# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/48878dfd-5ac2-43f1-95e5-2370205245a0/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 LaAlO3 / R-3c (167) / materials id 2920](https://mdr.nims.go.jp/datasets/af92c013-4893-4fee-b5f5-d80e1a7b2573)

## 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: "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:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.676384903333336,     1.545211546666665,     4.348394399999996 ] # a  - [    -2.676384906666664,     1.545211546666665,     4.348394399999996 ] # b  - [     0.000000003333336,    -3.090423093333335,     4.348394399999996 ] # c  points:  - symbol: O  # 1    coordinates: [  0.250000000000000,  0.713724040000001,  0.786275960000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.786275960000000,  0.250000000000001,  0.713724040000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.713724040000000,  0.786275960000001,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.750000000000000,  0.286275950000000,  0.213724040000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.286275960000000,  0.213724030000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.213724040000000,  0.749999990000000,  0.286275960000000 ]    mass: 15.999400  - symbol: Al # 7    coordinates: [  0.500000000000000,  0.500000010000001,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: La # 9    coordinates: [  0.250000000000000,  0.250000010000003,  0.250000000000000 ]    mass: 138.905470  - symbol: La # 10    coordinates: [  0.750000000000000,  0.750000010000001,  0.750000000000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.186819167551687,     0.107860096785819,     0.076656646723060 ] # a*  - [    -0.186819167551687,     0.107860096382812,     0.076656646723060 ] # b*  - [    -0.000000000000000,    -0.215720193168632,     0.076656646723060 ] # c*unit_cell:  lattice:  - [     5.352769810000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.676384910000000,     4.635634640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.045183200000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.463724040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.536275960000000,  0.536275960000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.463724040000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.666666670000000,  0.869609290000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.202942630000000,  0.333333330000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.130390710000000,  0.797057370000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.666666670000000,  0.797057370000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.202942630000000,  0.869609290000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.130390710000000,  0.333333330000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 10    coordinates: [  0.333333330000000,  0.202942630000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 11    coordinates: [  0.869609290000000,  0.666666670000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 12    coordinates: [  0.797057370000000,  0.130390710000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.333333330000000,  0.130390710000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.869609290000000,  0.202942630000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.797057370000000,  0.666666670000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.536275960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.536275960000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.463724040000000,  0.463724040000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: Al # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 20  - symbol: Al # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 20  - symbol: Al # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 20  - symbol: La # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 138.905470    reduced_to: 26  - symbol: La # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 26  - symbol: La # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 138.905470    reduced_to: 26supercell:  lattice:  - [    10.705539620000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.352769820000000,     9.271269280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.045183200000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.231862020000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.231862020000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.731862020000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.731862020000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.268137980000000,  