# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a409484a-e130-4f31-b5de-8ff1510f4a9e/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 NdTiCdSbO7 / P4_122 (91) / materials id 39419](https://mdr.nims.go.jp/datasets/9c346ca1-290c-44d1-bfbd-baa63f9d71f8)

## 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: "P4_122"  number: 91  Hall_symbol: "P 4w 2c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.279310530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.279310530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.352209070000001 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.500000000000000,  0.735707010000000,  0.000000000000000 ]    mass: 112.411000  - symbol: Cd # 2    coordinates: [  0.500000000000000,  0.264292990000000,  0.500000000000000 ]    mass: 112.411000  - symbol: Cd # 3    coordinates: [  0.735707010000000,  0.500000000000000,  0.750000000000000 ]    mass: 112.411000  - symbol: Cd # 4    coordinates: [  0.264292990000000,  0.500000000000000,  0.250000000000000 ]    mass: 112.411000  - symbol: Nd # 5    coordinates: [  0.000000000000000,  0.738266460000000,  0.000000000000000 ]    mass: 144.242000  - symbol: Nd # 6    coordinates: [  0.261733540000000,  0.000000000000000,  0.250000000000000 ]    mass: 144.242000  - symbol: Nd # 7    coordinates: [  0.000000000000000,  0.261733540000000,  0.500000000000000 ]    mass: 144.242000  - symbol: Nd # 8    coordinates: [  0.738266460000000,  0.000000000000000,  0.750000000000000 ]    mass: 144.242000  - symbol: O  # 9    coordinates: [  0.262206420000000,  0.737793580000000,  0.125000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.555563600000000,  0.946587520000000,  0.369366590000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.737793580000000,  0.262206420000000,  0.625000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.954585800000000,  0.954585800000000,  0.375000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.053412480000000,  0.444436400000000,  0.880633410000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.045414200000000,  0.045414200000000,  0.875000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.045414200000000,  0.954585800000000,  0.625000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.249171920000000,  0.235923170000000,  0.072307190000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.235923170000000,  0.249171920000000,  0.677692810000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.249171920000000,  0.764076830000000,  0.427692810000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.449015930000000,  0.449015930000000,  0.875000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.444436400000000,  0.053412480000000,  0.869366590000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.444436400000000,  0.946587520000000,  0.630633410000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.550984070000000,  0.550984070000000,  0.375000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.555563600000000,  0.053412480000000,  0.130633410000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.550984070000000,  0.449015930000000,  0.125000000000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.750828080000000,  0.764076830000000,  0.572307190000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.737793580000000,  0.737793580000000,  0.875000000000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.764076830000000,  0.249171920000000,  0.322307190000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.764076830000000,  0.750828080000000,  0.177692810000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.750828080000000,  0.235923170000000,  0.927692810000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.946587520000000,  0.555563600000000,  0.380633410000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.946587520000000,  0.444436400000000,  0.119366590000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.954585800000000,  0.045414200000000,  0.125000000000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.053412480000000,  0.555563600000000,  0.619366590000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.262206420000000,  0.262206420000000,  0.375000000000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.235923170000000,  0.750828080000000,  0.822307190000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.449015930000000,  0.550984070000000,  0.625000000000000 ]    mass: 15.999400  - symbol: Sb # 37    coordinates: [  0.244128330000000,  0.500000000000000,  0.750000000000000 ]    mass: 121.760000  - symbol: Sb # 38    coordinates: [  0.500000000000000,  0.755871670000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 39    coordinates: [  0.500000000000000,  0.244128330000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 40    coordinates: [  0.755871670000000,  0.500000000000000,  0.250000000000000 ]    mass: 121.760000  - symbol: Ti # 41    coordinates: [  0.761492980000000,  0.000000000000000,  0.250000000000000 ]    mass: 47.867000  - symbol: Ti # 42    coordinates: [  0.000000000000000,  0.761492980000000,  0.500000000000000 ]    mass: 47.867000  - symbol: Ti # 43    coordinates: [  0.238507020000000,  0.000000000000000,  0.750000000000000 ]    mass: 47.867000  - symbol: Ti # 44    coordinates: [  0.000000000000000,  0.238507020000000,  0.000000000000000 ]    mass: 47.867000  reciprocal_lattice: # without 2pi  - [     0.137375647855484,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.137375647855484,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.096597739983627 ] # c*unit_cell:  lattice:  - [     7.279310530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.279310530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.352209070000001 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.500000000000000,  0.735707010000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.500000000000000,  0.264292990000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 3    coordinates: [  0.735707010000000,  0.500000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.264292990000000,  0.500000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.000000000000000,  0.738266460000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.261733540000000,  0.000000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 7    coordinates: [  0.000000000000000,  0.261733540000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.738266460000000,  0.000000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.262206420000000,  0.737793580000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.555563600000000,  0.946587520000000,  0.369366590000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.737793580000000,  0.262206420000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.954585800000000,  0.954585800000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.053412480000000,  0.444436400000000,  0.880633410000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.045414200000000,  0.045414200000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.045414200000000,  0.954585800000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.249171920000000,  0.235923170000000,  0.072307190000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.235923170000000,  0.249171920000000,  0.677692810000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.249171920000000,  0.764076830000000,  0.427692810000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.449015930000000,  0.449015930000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.444436400000000,  0.053412480000000,  0.869366590000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.444436400000000,  0.946587520000000,  0.630633410000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.550984070000000,  