# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2e4d0ea-9e3e-44d3-925d-daddeb62ed2f/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 NbRhO4 / I4_1md (109) / materials id 756638](https://mdr.nims.go.jp/datasets/3f7b00ad-861c-4584-ba3c-9e2c4fcef514)

## 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: "I4_1md"  number: 109  Hall_symbol: "I 4bw -2"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:  - [    -3.364898615000000,     3.364898615000000,     2.967050690000000 ] # a  - [     3.364898615000000,    -3.364898615000000,     2.967050690000000 ] # b  - [     3.364898615000000,     3.364898615000000,    -2.967050690000000 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.268384500000000,  0.768384500000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 2    coordinates: [  0.518384500000000,  0.518384500000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Rh # 3    coordinates: [  0.746810760000000,  0.246810760000000,  0.500000000000000 ]    mass: 102.905500  - symbol: Rh # 4    coordinates: [  0.996810760000000,  0.996810760000000,  0.000000000000000 ]    mass: 102.905500  - symbol: O  # 5    coordinates: [  0.251943580000000,  0.057329310000000,  0.805385730000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.740458800000000,  0.531178840000000,  0.790720040000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.196557850000000,  0.501943580000000,  0.694614270000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.699738760000000,  0.990458800000000,  0.709279960000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.281178840000000,  0.990458800000000,  0.290720040000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.807329310000000,  0.501943580000000,  0.305385730000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.251943580000000,  0.446557850000000,  0.194614270000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.740458800000000,  0.949738760000000,  0.209279960000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.148592887099512,     0.168517511913489 ] # a*  - [     0.148592887099512,     0.000000000000000,     0.168517511913489 ] # b*  - [     0.148592887099512,     0.148592887099512,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.729797230000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.729797230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.934101380000000 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.268384500000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.518384500000000 ]    mass: 92.906380    reduced_to: 2  - symbol: Nb # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.768384500000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.018384500000000 ]    mass: 92.906380    reduced_to: 2  - symbol: Rh # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.246810760000000 ]    mass: 102.905500    reduced_to: 5  - symbol: Rh # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.996810760000000 ]    mass: 102.905500    reduced_to: 6  - symbol: Rh # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.746810760000000 ]    mass: 102.905500    reduced_to: 5  - symbol: Rh # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.496810760000000 ]    mass: 102.905500    reduced_to: 6  - symbol: O  # 9    coordinates: [  0.305385730000000,  0.500000000000000,  0.751943580000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.290720040000000,  0.500000000000000,  0.240458800000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.194614270000000,  0.001943580000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.209279960000000,  0.490458800000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.790720040000000,  0.490458800000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.305385730000000,  0.501943580000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.194614270000000,  0.000000000000000,  0.251943580000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.209279960000000,  0.000000000000000,  0.740458800000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.805385730000000,  0.000000000000000,  0.251943580000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 18    coordinates: [  0.790720040000000,  0.000000000000000,  0.740458800000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.694614270000000,  0.501943580000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.709279960000000,  0.990458800000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.290720040000000,  0.990458800000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.805385730000000,  0.001943580000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 23    coordinates: [  0.694614270000000,  0.500000000000000,  0.751943580000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 24    coordinates: [  0.709279960000000,  0.500000000000000,  0.240458800000000 ]    mass: 15.999400    reduced_to: 16supercell:  lattice:  - [     6.729797230000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.729797230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.868202760000001 