0.268137980000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.768137980000000,  0.268137980000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.268137980000000,  0.768137980000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.768137980000000,  0.768137980000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.231862020000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.731862020000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.231862020000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.731862020000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.333333335000000,  0.434804645000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.833333335000000,  0.434804645000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.333333335000000,  0.934804645000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.833333335000000,  0.934804645000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.101471315000000,  0.166666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.601471315000000,  0.166666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.101471315000000,  0.666666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.601471315000000,  0.666666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.065195355000000,  0.398528685000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.565195355000000,  0.398528685000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.065195355000000,  0.898528685000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.565195355000000,  0.898528685000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.333333335000000,  0.398528685000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.833333335000000,  0.398528685000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.333333335000000,  0.898528685000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.833333335000000,  0.898528685000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 29    coordinates: [  0.101471315000000,  0.434804645000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.601471315000000,  0.434804645000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.101471315000000,  0.934804645000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 32    coordinates: [  0.601471315000000,  0.934804645000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 33    coordinates: [  0.065195355000000,  0.166666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.565195355000000,  0.166666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.065195355000000,  0.666666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 36    coordinates: [  0.565195355000000,  0.666666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 37    coordinates: [  0.166666665000000,  0.101471315000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.666666665000000,  0.101471315000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.166666665000000,  0.601471315000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 40    coordinates: [  0.666666665000000,  0.601471315000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 41    coordinates: [  0.434804645000000,  0.333333335000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.934804645000000,  0.333333335000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.434804645000000,  0.833333335000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 44    coordinates: [  0.934804645000000,  0.833333335000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 45    coordinates: [  0.398528685000000,  0.065195355000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.898528685000000,  0.065195355000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.398528685000000,  0.565195355000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 48    coordinates: [  0.898528685000000,  0.565195355000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 49    coordinates: [  0.166666665000000,  0.065195355000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.666666665000000,  0.065195355000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 51    coordinates: [  0.166666665000000,  0.565195355000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 52    coordinates: [  0.666666665000000,  0.565195355000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 53    coordinates: [  0.434804645000000,  0.101471315000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.934804645000000,  0.101471315000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 55    coordinates: [  0.434804645000000,  