# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/650c6bc6-3b5f-4a38-a22c-2d5bd10c39ed/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 Lu3AlO6 / Cmc2_1 (36) / materials id 768573](https://mdr.nims.go.jp/datasets/1795dbb9-83d3-4924-9d31-22bf08cc2ac6)

## 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: "Cmc2_1"  number: 36  Hall_symbol: "C 2c -2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.268346130000000,    -5.344024365000000,     0.000000000000000 ] # a  - [     4.268346130000000,     5.344024365000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.218408830000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.087077100000000,  0.297495340000000,  0.477269980000000 ]    mass: 174.966800  - symbol: Lu # 2    coordinates: [  0.297495340000000,  0.087077100000000,  0.977269980000000 ]    mass: 174.966800  - symbol: Lu # 3    coordinates: [  0.602031630000000,  0.397968370000000,  0.428336930000000 ]    mass: 174.966800  - symbol: Lu # 4    coordinates: [  0.397968370000000,  0.602031630000000,  0.928336930000000 ]    mass: 174.966800  - symbol: Lu # 5    coordinates: [  0.912922900000000,  0.702504660000000,  0.977269980000000 ]    mass: 174.966800  - symbol: Lu # 6    coordinates: [  0.702504660000000,  0.912922900000000,  0.477269980000000 ]    mass: 174.966800  - symbol: Al # 7    coordinates: [  0.805103980000000,  0.194896020000000,  0.010181290000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.194896020000000,  0.805103980000000,  0.510181290000000 ]    mass: 26.981539  - symbol: O  # 9    coordinates: [  0.321720730000000,  0.356863750000000,  0.203312310000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.356863750000000,  0.321720730000000,  0.703312310000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.578925320000000,  0.106925340000000,  0.183427370000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.106925340000000,  0.578925320000000,  0.683427370000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.958939920000000,  0.041060080000000,  0.144489800000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.784669860000000,  0.215330140000000,  0.674330660000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.215330140000000,  0.784669860000000,  0.174330660000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.041060080000000,  0.958939920000000,  0.644489800000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.893074660000000,  0.421074680000000,  0.183427370000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.421074680000000,  0.893074660000000,  0.683427370000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.643136250000000,  0.678279270000000,  0.203312310000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.678279270000000,  0.643136250000000,  0.703312310000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.117141390311755,    -0.093562447670465,     0.000000000000000 ] # a*  - [     0.117141390311755,     0.093562447670465,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.191629294019878 ] # c*unit_cell:  lattice:  - [     8.536692260000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.688048730000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.218408830000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.692286220000000,  0.605209120000000,  0.477269980000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.692286220000000,  0.394790880000000,  0.977269980000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.000000000000000,  0.397968370000000,  0.428336930000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.000000000000000,  0.602031630000000,  0.928336930000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 5    coordinates: [  0.307713780000000,  0.394790880000000,  0.977269980000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 6    coordinates: [  0.307713780000000,  0.605209120000000,  0.477269980000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Lu # 7    coordinates: [  0.192286220000000,  0.105209120000000,  0.477269980000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 8    coordinates: [  0.192286220000000,  0.894790880000000,  0.977269980000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 9    coordinates: [  0.500000000000000,  0.897968370000000,  0.428336930000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 10    coordinates: [  0.500000000000000,  0.102031630000000,  0.928336930000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 11    coordinates: [  0.807713780000000,  0.894790880000000,  0.977269980000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 12    coordinates: [  0.807713780000000,  0.105209120000000,  0.477269980000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Al # 13    coordinates: [  0.000000000000000,  0.194896020000000,  0.010181290000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.000000000000000,  0.805103980000000,  0.510181290000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 15    coordinates: [  0.500000000000000,  0.694896020000000,  0.010181290000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 16    coordinates: [  0.500000000000000,  0.305103980000000,  0.510181290000000 ]    mass: 26.981539    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.839292240000000,  0.517571510000000,  0.203312310000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.839292240000000,  0.482428490000000,  0.703312310000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.842925330000000,  0.264000010000000,  0.183427370000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.842925330000000,  0.735999990000000,  0.683427370000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.041060080000000,  0.144489800000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.215330140000000,  0.674330660000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.784669860000000,  0.174330660000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.958939920000000,  0.644489800000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.157074670000000,  0.264000010000000,  0.183427370000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.157074670000000,  0.735999990000000,  0.683427370000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.160707760000000,  0.517571510000000,  0.203312310000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.160707760000000,  0.482428490000000,  0.703312310000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.339292240000000,  0.017571510000000,  0.203312310000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.339292240000000,  0.982428490000000,  0.703312310000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.342925330000000,  0.764000010000000,  0.183427370000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.342925330000000,  0.235999990000000,  0.683427370000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.541060080000000,  0.144489800000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.715330140000000,  0.674330660000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.284669860000000,  0.174330660000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.458939920000000,  0.644489800000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.657074670000000,  0.764000010000000,  0.183427370000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.657074670000000,  0.235999990000000,  0.683427370000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.660707760000000,  0.017571510000000,  0.203312310000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.660707760000000,  0.982428490000000,  0.703312310000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [     8.536692260000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.688048730000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.436817660000001 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.692286220000000,  0.605209120000000,  0.238634990000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.692286220000000,  0.605209120000000,  0.738634990000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 3    coordinates: [  0.692286220000000,  0.394790880000000,  0.488634990000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.692286220000000,  0.394790880000000,  0.988634990000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 5    coordinates: [  0.000000000000000,  0.397968370000000,  0.214168465000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 6    coordinates: [  0.000000000000000,  0.397968370000000,  0.714168465000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 7    coordinates: [  