# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/efeba044-2c17-426e-9213-f0f6c9aa4e02/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 Sr3MgPtO6 / R-3c (167) / materials id 6064](https://mdr.nims.go.jp/datasets/8914a00f-0866-492a-b773-491513675e95)

## 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-3c"  number: 167  Hall_symbol: "-R 3 2\"c"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:  - [     4.791362036666671,     2.766294159999997,     3.705325169999996 ] # a  - [    -4.791362033333328,     2.766294159999997,     3.705325169999996 ] # b  - [    -0.000000003333328,    -5.532588320000002,     3.705325169999996 ] # c  points:  - symbol: O  # 1    coordinates: [  0.788510610000000,  0.594672530000002,  0.463502440000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.594672530000000,  0.463502440000002,  0.788510610000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.463502440000000,  0.788510610000002,  0.594672530000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.036497570000000,  0.905327470000002,  0.711489390000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.905327470000000,  0.711489390000002,  0.036497570000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.711489390000000,  0.036497570000002,  0.905327470000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.211489390000000,  0.405327470000001,  0.536497560000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.405327470000000,  0.536497560000001,  0.211489390000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.536497560000000,  0.211489390000001,  0.405327470000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.963502430000000,  0.094672530000001,  0.288510610000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.288510610000000,  0.963502430000001,  0.094672530000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.094672530000000,  0.288510610000001,  0.963502430000000 ]    mass: 15.999400  - symbol: Mg # 13    coordinates: [  0.250000000000000,  0.250000000000001,  0.250000000000000 ]    mass: 24.305000  - symbol: Mg # 14    coordinates: [  0.750000000000000,  0.750000000000002,  0.750000000000000 ]    mass: 24.305000  - symbol: Sr # 15    coordinates: [  0.250000000000000,  0.615170520000002,  0.884829470000000 ]    mass: 87.620000  - symbol: Sr # 16    coordinates: [  0.615170520000000,  0.884829470000002,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 17    coordinates: [  0.115170530000000,  0.750000000000001,  0.384829480000000 ]    mass: 87.620000  - symbol: Sr # 18    coordinates: [  0.750000000000000,  0.384829480000001,  0.115170530000000 ]    mass: 87.620000  - symbol: Sr # 19    coordinates: [  0.384829480000000,  0.115170530000001,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 20    coordinates: [  0.884829470000000,  0.250000000000002,  0.615170520000000 ]    mass: 87.620000  - symbol: Pt # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000  - symbol: Pt # 22    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 195.084000  reciprocal_lattice: # without 2pi  - [     0.104354460453540,     0.060249075786193,     0.089960615611324 ] # a*  - [    -0.104354460453540,     0.060249075911938,     0.089960615611324 ] # b*  - [    -0.000000000000000,    -0.120498151698131,     0.089960615611324 ] # c*unit_cell:  lattice:  - [     9.582724069999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.791362030000000,     8.298882480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.115975510000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.172948750000000,  0.152059420000000,  0.615561860000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.979110670000000,  0.827051250000000,  0.615561860000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.847940580000000,  0.020889330000000,  0.615561860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.485392760000000,  0.839615420000000,  0.551104810000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.354222660000000,  0.514607240000000,  0.551104810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.160384580000000,  0.645777340000000,  0.551104810000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.827051250000000,  0.847940580000000,  0.384438140000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.020889330000000,  0.172948750000000,  0.384438140000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.152059420000000,  0.979110670000000,  0.384438140000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.514607240000000,  0.160384580000000,  0.448895190000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.839615420000000,  0.354222660000000,  0.448895190000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.645777340000000,  0.485392760000000,  0.448895190000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.839615420000000,  0.485392760000000,  0.948895190000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.645777340000000,  0.160384580000000,  0.948895190000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.514607240000000,  0.354222660000000,  0.948895190000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.152059420000000,  0.172948750000000,  0.884438140000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.020889330000000,  0.847940580000000,  0.884438140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.827051250000000,  0.979110670000000,  0.884438140000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.493717910000000,  0.181273910000000,  0.717771480000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.687556000000000,  0.506282090000000,  0.717771480000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.818726090000000,  0.312444000000000,  0.717771480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.181273910000000,  0.493717910000000,  0.782228520000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.506282090000000,  0.687556000000000,  0.782228520000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.312444000000000,  0.818726090000000,  0.782228520000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.506282090000000,  0.818726090000000,  0.282228520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.312444000000000,  0.493717910000000,  0.282228520000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.181273910000000,  0.687556000000000,  0.282228520000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.818726090000000,  0.506282090000000,  0.217771480000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.687556000000000,  0.181273910000000,  0.217771480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.493717910000000,  0.312444000000000,  0.217771480000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.160384580000000,  0.514607240000000,  0.051104810000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.354222660000000,  0.839615420000000,  0.051104810000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.485392760000000,  0.645777340000000,  0.051104810000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.847940580000000,  0.827051250000000,  0.115561860000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.172948750000000,  0.020889330000000,  0.115561860000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.979110670000000,  0.152059420000000,  0.115561860000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Mg # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 37  - symbol: Mg # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 38  - symbol: Mg # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 24.305000    reduced_to: 37  - symbol: Mg # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 24.305000    reduced_to: 38  - symbol: Mg # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 24.305000    reduced_to: 37  - symbol: Mg # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 24.305000    reduced_to: 38  - symbol: Sr # 43    coordinates: [  0.666666670000000,  0.698503860000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 44    coordinates: [  