0.601471315000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 56    coordinates: [  0.934804645000000,  0.601471315000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 57    coordinates: [  0.398528685000000,  0.333333335000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.898528685000000,  0.333333335000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 59    coordinates: [  0.398528685000000,  0.833333335000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 60    coordinates: [  0.898528685000000,  0.833333335000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.268137980000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.268137980000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 63    coordinates: [  0.000000000000000,  0.768137980000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.768137980000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 65    coordinates: [  0.268137980000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.768137980000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 67    coordinates: [  0.268137980000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 68    coordinates: [  0.768137980000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 69    coordinates: [  0.231862020000000,  0.231862020000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.731862020000000,  0.231862020000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 71    coordinates: [  0.231862020000000,  0.731862020000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 72    coordinates: [  0.731862020000000,  0.731862020000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: Al # 73    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 74    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 75    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 76    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 77  - symbol: Al # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 77  - symbol: Al # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 77  - symbol: Al # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 77  - symbol: Al # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 83    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 84    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 85    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 77  - symbol: Al # 86    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 77  - symbol: Al # 87    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 77  - symbol: Al # 88    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 77  - symbol: Al # 89    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 90    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 91    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 92    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 93    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 77  - symbol: Al # 94    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 77  - symbol: Al # 95    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 77  - symbol: Al # 96    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 77  - symbol: La # 97    coordinates: [  0.166666665000000,  0.333333335000000,  0.916666670000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 98    coordinates: [  0.666666665000000,  0.333333335000000,  0.916666670000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 99    coordinates: [  0.166666665000000,  0.833333335000000,  0.916666670000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 100    coordinates: [  0.666666665000000,  0.833333335000000,  0.916666670000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 101    coordinates: [  0.166666665000000,  0.333333335000000,  0.416666670000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 102    coordinates: [  0.666666665000000,  0.333333335000000,  0.416666670000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 103    coordinates: [  0.166666665000000,  0.833333335000000,  0.416666670000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 104    coordinates: [  0.666666665000000,  0.833333335000000,  0.416666670000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 105    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 106    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 107    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 108    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 110    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 111    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 112    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 