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.134192250000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.634192250000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.259192250000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.759192250000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.384192250000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.884192250000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.009192250000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.509192250000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Rh # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.123405380000000 ]    mass: 102.905500    reduced_to: 9  - symbol: Rh # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.623405380000000 ]    mass: 102.905500    reduced_to: 9  - symbol: Rh # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.498405380000000 ]    mass: 102.905500    reduced_to: 11  - symbol: Rh # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.998405380000000 ]    mass: 102.905500    reduced_to: 11  - symbol: Rh # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.373405380000000 ]    mass: 102.905500    reduced_to: 9  - symbol: Rh # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.873405380000000 ]    mass: 102.905500    reduced_to: 9  - symbol: Rh # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.248405380000000 ]    mass: 102.905500    reduced_to: 11  - symbol: Rh # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.748405380000000 ]    mass: 102.905500    reduced_to: 11  - symbol: O  # 17    coordinates: [  0.305385730000000,  0.500000000000000,  0.375971790000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.305385730000000,  0.500000000000000,  0.875971790000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.290720040000000,  0.500000000000000,  0.120229400000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.290720040000000,  0.500000000000000,  0.620229400000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.194614270000000,  0.000971790000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.194614270000000,  0.500971790000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.209279960000000,  0.245229400000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.209279960000000,  0.745229400000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.790720040000000,  0.245229400000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.790720040000000,  0.745229400000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.305385730000000,  0.250971790000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.305385730000000,  0.750971790000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.194614270000000,  0.000000000000000,  0.125971790000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.194614270000000,  0.000000000000000,  0.625971790000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.209279960000000,  0.000000000000000,  0.370229400000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.209279960000000,  0.000000000000000,  0.870229400000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.805385730000000,  0.000000000000000,  0.125971790000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 34    coordinates: [  0.805385730000000,  0.000000000000000,  0.625971790000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 35    coordinates: [  0.790720040000000,  0.000000000000000,  0.370229400000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.790720040000000,  0.000000000000000,  0.870229400000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.694614270000000,  0.250971790000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.694614270000000,  0.750971790000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.709279960000000,  0.495229400000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.709279960000000,  0.995229400000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.290720040000000,  0.495229400000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.290720040000000,  0.995229400000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 43    coordinates: [  0.500000000000000,  0.805385730000000,  0.000971790000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.805385730000000,  0.500971790000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 45    coordinates: [  0.694614270000000,  0.500000000000000,  0.375971790000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.694614270000000,  0.500000000000000,  0.875971790000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 47    coordinates: [  0.709279960000000,  0.500000000000000,  0.120229400000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.709279960000000,  0.500000000000000,  0.620229400000000 ]    mass: 15.999400    reduced_to: 31born_effective_charge:- # 1 (Nb)  - [  8.177242970000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  6.266596190000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  7.610162490000000 ]- # 2 (Nb)  - [  6.266596190000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  8.177242970000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  7.610162490000000 ]- # 3 (Rh)  - [  1.306526400000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  0.920860860000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.008965230000000 ]- # 4 (Rh)  - [  0.920860860000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.306526400000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.008965230000000 ]- # 5 (O)  - [ -4.737824790000000,  0.000000000000000, -0.620749230000000 ]  - [ -0.000000000000000, -0.701775700000000, -0.000000000000000 ]  - [ -0.214703690000000,  0.000000000000000, -2.983382620000000 ]- # 6 (O)  - [ -2.191903430000000, -0.000000000000000,  0.755063830000000 ]  - [ -0.000000000000000, -0.704109300000000, -0.000000000000000 ]  - [ -0.001854090000000,  0.000000000000000, -1.326181230000000 ]- # 7 (O)  - [ -0.701775700000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -4.737824790000000,  0.620749230000000 ]  - [  0.000000000000000,  0.214703690000000, -2.983382620000000 ]- # 8 (O)  - [ -0.704109300000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.191903430000000, -0.755063830000000 ]  - [  0.000000000000000,  0.001854090000000, -1.326181230000000 ]- # 9 (O)  - [ -0.704109300000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.191903430000000,  0.755063830000000 ]  - [ -0.000000000000000, -0.001854090000000, -1.326181230000000 ]- # 10 (O)  - [ -0.701775700000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -4.737824790000000, -0.620749230000000 ]  - [ -0.000000000000000, -0.214703690000000, -2.983382620000000 ]- # 11 (O)  - [ -4.737824790000000,  0.000000000000000,  0.620749230000000 ]  - [ -0.000000000000000, -0.701775700000000,  0.000000000000000 ]  - [  0.214703690000000, -0.000000000000000, -2.983382620000000 ]- # 12 (O)  - [ -2.191903430000000, -0.000000000000000, -0.755063830000000 ]  - [ -0.000000000000000, -0.704109300000000,  0.000000000000000 ]  - [  0.001854090000000, -0.000000000000000, -1.326181230000000 ]dielectric_constant:  - [ 11.478259350000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 11.478259350000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 10.524105590000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1472789600000000,  0.0000000000000000,  0.0011120800000000 ]  - [   0.0008073700000000,  0.0000000000000000,  0.0006696800000000 ]  - [   0.1067821200000000,  0.0000000000000000,  0.0013103400000000 ]  - [  -0.0052772600000000,  0.0000000000000000,  0.0006333200000000 ]  - [  -0.0000658900000000,  0.0000000000000000,  0.0007876300000000 ]  - [  -0.0000661700000000,  0.0000000000000000,  0.0006894200000000 ]  - [  -0.0076805100000000,  0.0000000000000000,  0.0008137200000000 ]  - [  -0.0000030100000000,  0.0000000000000000,  0.0006940400000000 ]  - [   0.0097720900000000,  0.0000000000000000, -0.0013894800000000 ]  - [   0.0000709800000000,  0.0000000000000000, -0.0013938400000000 ]  - [   0.0010193900000000,  0.0000000000000000, -0.0013890500000000 ]  - [   0.0436029700000000,  0.0000000000000000, -0.0015394400000000 ]  - [   0.0002413400000000,  0.0000000000000000, -0.0015697500000000 ]  - [  -0.0042943500000000,  0.0000000000000000, -0.0012317900000000 ]  - [  -0.0181464600000000,  0.0000000000000000, -0.0015451000000000 ]  - [   0.0000189600000000,  0.0000000000000000, -0.0013806400000000 ]  - [   0.0019425700000000,  0.0000000000000000, -0.0001580200000000 ]  - [   0.0022678300000000,  0.0000000000000000,  0.0013487700000000 ]  - [   0.0013943900000000,  0.0000000000000000, -0.0014048900000000 ]  - [   0.0008125700000000,  0.0000000000000000, -0.0004104800000000 ]  - [   0.0058265600000000, -0.0018402200000000,  0.0009848400000000 ]  - [  -0.0002232400000000, -0.0016523000000000,  0.0007670200000000 ]  - [   0.0111923900000000, -0.0013520000000000, -0.0006834300000000 ]  - [  -0.0001553600000000, -0.0007687400000000, -0.0004095400000000 ]  - [   0.0111923900000000,  0.0013520000000000, -0.0006834300000000 ]  - [  -0.0001553600000000,  0.0007687400000000, -0.0004095400000000 ]  - [  -0.0085295500000000,  0.0016296000000000,  0.0006699200000000 ]  - [   0.0001243600000000,  0.0016622700000000,  0.0007411700000000 ]  - [   0.0138872000000000,  0.0000000000000000,  0.0234253100000000 ]  - [  -0.0020280300000000,  0.0000000000000000,  0.0007882300000000 ]  - [  -0.0121972300000000,  0.0000000000000000, -0.0044947200000000 ]  - [  -0.0045819300000000,  0.0000000000000000,  0.0072733500000000 ]  - [   0.0221468600000000,  0.0000000000000000, -0.0224347800000000 ]  - [   0.0013606300000000,  0.0000000000000000,  0.0007123200000000 ]  - [  -0.0106623900000000,  0.0000000000000000,  0.0036166900000000 ]  - [  -0.0030708100000000,  0.0000000000000000, -0.0080722200000000 ]  - [  -0.0085295500000000, -0.0016296000000000,  0.0006699200000000 ]  - [   0.0001243600000000, -0.0016622700000000,  0.0007411700000000 ]  - [   0.0000029100000000, -0.0007768100000000, -0.0003999800000000 ]  - [  -0.0020108200000000, -0.0007753900000000, -0.0003811000000000 ]  - [   0.0000029100000000,  0.0007768100000000, -0.0003999800000000 ]  - [  -0.0020108200000000,  0.0007753900000000, -0.0003811000000000 ]  - [   0.0058265600000000,  0.0018402200000000,  0.0009848400000000 ]  - [  -0.0002232400000000,  0.0016523000000000,  0.0007670200000000 ]  - [  -0.0013541700000000,  0.0000000000000000,  0.0016099500000000 ]  - [  -0.0010021500000000,  0.0000000000000000,  0.0000749200000000 ]  - [  -0.0001448300000000,  0.0000000000000000,  0.0006514300000000 ]  - [  -0.0007276200000000,  0.0000000000000000, -0.0003747600000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - 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