0.000000000000000,  0.602031630000000,  0.464168465000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 8    coordinates: [  0.000000000000000,  0.602031630000000,  0.964168465000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 9    coordinates: [  0.307713780000000,  0.394790880000000,  0.488634990000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 10    coordinates: [  0.307713780000000,  0.394790880000000,  0.988634990000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 11    coordinates: [  0.307713780000000,  0.605209120000000,  0.238634990000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 12    coordinates: [  0.307713780000000,  0.605209120000000,  0.738634990000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 13    coordinates: [  0.192286220000000,  0.105209120000000,  0.238634990000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 14    coordinates: [  0.192286220000000,  0.105209120000000,  0.738634990000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 15    coordinates: [  0.192286220000000,  0.894790880000000,  0.488634990000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 16    coordinates: [  0.192286220000000,  0.894790880000000,  0.988634990000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 17    coordinates: [  0.500000000000000,  0.897968370000000,  0.214168465000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 18    coordinates: [  0.500000000000000,  0.897968370000000,  0.714168465000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 19    coordinates: [  0.500000000000000,  0.102031630000000,  0.464168465000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 20    coordinates: [  0.500000000000000,  0.102031630000000,  0.964168465000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 21    coordinates: [  0.807713780000000,  0.894790880000000,  0.488634990000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 22    coordinates: [  0.807713780000000,  0.894790880000000,  0.988634990000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 23    coordinates: [  0.807713780000000,  0.105209120000000,  0.238634990000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 24    coordinates: [  0.807713780000000,  0.105209120000000,  0.738634990000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Al # 25    coordinates: [  0.000000000000000,  0.194896020000000,  0.005090645000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 26    coordinates: [  0.000000000000000,  0.194896020000000,  0.505090645000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 27    coordinates: [  0.000000000000000,  0.805103980000000,  0.255090645000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 28    coordinates: [  0.000000000000000,  0.805103980000000,  0.755090645000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 29    coordinates: [  0.500000000000000,  0.694896020000000,  0.005090645000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 30    coordinates: [  0.500000000000000,  0.694896020000000,  0.505090645000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 31    coordinates: [  0.500000000000000,  0.305103980000000,  0.255090645000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 32    coordinates: [  0.500000000000000,  0.305103980000000,  0.755090645000000 ]    mass: 26.981539    reduced_to: 27  - symbol: O  # 33    coordinates: [  0.839292240000000,  0.517571510000000,  0.101656155000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.839292240000000,  0.517571510000000,  0.601656155000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.839292240000000,  0.482428490000000,  0.351656155000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.839292240000000,  0.482428490000000,  0.851656155000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.842925330000000,  0.264000010000000,  0.091713685000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.842925330000000,  0.264000010000000,  0.591713685000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.842925330000000,  0.735999990000000,  0.341713685000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.842925330000000,  0.735999990000000,  0.841713685000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.041060080000000,  0.072244900000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.041060080000000,  0.572244900000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.215330140000000,  0.337165330000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.000000000000000,  0.215330140000000,  0.837165330000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.784669860000000,  0.087165330000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.784669860000000,  0.587165330000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.958939920000000,  0.322244900000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.958939920000000,  0.822244900000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.157074670000000,  0.264000010000000,  0.091713685000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.157074670000000,  0.264000010000000,  0.591713685000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.157074670000000,  0.735999990000000,  0.341713685000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.157074670000000,  0.735999990000000,  0.841713685000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.160707760000000,  0.517571510000000,  0.101656155000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.160707760000000,  0.517571510000000,  0.601656155000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.160707760000000,  0.482428490000000,  0.351656155000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.160707760000000,  0.482428490000000,  0.851656155000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.339292240000000,  0.017571510000000,  0.101656155000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.339292240000000,  0.017571510000000,  0.601656155000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.339292240000000,  0.982428490000000,  0.351656155000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.339292240000000,  0.982428490000000,  0.851656155000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.342925330000000,  0.764000010000000,  0.091713685000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.342925330000000,  0.764000010000000,  0.591713685000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.342925330000000,  0.235999990000000,  0.341713685000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.342925330000000,  0.235999990000000,  0.841713685000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.500000000000000,  0.541060080000000,  0.072244900000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.500000000000000,  0.541060080000000,  0.572244900000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.500000000000000,  0.715330140000000,  0.337165330000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.715330140000000,  0.837165330000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 69    coordinates: [  0.500000000000000,  0.284669860000000,  0.087165330000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.284669860000000,  0.587165330000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.500000000000000,  0.458939920000000,  0.322244900000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.500000000000000,  0.458939920000000,  0.822244900000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 73    coordinates: [  0.657074670000000,  0.764000010000000,  0.091713685000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.657074670000000,  0.764000010000000,  0.591713685000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 75    coordinates: [  0.657074670000000,  0.235999990000000,  0.341713685000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.657074670000000,  0.235999990000000,  0.841713685000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 77    coordinates: [  0.660707760000000,  0.017571510000000,  0.101656155000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.660707760000000,  0.017571510000000,  0.601656155000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 79    coordinates: [  0.660707760000000,  0.982428490000000,  0.351656155000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.660707760000000,  0.982428490000000,  0.851656155000000 ]    mass: 15.999400    reduced_to: 55displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1729312800000000,  0.0410515900000000,  0.0030341600000000 ]  - 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