# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0d3e6beb-f59b-4dbc-b46e-7f5e3a22fe26/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 La2MgGeO6 / R-3 (148) / materials id 11585](https://mdr.nims.go.jp/datasets/c256403d-034a-4095-b794-8c869a98b979)

## 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-3"  number: 148  Hall_symbol: "-R 3"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:  - [     2.756710793333336,     1.591587783333332,     4.419138086666662 ] # a  - [    -2.756710846666664,     1.591587693333332,     4.419138086666662 ] # b  - [     0.000000053333336,    -3.183175476666668,     4.419138086666662 ] # c  points:  - symbol: O  # 1    coordinates: [  0.262715630000000,  0.803637550000001,  0.677956720000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.803637550000000,  0.677956720000001,  0.262715630000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.677956720000000,  0.262715630000001,  0.803637550000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.322043290000000,  0.737284380000000,  0.196362450000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.196362450000000,  0.322043290000000,  0.737284380000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.737284380000000,  0.196362450000000,  0.322043290000000 ]    mass: 15.999400  - symbol: Mg # 7    coordinates: [  0.000000000000000,  0.000000010000002,  0.000000000000000 ]    mass: 24.305000  - symbol: Ge # 8    coordinates: [  0.500000000000000,  0.500000010000001,  0.500000000000000 ]    mass: 72.640000  - symbol: La # 9    coordinates: [  0.749164650000000,  0.749164660000001,  0.749164650000000 ]    mass: 138.905470  - symbol: La # 10    coordinates: [  0.250835340000000,  0.250835350000003,  0.250835340000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.181375569631828,     0.104717237692392,     0.075429490275278 ] # a*  - [    -0.181375573050595,     0.104717231614585,     0.075429490275278 ] # b*  - [     0.000000003418767,    -0.209434469306977,     0.075429490275278 ] # c*unit_cell:  lattice:  - [     5.513421640000000,     0.000000090000000,    -0.000000000000000 ] # a  - [    -2.756710900000000,     4.774763170000000,    -0.000000000000000 ] # b  - [    -0.000000000000000,    -0.000000000000000,    13.257414259999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.014612330000000,  0.570146580000000,  0.248103300000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.555534250000000,  0.985387670000000,  0.248103300000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.429853420000000,  0.444465750000000,  0.248103300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.236813250000000,  0.888867590000000,  0.085230040000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.111132410000000,  0.347945660000000,  0.085230040000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.652054340000000,  0.763186750000000,  0.085230040000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.681278990000000,  0.903479920000000,  0.581436630000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.222200920000000,  0.318721010000000,  0.581436630000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.096520080000000,  0.777799080000000,  0.581436630000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 10    coordinates: [  0.903479920000000,  0.222200920000000,  0.418563370000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 11    coordinates: [  0.777799080000000,  0.681278990000000,  0.418563370000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 12    coordinates: [  0.318721010000000,  0.096520080000000,  0.418563370000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.347945660000000,  0.236813250000000,  0.914769960000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.888867590000000,  0.652054340000000,  0.914769960000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.763186750000000,  0.111132410000000,  0.914769960000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.570146580000000,  0.555534250000000,  0.751896700000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.444465750000000,  0.014612330000000,  0.751896700000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.985387670000000,  0.429853420000000,  0.751896700000000 ]    mass: 15.999400    reduced_to: 6  - symbol: Mg # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 24.305000    reduced_to: 19  - symbol: Mg # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 19  - symbol: Mg # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 24.305000    reduced_to: 19  - symbol: Ge # 22    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 72.640000    reduced_to: 22  - symbol: Ge # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 22  - symbol: Ge # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 72.640000    reduced_to: 22  - symbol: La # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.415831320000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.917502010000000 ]    mass: 138.905470    reduced_to: 26  - symbol: La # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.749164650000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.250835350000000 ]    mass: 138.905470    reduced_to: 26  - symbol: La # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.082497990000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.584168680000000 ]    mass: 138.905470    reduced_to: 26supercell:  lattice:  - [    11.026843280000000,     0.000000180000000,     0.000000000000000 ] # a  - [    -5.513421800000000,     9.549526340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.257414259999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.007306165000000,  0.285073290000000,  0.248103300000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.507306165000000,  0.285073290000000,  0.248103300000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.007306165000000,  0.785073290000000,  0.248103300000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.507306165000000,  0.785073290000000,  0.248103300000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.277767125000000,  0.492693835000000,  0.248103300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.777767125000000,  0.492693835000000,  0.248103300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.277767125000000,  0.992693835000000,  0.248103300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.777767125000000,  0.992693835000000,  0.248103300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.214926710000000,  0.222232875000000,  0.248103300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.714926710000000,  0.222232875000000,  0.248103300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.214926710000000,  0.722232875000000,  0.248103300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.714926710000000,  0.722232875000000,  0.248103300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.118406625000000,  0.444433795000000,  0.085230040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.618406625000000,  0.444433795000000,  0.085230040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.118406625000000,  0.944433795000000,  0.085230040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.618406625000000,  0.944433795000000,  0.085230040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.055566205000000,  0.173972830000000,  0.085230040000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.555566205000000,  0.173972830000000,  0.085230040000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.055566205000000,  0.673972830000000,  0.085230040000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.555566205000000,  0.673972830000000,  0.085230040000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.326027170000000,  0.381593375000000,  0.085230040000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.826027170000000,  0.381593375000000,  0.085230040000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.326027170000000,  0.881593375000000,  0.085230040000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.826027170000000,  0.881593375000000,  0.085230040000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.340639495000000,  0.451739960000000,  0.581436630000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.840639495000000,  0.451739960000000,  0.581436630000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.340639495000000,  0.951739960000000,  0.581436630000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.840639495000000,  0.951739960000000,  0.581436630000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 29    coordinates: [  0.111100460000000,  0.159360505000000,  0.581436630000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.611100460000000,  0.159360505000000,  0.581436630000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.111100460000000,  0.659360505000000,  0.581436630000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 32    coordinates: [  0.611100460000000,  0.659360505000000,  0.581436630000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 33    coordinates: [  0.048260040000000,  0.388899540000000,  0.581436630000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.548260040000000,  0.388899540000000,  0.581436630000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.048260040000000,  0.888899540000000,  0.581436630000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 36    coordinates: [  0.548260040000000,  0.888899540000000,  0.581436630000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 37    coordinates: [  0.451739960000000,  0.111100460000000,  0.418563370000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.951739960000000,  0.111100460000000,  0.418563370000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.451739960000000,  0.611100460000000,  0.418563370000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 40    coordinates: [  0.951739960000000,  0.611100460000000,  0.418563370000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 41    coordinates: [  0.388899540000000,  0.340639495000000,  0.418563370000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.888899540000000,  0.340639495000000,  0.418563370000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.388899540000000,  0.840639495000000,  0.418563370000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 44    coordinates: [  0.888899540000000,  0.840639495000000,  0.418563370000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 45    coordinates: [  0.159360505000000,  0.048260040000000,  0.418563370000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.659360505000000,  0.048260040000000,  0.418563370000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.159360505000000,  0.548260040000000,  0.418563370000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 48    coordinates: [  0.659360505000000,  0.548260040000000,  0.418563370000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 49    coordinates: [  0.173972830000000,  0.118406625000000,  