000000,  0.652061600000000,  0.190694580000000 ]- # 8 (N)  - [ -2.267779650000000, -1.390209910000000,  0.497452610000000 ]  - [ -1.348655290000000, -1.882678450000000,  0.350119980000000 ]  - [  0.451717150000000,  0.291516750000000, -0.752303890000000 ]- # 9 (N)  - [ -2.994218290000000, -1.461850680000000, -0.246571320000000 ]  - [ -1.525620440000000, -2.146994420000000, -0.150602580000000 ]  - [ -0.309460280000000, -0.111946340000000, -1.544333330000000 ]- # 10 (N)  - [ -2.146994420000000,  1.525620440000000,  0.150602580000000 ]  - [  1.461850680000000, -2.994218290000000, -0.246571320000000 ]  - [  0.111946340000000, -0.309460280000000, -1.544333330000000 ]- # 11 (N)  - [ -2.146994420000000,  1.525620440000000, -0.150602580000000 ]  - [  1.461850680000000, -2.994218290000000,  0.246571320000000 ]  - [ -0.111946340000000,  0.309460280000000, -1.544333330000000 ]- # 12 (N)  - [ -1.882678450000000,  1.348655290000000,  0.350119980000000 ]  - [  1.390209910000000, -2.267779650000000, -0.497452610000000 ]  - [  0.291516750000000, -0.451717150000000, -0.752303890000000 ]- # 13 (N)  - [ -1.882678450000000,  1.348655290000000, -0.350119980000000 ]  - [  1.390209910000000, -2.267779650000000,  0.497452610000000 ]  - [ -0.291516750000000,  0.451717150000000, -0.752303890000000 ]- # 14 (N)  - [ -2.994218290000000, -1.461850680000000,  0.246571320000000 ]  - [ -1.525620440000000, -2.146994420000000,  0.150602580000000 ]  - [  0.309460280000000,  0.111946340000000, -1.544333330000000 ]- # 15 (N)  - [ -2.267779650000000, -1.390209910000000, -0.497452610000000 ]  - [ -1.348655290000000, -1.882678450000000, -0.350119980000000 ]  - [ -0.451717150000000, -0.291516750000000, -0.752303890000000 ]dielectric_constant:  - [  3.549642620000000, -0.000755420000000,  0.000000000000000 ]  - [  0.000755420000000,  3.549642620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.770197190000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000117167,  0.0000000000000000 ]  forces:  - [  -0.0065395600000000, -0.0000002500000000,  0.0000116500000000 ]  - [  -0.0001254900000000, -0.0000001200000000,  0.0000003800000000 ]  - [   0.0005731000000000,  0.0000001400000000, -0.0000007000000000 ]  - [   0.0005732100000000, -0.0000002400000000,  0.0000009700000000 ]  - [  -0.0044579100000000,  0.0001969800000000,  0.0000004700000000 ]  - [  -0.0007881200000000,  0.0001810900000000,  0.0000039300000000 ]  - [   0.0079380100000000,  0.0002146700000000,  0.0000184700000000 ]  - [   0.0007517800000000,  0.0001914000000000, -0.0000020500000000 ]  - [  -0.0042003300000000, -0.0004692900000000, -0.0000012700000000 ]  - [  -0.0006407100000000,  0.0001403000000000, -0.0000022600000000 ]  - [   0.0071795100000000, -0.0024527700000000, -0.0000147000000000 ]  - [   0.0006545600000000,  0.0001542900000000,  0.0000029000000000 ]  - [  -0.0018704700000000,  0.0035530400000000, -0.0004927100000000 ]  - [  -0.0001214800000000,  0.0006064300000000,  0.0004925800000000 ]  - [  -0.0015320400000000, -0.0036325000000000, -0.0004108700000000 ]  - 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