113    coordinates: [  0.333333335000000,  0.166666665000000,  0.583333330000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 114    coordinates: [  0.833333335000000,  0.166666665000000,  0.583333330000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 115    coordinates: [  0.333333335000000,  0.666666665000000,  0.583333330000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 116    coordinates: [  0.833333335000000,  0.666666665000000,  0.583333330000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 117    coordinates: [  0.333333335000000,  0.166666665000000,  0.083333330000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 118    coordinates: [  0.833333335000000,  0.166666665000000,  0.083333330000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 119    coordinates: [  0.333333335000000,  0.666666665000000,  0.083333330000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 120    coordinates: [  0.833333335000000,  0.666666665000000,  0.083333330000000 ]    mass: 138.905470    reduced_to: 101born_effective_charge:- # 1 (O)  - [ -2.414181430000000,  0.033926600000000, -0.009865430000000 ]  - [  0.033926600000000, -2.453356490000000, -0.005695810000000 ]  - [ -0.009054870000000, -0.005227830000000, -2.370681830000000 ]- # 2 (O)  - [ -2.414181427535967, -0.033926598634909,  0.009865431150096 ]  - [ -0.033926598519871, -2.453356492464033, -0.005695807986694 ]  - [  0.009054868591287, -0.005227832459496, -2.370681830000000 ]- # 3 (O)  - [ -2.472944022464033, -0.000000001387988, -0.000000001150096 ]  - [ -0.000000001457232, -2.394593897535967,  0.011391617986694 ]  - [  0.000000001408713,  0.010455662459496, -2.370681830000000 ]- # 4 (O)  - [ -2.414181430000000,  0.033926600000000, -0.009865430000000 ]  - [  0.033926600000000, -2.453356490000000, -0.005695810000000 ]  - [ -0.009054870000000, -0.005227830000000, -2.370681830000000 ]- # 5 (O)  - [ -2.472944022464033, -0.000000001387988, -0.000000001150096 ]  - [ -0.000000001457232, -2.394593897535967,  0.011391617986694 ]  - [  0.000000001408713,  0.010455662459496, -2.370681830000000 ]- # 6 (O)  - [ -2.414181427535967, -0.033926598634909,  0.009865431150096 ]  - [ -0.033926598519871, -2.453356492464033, -0.005695807986694 ]  - [  0.009054868591287, -0.005227832459496, -2.370681830000000 ]- # 7 (Al)  - [  2.899995360000000, -0.179017440000000,  0.000000000000000 ]  - [  0.179017440000000,  2.899995360000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.859505480000000 ]- # 8 (Al)  - [  2.899995359772034,  0.179017440394847,  0.000000000000000 ]  - [ -0.179017439605153,  2.899995360227965, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  2.859505480000000 ]- # 9 (La)  - [  4.401311520000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  4.401311520000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  4.252540030000000 ]- # 10 (La)  - [  4.401311520000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  4.401311520000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  4.252540030000000 ]dielectric_constant:  - [  4.730515680000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.730515680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.658891490000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1446877500000000, -0.0335815200000000,  0.0583664400000000 ]  - [   0.0077578400000000,  0.0000059900000000, -0.0000876600000000 ]  - [   0.0020441300000000, -0.0046340800000000,  0.0002001200000000 ]  - [   0.0010205700000000,  0.0038941400000000, -0.0002177200000000 ]  - [   0.0296590700000000,  0.0046268100000000,  0.0004036800000000 ]  - [   0.0291238500000000, -0.0057357900000000,  0.0012757300000000 ]  - [  -0.0000510000000000,  0.0006924700000000,  0.0000749100000000 ]  - [  -0.0023875700000000, -0.0012920000000000, -0.0000316200000000 ]  - [   0.0031949400000000, -0.0019402200000000, -0.0000430700000000 ]  - [   0.0078448700000000,  0.0181366300000000,  0.0004121500000000 ]  - [  -0.0011488100000000,  0.0130147000000000,  0.0004709800000000 ]  - [   0.0026623500000000, -0.0022544300000000,  0.0000672700000000 ]  - [   0.0004790400000000,  0.0022445800000000, -0.0022948400000000 ]  - [   0.0009070700000000, -0.0019560900000000,  0.0019345900000000 ]  - [   0.0013790100000000, -0.0002293900000000, -0.0001478300000000 ]  - [  -0.0034075500000000,  0.0008976000000000, -0.0002681400000000 ]  - [   0.0050243200000000, -0.0049452400000000, -0.0162917100000000 ]  - [   0.0028911300000000,  0.0006419800000000,  0.0014323300000000 ]  - [  -0.0001765400000000, -0.0010327100000000,  0.0005513300000000 ]  - [   0.0001912600000000,  