0.914769960000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.673972830000000,  0.118406625000000,  0.914769960000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 51    coordinates: [  0.173972830000000,  0.618406625000000,  0.914769960000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 52    coordinates: [  0.673972830000000,  0.618406625000000,  0.914769960000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 53    coordinates: [  0.444433795000000,  0.326027170000000,  0.914769960000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.944433795000000,  0.326027170000000,  0.914769960000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 55    coordinates: [  0.444433795000000,  0.826027170000000,  0.914769960000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 56    coordinates: [  0.944433795000000,  0.826027170000000,  0.914769960000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 57    coordinates: [  0.381593375000000,  0.055566205000000,  0.914769960000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.881593375000000,  0.055566205000000,  0.914769960000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 59    coordinates: [  0.381593375000000,  0.555566205000000,  0.914769960000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 60    coordinates: [  0.881593375000000,  0.555566205000000,  0.914769960000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 61    coordinates: [  0.285073290000000,  0.277767125000000,  0.751896700000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.785073290000000,  0.277767125000000,  0.751896700000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 63    coordinates: [  0.285073290000000,  0.777767125000000,  0.751896700000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 64    coordinates: [  0.785073290000000,  0.777767125000000,  0.751896700000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 65    coordinates: [  0.222232875000000,  0.007306165000000,  0.751896700000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.722232875000000,  0.007306165000000,  0.751896700000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 67    coordinates: [  0.222232875000000,  0.507306165000000,  0.751896700000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 68    coordinates: [  0.722232875000000,  0.507306165000000,  0.751896700000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 69    coordinates: [  0.492693835000000,  0.214926710000000,  0.751896700000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.992693835000000,  0.214926710000000,  0.751896700000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 71    coordinates: [  0.492693835000000,  0.714926710000000,  0.751896700000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 72    coordinates: [  0.992693835000000,  0.714926710000000,  0.751896700000000 ]    mass: 15.999400    reduced_to: 21  - symbol: Mg # 73    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 74    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 75    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 76    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 81    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 82    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 83    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 84    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Ge # 85    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 86    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 87    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 88    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 89    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 90    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 91    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 92    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 93    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 94    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 95    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 96    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 72.640000    reduced_to: 85  - symbol: La # 97    coordinates: [  0.166666665000000,  0.333333335000000,  0.415831320000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 98    coordinates: [  0.666666665000000,  0.333333335000000,  0.415831320000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 99    coordinates: [  0.166666665000000,  0.833333335000000,  0.415831320000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 100    coordinates: [  0.666666665000000,  0.833333335000000,  0.415831320000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 101    coordinates: [  0.166666665000000,  0.333333335000000,  0.917502010000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 102    coordinates: [  0.666666665000000,  0.333333335000000,  0.917502010000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 103    coordinates: [  0.166666665000000,  0.833333335000000,  0.917502010000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 104    coordinates: [  0.666666665000000,  0.833333335000000,  0.917502010000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 105    coordinates: [  0.000000000000000,  0.000000000000000,  0.749164650000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 106    coordinates: [  0.500000000000000,  0.000000000000000,  0.749164650000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 107    coordinates: [  0.000000000000000,  0.500000000000000,  