# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/699e21bf-b262-453f-a9bb-b7b24c4905f5/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 CaIn2O4 / Fd-3m (227) / materials id 22766](https://mdr.nims.go.jp/datasets/efe0b6c0-4489-437b-babe-cf581ddcba63)

## 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: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     4.635321705000000,     4.635321705000000 ] # a  - [     4.635321705000000,     0.000000000000000,     4.635321705000000 ] # b  - [     4.635321705000000,     4.635321705000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.361646870000000,  0.361646870000000,  0.915059390000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.361646870000000,  0.915059390000000,  0.361646870000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.361646870000000,  0.361646870000000,  0.361646870000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.888353130000000,  0.888353130000000,  0.334940610000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.334940610000000,  0.888353130000000,  0.888353130000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.888353130000000,  0.334940610000000,  0.888353130000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.915059390000000,  0.361646870000000,  0.361646870000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.888353130000000,  0.888353130000000,  0.888353130000000 ]    mass: 15.999400  - symbol: Ca # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 40.078000  - symbol: Ca # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: In # 11    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000  - symbol: In # 12    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000  - symbol: In # 13    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 114.818000  - symbol: In # 14    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [    -0.107867378322558,     0.107867378322558,     0.107867378322558 ] # a*  - [     0.107867378322558,    -0.107867378322558,     0.107867378322558 ] # b*  - [     0.107867378322558,     0.107867378322558,    -0.107867378322558 ] # c*unit_cell:  lattice:  - [     9.270643410000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.270643410000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.270643410000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.638353130000000,  0.638353130000000,  0.361646870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.138353130000000,  0.861646870000000,  0.638353130000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.861646870000000,  0.861646870000000,  0.361646870000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.111646870000000,  0.611646870000000,  0.388353130000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.388353130000000,  0.611646870000000,  0.111646870000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.611646870000000,  0.388353130000000,  0.111646870000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.361646870000000,  0.638353130000000,  0.638353130000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.888353130000000,  0.388353130000000,  0.388353130000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.638353130000000,  0.138353130000000,  0.861646870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.138353130000000,  0.361646870000000,  0.138353130000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.861646870000000,  0.361646870000000,  0.861646870000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.111646870000000,  0.111646870000000,  0.888353130000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.388353130000000,  0.111646870000000,  0.611646870000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.611646870000000,  0.888353130000000,  0.611646870000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.361646870000000,  0.138353130000000,  0.138353130000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.888353130000000,  0.888353130000000,  0.888353130000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.138353130000000,  0.638353130000000,  0.861646870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.638353130000000,  0.861646870000000,  0.138353130000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.361646870000000,  0.861646870000000,  0.861646870000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.611646870000000,  0.611646870000000,  0.888353130000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.888353130000000,  0.611646870000000,  0.611646870000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.111646870000000,  0.388353130000000,  0.611646870000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.861646870000000,  0.638353130000000,  0.138353130000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.388353130000000,  0.388353130000000,  0.888353130000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.138353130000000,  0.138353130000000,  0.361646870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.638353130000000,  0.361646870000000,  0.638353130000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.361646870000000,  0.361646870000000,  0.361646870000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.611646870000000,  0.111646870000000,  0.388353130000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.888353130000000,  0.111646870000000,  0.111646870000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.111646870000000,  0.888353130000000,  0.111646870000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.861646870000000,  0.138353130000000,  0.638353130000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.388353130000000,  0.888353130000000,  0.388353130000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Ca # 33    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 34  - symbol: Ca # 35    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 34  - symbol: Ca # 37    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 34  - symbol: Ca # 39    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 34  - symbol: In # 41    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 42    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 43    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 44    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 45    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 46    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 47    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 48    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 49    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 50    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 51    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 52    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 53    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 54    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 55    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 56    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 44supercell:  lattice:  - [     9.270643410000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.270643410000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.270643410000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.638353130000000,  0.638353130000000,  0.361646870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.138353130000000,  0.861646870000000,  0.638353130000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.861646870000000,  0.861646870000000,  0.361646870000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.111646870000000,  0.611646870000000,  0.388353130000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.388353130000000,  0.611646870000000,  0.111646870000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.611646870000000,  0.388353130000000,  0.111646870000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.361646870000000,  0.638353130000000,  0.638353130000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.888353130000000,  0.388353130000000,  0.388353130000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.638353130000000,  0.138353130000000,  0.861646870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.138353130000000,  0.361646870000000,  0.138353130000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.861646870000000,  0.361646870000000,  0.861646870000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.111646870000000,  0.111646870000000,  0.888353130000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.388353130000000,  0.111646870000000,  0.611646870000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.611646870000000,  0.888353130000000,  0.611646870000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.361646870000000,  0.138353130000000,  0.138353130000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.888353130000000,  0.888353130000000,  0.888353130000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.138353130000000,  0.638353130000000,  0.861646870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.638353130000000,  0.861646870000000,  0.138353130000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.361646870000000,  0.861646870000000,  0.861646870000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.611646870000000,  0.611646870000000,  0.888353130000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.888353130000000,  0.611646870000000,  0.611646870000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.111646870000000,  0.388353130000000,  0.611646870000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.861646870000000,  0.638353130000000,  0.138353130000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.388353130000000,  0.388353130000000,  0.888353130000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.138353130000000,  0.138353130000000,  0.361646870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.638353130000000,  0.361646870000000,  0.638353130000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.361646870000000,  0.361646870000000,  0.361646870000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.611646870000000,  0.111646870000000,  0.388353130000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.888353130000000,  0.111646870000000,  0.111646870000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.111646870000000,  0.888353130000000,  0.111646870000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.861646870000000,  0.138353130000000,  0.638353130000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.388353130000000,  0.888353130000000,  0.388353130000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Ca # 33    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 34  - symbol: Ca # 35    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 34  - symbol: Ca # 37    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 34  - symbol: Ca # 39    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 34  - symbol: In # 41    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 42    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 43    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 44    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 45    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 46    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 47    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 48    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 49    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 50    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 51    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 52    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 53    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 54    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 55    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 56    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 44displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1000432400000000, -0.0170808800000000,  0.0170808800000000 ]  - [   0.0023227100000000, -0.0001943800000000,  0.0002027900000000 ]  - [   0.0063080300000000,  0.0145902300000000, -0.0008947400000000 ]  - [   0.0043935000000000,  0.0000068600000000, -0.0000068600000000 ]  - [   0.0043593800000000,  0.0008413500000000,  0.0070095400000000 ]  - [  -0.0027480300000000,  0.0011330300000000,  0.0008577400000000 ]  - [   0.0037909700000000, -0.0020144300000000, -0.0038054700000000 ]  - [   0.0043648500000000, -0.0077793300000000,  0.0011168400000000 ]  - [  -0.0009451600000000,  0.0002054700000000, -0.0002054700000000 ]  - [   0.0023227100000000, -0.0002027900000000,  0.0001943800000000 ]  - [  -0.0012402100000000, -0.0008152200000000, -0.0001943300000000 ]  - 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