0.0007667300000000, -0.0004499000000000 ]  - [  -0.0065315700000000, -0.0018236500000000,  0.0018791900000000 ]  - [   0.0016630600000000,  0.0000866100000000, -0.0001447700000000 ]  - [   0.0007034300000000, -0.0019066700000000, -0.0013363900000000 ]  - [   0.0007947300000000,  0.0015873400000000,  0.0009686600000000 ]  - [   0.0010403600000000,  0.0004553000000000,  0.0018731600000000 ]  - [   0.0008314300000000, -0.0004430700000000, -0.0015456000000000 ]  - [   0.0003465700000000,  0.0000299800000000,  0.0000460300000000 ]  - [  -0.0004281600000000,  0.0002890000000000, -0.0004418000000000 ]  - [  -0.0018887800000000,  0.0000336400000000,  0.0000619000000000 ]  - [   0.0009193900000000, -0.0000877700000000, -0.0001064500000000 ]  - [   0.0000660800000000, -0.0004361000000000,  0.0006021600000000 ]  - [   0.0000701100000000,  0.0005508000000000, -0.0004880900000000 ]  - [  -0.0011182300000000, -0.0006845700000000,  0.0007659500000000 ]  - [   0.0007979700000000,  0.0001243900000000, -0.0005017700000000 ]  - [  -0.0001551600000000, -0.0004253300000000, -0.0000456900000000 ]  - [   0.0001677200000000,  0.0005820700000000,  0.0000143400000000 ]  - [   0.0006754200000000, -0.0014603800000000,  0.0029153000000000 ]  - [   0.0018835100000000,  0.0014409700000000, -0.0027174300000000 ]  - [  -0.0015998300000000, -0.0005103800000000,  0.0000402000000000 ]  - [   0.0006689500000000,  0.0001956300000000,  0.0003561000000000 ]  - [   0.0025197800000000,  0.0005245600000000,  0.0016275000000000 ]  - [   0.0008638300000000, -0.0073753600000000, -0.0147351400000000 ]  - [   0.0003529000000000,  0.0008462100000000, -0.0001301100000000 ]  - [  -0.0003619200000000, -0.0012370000000000,  0.0014784200000000 ]  - [   0.0016564900000000, -0.0000970500000000,  0.0001460900000000 ]  - [  -0.0065534700000000,  0.0031584000000000, -0.0034817400000000 ]  - [   0.0006941300000000,  0.0018511200000000,  0.0005350800000000 ]  - [   0.0007905000000000, -0.0015220500000000, -0.0003890300000000 ]  - [   0.0008334300000000, -0.0009206200000000, -0.0020352500000000 ]  - [   0.0010476200000000,  0.0011925000000000,  0.0024219500000000 ]  - [  -0.0004203400000000, -0.0002038600000000,  0.0003766700000000 ]  - [   0.0003541800000000, -0.0000372300000000, -0.0000751300000000 ]  - [   0.0011903100000000,  0.0000168600000000, -0.0000745600000000 ]  - [  -0.0021126700000000,  0.0001133500000000,  0.0000701200000000 ]  - [   0.0000253100000000,  0.0005376100000000, -0.0004281200000000 ]  - [   0.0000284700000000, -0.0005619100000000,  0.0003285700000000 ]  - [   0.0004190000000000,  0.0002231000000000, -0.0005917500000000 ]  - [  -0.0003417800000000, -0.0009264200000000,  0.0012168800000000 ]  - [   0.0003895900000000,  0.0003841600000000, -0.0000427500000000 ]  - [  -0.0004333800000000, -0.0002700500000000, -0.0000536800000000 ]  - [  -0.0005841900000000, -0.0000505100000000, -0.0000097800000000 ]  - [   0.0005049000000000,  0.0000287000000000,  0.0000260000000000 ]  - [  -0.0000331800000000, -0.0002378300000000,  0.0000770700000000 ]  - [   0.0000022500000000,  0.0003186800000000, -0.0000976500000000 ]  - [   0.0004519800000000, -0.0001530100000000, -0.0001065900000000 ]  - [  -0.0003898100000000,  0.0002161700000000, -0.0000990100000000 ]  - [  -0.0002223500000000,  0.0002650600000000, -0.0000942200000000 ]  - [   0.0002652500000000, -0.0002609500000000, -0.0000763000000000 ]  - [  -0.0001306600000000, -0.0000644900000000, -0.0000246700000000 ]  - [   0.0001562300000000, -0.0000475300000000,  0.0000561800000000 ]  - [   0.0000002400000000, -0.0001097300000000,  0.0000105000000000 ]  - [  -0.0000000600000000,  0.0001099900000000, -0.0000452100000000 ]  - [   0.0310326500000000,  0.0078073300000000, -0.0101205600000000 ]  - [  -0.0064535500000000,  0.0025712400000000, -0.0041368300000000 ]  - [  -0.0009415500000000,  0.0018358900000000,  0.0005419700000000 ]  - [   0.0019037100000000, -0.0044677900000000, -0.0022546300000000 ]  - [   0.0022888200000000,  0.0034054000000000,  0.0023483200000000 ]  - [  -0.0015770000000000, -0.0010337700000000, -0.0004925000000000 ]  - [   0.0005324700000000,  0.0010585000000000, -0.0006955100000000 ]  - [  -0.0010730900000000, -0.0006245900000000,  0.0007004900000000 ]  - [   0.0024676500000000,  0.0005945500000000, -0.0008261100000000 ]  - [  -0.0014157500000000, -0.0007190600000000,  0.0006588100000000 ]  - [   0.0007783900000000,  0.0033826100000000,  0.0019313900000000 ]  - [  -0.0010778800000000, -0.0007960000000000, -0.0006638000000000 ]  - [  -0.0060097400000000,  0.0028979300000000, -0.0038177600000000 ]  - [   0.0290148100000000,  