0.031837190000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 45    coordinates: [  0.698503860000000,  0.031837190000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 46    coordinates: [  0.333333330000000,  0.301496140000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 47    coordinates: [  0.968162810000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 48    coordinates: [  0.301496140000000,  0.968162810000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 48  - symbol: Sr # 49    coordinates: [  0.333333330000000,  0.031837190000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 50    coordinates: [  0.698503860000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 51    coordinates: [  0.365170520000000,  0.365170520000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 52    coordinates: [  0.000000000000000,  0.634829480000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 53    coordinates: [  0.634829480000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 54    coordinates: [  0.968162810000000,  0.301496140000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 48  - symbol: Sr # 55    coordinates: [  0.000000000000000,  0.365170520000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 56    coordinates: [  0.365170520000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 57    coordinates: [  0.031837190000000,  0.698503860000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 58    coordinates: [  0.666666670000000,  0.968162810000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 59    coordinates: [  0.301496140000000,  0.333333330000000,  0.083333330000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 60    coordinates: [  0.634829480000000,  0.634829480000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 48  - symbol: Pt # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 62  - symbol: Pt # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 62  - symbol: Pt # 65    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 62supercell:  lattice:  - [     9.582724069999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.791362030000000,     8.298882480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.115975510000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.172948750000000,  0.152059420000000,  0.615561860000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.979110670000000,  0.827051250000000,  0.615561860000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.847940580000000,  0.020889330000000,  0.615561860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.485392760000000,  0.839615420000000,  0.551104810000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.354222660000000,  0.514607240000000,  0.551104810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.160384580000000,  0.645777340000000,  0.551104810000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.827051250000000,  0.847940580000000,  0.384438140000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.020889330000000,  0.172948750000000,  0.384438140000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.152059420000000,  0.979110670000000,  0.384438140000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.514607240000000,  0.160384580000000,  0.448895190000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.839615420000000,  0.354222660000000,  0.448895190000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.645777340000000,  0.485392760000000,  0.448895190000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.839615420000000,  0.485392760000000,  0.948895190000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.645777340000000,  0.160384580000000,  0.948895190000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.514607240000000,  0.354222660000000,  0.948895190000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.152059420000000,  0.172948750000000,  0.884438140000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.020889330000000,  0.847940580000000,  0.884438140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.827051250000000,  0.979110670000000,  0.884438140000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.493717910000000,  0.181273910000000,  0.717771480000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.687556000000000,  0.506282090000000,  0.717771480000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.818726090000000,  0.312444000000000,  0.717771480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.181273910000000,  0.493717910000000,  0.782228520000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.506282090000000,  0.687556000000000,  0.782228520000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.312444000000000,  0.818726090000000,  0.782228520000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.506282090000000,  0.818726090000000,  0.282228520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.312444000000000,  0.493717910000000,  0.282228520000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.181273910000000,  0.687556000000000,  0.282228520000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.818726090000000,  0.506282090000000,  0.217771480000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.687556000000000,  0.181273910000000,  0.217771480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.493717910000000,  0.312444000000000,  0.217771480000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.160384580000000,  0.514607240000000,  0.051104810000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.354222660000000,  0.839615420000000,  0.051104810000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.485392760000000,  0.645777340000000,  0.051104810000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.847940580000000,  0.827051250000000,  0.115561860000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.172948750000000,  0.020889330000000,  0.115561860000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.979110670000000,  0.152059420000000,  0.115561860000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Mg # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 37  - symbol: Mg # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 38  - symbol: Mg # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 24.305000    reduced_to: 37  - symbol: Mg # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 24.305000    reduced_to: 38  - symbol: Mg # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 24.305000    reduced_to: 37  - symbol: Mg # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 24.305000    reduced_to: 38  - symbol: Sr # 43    coordinates: [  0.666666670000000,  0.698503860000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 44    coordinates: [  0.031837190000000,  0.333333330000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 45    coordinates: [  0.698503860000000,  0.031837190000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 46    coordinates: [  0.333333330000000,  0.301496140000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 47    coordinates: [  0.968162810000000,  0.666666670000000,  0.416666670000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 48    coordinates: [  0.301496140000000,  0.968162810000000,  0.583333330000000 ]    mass: 87.620000    reduced_to: 48  - symbol: Sr # 49    coordinates: [  0.333333330000000,  0.031837190000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 50    coordinates: [  0.698503860000000,  0.666666670000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 44  - symbol: Sr # 51    coordinates: [  0.365170520000000,  0.365170520000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 52    coordinates: [  0.000000000000000,  0.634829480000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 53    coordinates: [  0.634829480000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 54    coordinates: [  0.968162810000000,  0.301496140000000,  0.916666670000000 ]    mass: 87.620000    reduced_to: 48  - 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