0.550984070000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.555563600000000,  0.053412480000000,  0.130633410000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.550984070000000,  0.449015930000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.750828080000000,  0.764076830000000,  0.572307190000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.737793580000000,  0.737793580000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.764076830000000,  0.249171920000000,  0.322307190000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.764076830000000,  0.750828080000000,  0.177692810000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.750828080000000,  0.235923170000000,  0.927692810000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.946587520000000,  0.555563600000000,  0.380633410000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.946587520000000,  0.444436400000000,  0.119366590000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.954585800000000,  0.045414200000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.053412480000000,  0.555563600000000,  0.619366590000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.262206420000000,  0.262206420000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.235923170000000,  0.750828080000000,  0.822307190000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.449015930000000,  0.550984070000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: Sb # 37    coordinates: [  0.244128330000000,  0.500000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 38    coordinates: [  0.500000000000000,  0.755871670000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 38  - symbol: Sb # 39    coordinates: [  0.500000000000000,  0.244128330000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 39  - symbol: Sb # 40    coordinates: [  0.755871670000000,  0.500000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 40  - symbol: Ti # 41    coordinates: [  0.761492980000000,  0.000000000000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 41  - symbol: Ti # 42    coordinates: [  0.000000000000000,  0.761492980000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 42  - symbol: Ti # 43    coordinates: [  0.238507020000000,  0.000000000000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 43  - symbol: Ti # 44    coordinates: [  0.000000000000000,  0.238507020000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 44supercell:  lattice:  - [     7.279310530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.279310530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.352209070000001 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.500000000000000,  0.735707010000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.500000000000000,  0.264292990000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 3    coordinates: [  0.735707010000000,  0.500000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.264292990000000,  0.500000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.000000000000000,  0.738266460000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.261733540000000,  0.000000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 7    coordinates: [  0.000000000000000,  0.261733540000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.738266460000000,  0.000000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.262206420000000,  0.737793580000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.555563600000000,  0.946587520000000,  0.369366590000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.737793580000000,  0.262206420000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.954585800000000,  0.954585800000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.053412480000000,  0.444436400000000,  0.880633410000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.045414200000000,  0.045414200000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.045414200000000,  0.954585800000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.249171920000000,  0.235923170000000,  0.072307190000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.235923170000000,  0.249171920000000,  0.677692810000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.249171920000000,  0.764076830000000,  0.427692810000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.449015930000000,  0.449015930000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.444436400000000,  0.053412480000000,  0.869366590000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.444436400000000,  0.946587520000000,  0.630633410000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.550984070000000,  0.550984070000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.555563600000000,  0.053412480000000,  0.130633410000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.550984070000000,  0.449015930000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.750828080000000,  0.764076830000000,  0.572307190000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.737793580000000,  0.737793580000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.764076830000000,  0.249171920000000,  0.322307190000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.764076830000000,  0.750828080000000,  0.177692810000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.750828080000000,  0.235923170000000,  0.927692810000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.946587520000000,  0.555563600000000,  0.380633410000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.946587520000000,  0.444436400000000,  0.119366590000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.954585800000000,  0.045414200000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.053412480000000,  0.555563600000000,  0.619366590000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.262206420000000,  0.262206420000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.235923170000000,  0.750828080000000,  0.822307190000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.449015930000000,  0.550984070000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: Sb # 37    coordinates: [  0.244128330000000,  0.500000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 38    coordinates: [  0.500000000000000,  0.755871670000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 38  - symbol: Sb # 39    coordinates: [  0.500000000000000,  0.244128330000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 39  - symbol: Sb # 40    coordinates: [  0.755871670000000,  0.500000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 40  - symbol: Ti # 41    coordinates: [  0.761492980000000,  0.000000000000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 41  - symbol: Ti # 42    coordinates: [  0.000000000000000,  0.761492980000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 42  - symbol: Ti # 43    coordinates: [  0.238507020000000,  0.000000000000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 43  - symbol: Ti # 44    coordinates: [  0.000000000000000,  0.238507020000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 44displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1181209000000000, -0.0000207500000000,  0.0703870300000000 ]  - [  -0.0011013200000000, -0.0000163900000000,  0.0001341700000000 ]  - [   0.0001213500000000, -0.0058928300000000, -0.0054108500000000 ]  - [   0.0000968400000000,  0.0058780500000000, -0.0053855400000000 ]  - [   0.0373352000000000, -0.0000581600000000,  0.0054430500000000 ]  - [   0.0003409500000000, -0.0089014700000000, -0.0074443900000000 ]  - [   0.0017777500000000,  0.0000608300000000, -0.0001173500000000 ]  - [   0.0001896100000000,  0.0089038000000000, -0.0074489500000000 ]  - [   0.0372506200000000,  0.0000833500000000, -0.0289300100000000 ]  - 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