0.0047671600000000, -0.0074267100000000 ]  - [   0.0003014000000000, -0.0027854100000000, -0.0016516700000000 ]  - [  -0.0006945900000000,  0.0017286600000000, -0.0000089600000000 ]  - [  -0.0007586800000000, -0.0000926800000000,  0.0004477800000000 ]  - [   0.0008562500000000, -0.0000213500000000, -0.0007287500000000 ]  - [   0.0002121900000000, -0.0002522800000000, -0.0000254200000000 ]  - [  -0.0001308500000000,  0.0002670100000000,  0.0000283600000000 ]  - [   0.0007965900000000, -0.0000250300000000, -0.0005200500000000 ]  - [  -0.0007757500000000,  0.0000224200000000,  0.0003198900000000 ]  - [  -0.0002257400000000,  0.0003199900000000, -0.0000216400000000 ]  - [   0.0001206700000000, -0.0004054700000000,  0.0000895300000000 ]  - [   0.0018408900000000, -0.0014992200000000,  0.0016802200000000 ]  - [  -0.0014703800000000,  0.0004980500000000, -0.0009660100000000 ]  - [  -0.0006252400000000,  0.0009690800000000,  0.0002236200000000 ]  - [   0.0005765900000000, -0.0010746100000000, -0.0003118500000000 ]  - [   0.0085238700000000, -0.0016941600000000, -0.0062098100000000 ]  - [  -0.0049776300000000,  0.0012750400000000,  0.0030722500000000 ]  - [  -0.0009639300000000,  0.0015469000000000, -0.0008698200000000 ]  - [   0.0007204200000000, -0.0030908000000000,  0.0014507700000000 ]  - [   0.0135355400000000, -0.0003127600000000, -0.0017981300000000 ]  - [  -0.0064431100000000, -0.0028094400000000,  0.0001105400000000 ]  - [   0.0032267600000000,  0.0129993500000000, -0.0005919800000000 ]  - [  -0.0042708400000000, -0.0050923100000000,  0.0001460700000000 ]  - [   0.0007368000000000,  0.0003023500000000,  0.0001200300000000 ]  - [  -0.0007541700000000, -0.0003176900000000, -0.0002097300000000 ]  - [   0.0004518500000000,  0.0004465700000000, -0.0001161300000000 ]  - [  -0.0004872000000000, -0.0003951000000000, -0.0001021800000000 ]  - [  -0.0013510700000000,  0.0003754000000000, -0.0009083900000000 ]  - [   0.0009729100000000, -0.0010040100000000,  0.0024160400000000 ]  - [   0.0003590100000000, -0.0007232700000000, -0.0000950500000000 ]  - [  -0.0002513100000000,  0.0006250000000000,  0.0000601900000000 ]  - [  -0.0062488700000000,  0.0010157700000000,  0.0034518000000000 ]  - [   0.0053950100000000, -0.0020496000000000, -0.0092046000000000 ]  - [   0.0005874200000000, -0.0017654200000000,  0.0014122900000000 ]  - [  -0.0004445000000000,  0.0017107700000000,  0.0002318400000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.1454589200000000,  0.0336664500000000, -0.0587392500000000 ]  - [  -0.0077465300000000, -0.0000539800000000,  0.0000891300000000 ]  - [  -0.0020276200000000,  0.0046071800000000, -0.0002002500000000 ]  - [  -0.0010166100000000, -0.0039379000000000,  0.0002195300000000 ]  - [  -0.0291099100000000, -0.0044963200000000, -0.0004173800000000 ]  - [  -0.0296454900000000,  0.0058596200000000, -0.0012748100000000 ]  - [   0.0000732100000000, -0.0006664100000000, -0.0000749500000000 ]  - [   0.0023944100000000,  0.0013255600000000,  0.0000352000000000 ]  - [  -0.0032325400000000,  0.0019140300000000,  0.0000425000000000 ]  - [  -0.0079038100000000, -0.0182917300000000, -0.0004087700000000 ]  - [   0.0010425300000000, -0.0130547900000000, -0.0004836800000000 ]  - [  -0.0027049400000000,  0.0022759400000000, -0.0000676600000000 ]  - [  -0.0005221800000000, -0.0022068800000000,  0.0022562100000000 ]  - [  -0.0009237400000000,  0.0020003500000000, -0.0019775600000000 ]  - [  -0.0014084600000000,  0.0002568300000000,  0.0001149000000000 ]  - [   0.0033847800000000, -0.0008617000000000,  0.0002398700000000 ]  - [  -0.0050332500000000,  0.0049378700000000,  0.0161863200000000 ]  - [  -0.0028503700000000, -0.0006394700000000, -0.0014796900000000 ]  - [   0.0002250800000000,  0.0010318000000000, -0.0005855400000000 ]  - [  -0.0001510900000000, -0.0007542500000000,  0.0004169100000000 ]  - [   0.0065806700000000,  0.0016710600000000, -0.0017405800000000 ]  - [  -0.0016787600000000, -0.0001239200000000,  0.0001058600000000 ]  - [  -0.0007192700000000,  0.0018680900000000,  0.0013042600000000 ]  - [  -0.0008087300000000, -0.0016343000000000, -0.0010000000000000 ]  - [  -0.0010302500000000, -0.0004973600000000, -0.0018993900000000 ]  - [  -0.0008108900000000,  0.0003998000000000,  0.0015146500000000 ]  - [  -0.0003338400000000, -0.0000736700000000, -0.0000729800000000 ]  - [   0.0004372900000000, -0.0003156500000000,  0.0003955600000000 ]  - [   0.0019137100000000,  0.0000000600000000, -0.0000858800000000 ]  - [  -0.0008917900000000,  0.0001244900000000,  0.0000837400000000 ]  - 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