0.749164650000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 108    coordinates: [  0.500000000000000,  0.500000000000000,  0.749164650000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.250835350000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 110    coordinates: [  0.500000000000000,  0.000000000000000,  0.250835350000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 111    coordinates: [  0.000000000000000,  0.500000000000000,  0.250835350000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 112    coordinates: [  0.500000000000000,  0.500000000000000,  0.250835350000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 113    coordinates: [  0.333333335000000,  0.166666665000000,  0.082497990000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 114    coordinates: [  0.833333335000000,  0.166666665000000,  0.082497990000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 115    coordinates: [  0.333333335000000,  0.666666665000000,  0.082497990000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 116    coordinates: [  0.833333335000000,  0.666666665000000,  0.082497990000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 117    coordinates: [  0.333333335000000,  0.166666665000000,  0.584168680000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 118    coordinates: [  0.833333335000000,  0.166666665000000,  0.584168680000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 119    coordinates: [  0.333333335000000,  0.666666665000000,  0.584168680000000 ]    mass: 138.905470    reduced_to: 101  - symbol: La # 120    coordinates: [  0.833333335000000,  0.666666665000000,  0.584168680000000 ]    mass: 138.905470    reduced_to: 101born_effective_charge:- # 1 (O)  - [ -2.571804990000000,  0.122007370000000,  0.098051860000000 ]  - [  0.191297130000000, -2.393246270000000, -0.024381750000000 ]  - [  0.113465390000000, -0.051816410000000, -2.289215890000000 ]- # 2 (O)  - [ -2.573550778119190, -0.190289199796423, -0.070141144982740 ]  - [ -0.120999438099324, -2.391500481880810, -0.072724526426484 ]  - [ -0.101607022228525, -0.072355705438202, -2.289215890000000 ]- # 3 (O)  - [ -2.302221121836018, -0.035652811879722, -0.027910715017260 ]  - [  0.033636949210161, -2.662830138163982,  0.097106276426485 ]  - [ -0.011858367771475,  0.124172115438202, -2.289215890000000 ]- # 4 (O)  - [ -2.302221121836018, -0.035652811879722, -0.027910715017260 ]  - [  0.033636949210161, -2.662830138163982,  0.097106276426485 ]  - [ -0.011858367771475,  0.124172115438202, -2.289215890000000 ]- # 5 (O)  - [ -2.573550778119190, -0.190289199796423, -0.070141144982740 ]  - [ -0.120999438099324, -2.391500481880810, -0.072724526426484 ]  - [ -0.101607022228525, -0.072355705438202, -2.289215890000000 ]- # 6 (O)  - [ -2.571804990000000,  0.122007370000000,  0.098051860000000 ]  - [  0.191297130000000, -2.393246270000000, -0.024381750000000 ]  - [  0.113465390000000, -0.051816410000000, -2.289215890000000 ]- # 7 (Mg)  - [  2.189296400000000, -0.034104370000000, -0.000000000000000 ]  - [  0.034104370000000,  2.189296400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.065659220000000 ]- # 8 (Ge)  - [  3.766423350000000,  0.402821460000000,  0.000000000000000 ]  - [ -0.402821470000000,  3.766423340000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  3.669539220000000 ]- # 9 (La)  - [  4.469717010000000, -0.080423900000000, -0.000000000000000 ]  - [  0.080423900000000,  4.469717020000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.000048440000000 ]- # 10 (La)  - [  4.469717010000000, -0.080423900000000, -0.000000000000000 ]  - [  0.080423900000000,  4.469717020000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.000048440000000 ]dielectric_constant:  - [  4.792324910000000, -0.000919260000000,  0.000000000000000 ]  - [  0.000919270000000,  4.792324910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.581786620000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000001632380,  0.0000000000000000 ]  forces:  - [  -0.1366173900000000, -0.0218201200000000,  0.0629097400000000 ]  - [   0.0060342800000000, -0.0001666500000000, -0.0002912500000000 ]  - [   0.0017181000000000, -0.0036860400000000,  0.0001355000000000 ]  - [   0.0004469900000000,  0.0030324100000000, -0.0001301400000000 ]  - [   0.0120913000000000,  0.0184298500000000,  0.0001116600000000 ]  - [   0.0050789100000000, -0.0010820600000000,  0.0002572500000000 ]  - [   0.0025406000000000, -0.0023800100000000,  0.0001963400000000 ]  - [  -0.0018106000000000,  0.0068382400000000,  0.0005443300000000 ]  - [   0.0276627200000000, -0.0095459600000000, -0.0000673900000000 ]  - [   0.0166019200000000,  0.0038570500000000,  0.0006852500000000 ]  - [  -0.0036096200000000, -0.0039208700000000,  0.0004291100000000 ]  - [   0.0004332500000000,  0.0011608900000000,  0.0000401100000000 ]  - [  -0.0075405700000000,  0.0041957800000000, -0.0039672600000000 ]  - [   0.0019436700000000, -0.0001412200000000,  0.0002991800000000 ]  - [   0.0007998800000000, -0.0017609700000000, -0.0001001400000000 ]  - [   0.0004902700000000,  0.0021822700000000,  0.0001986900000000 ]  - [  -0.0014981100000000, -0.0077467500000000, -0.0141561800000000 ]  - [   0.0026461700000000,  0.0006924700000000,  0.0013726500000000 ]  - [  -0.0001638300000000, -0.0018063900000000,  0.0019275200000000 ]  - [   0.0004699000000000,  0.0009938200000000, -0.0001743100000000 ]  - [   0.0026411300000000,  0.0010971600000000, -0.0035152000000000 ]  - [   0.0020143500000000, -0.0007197600000000,  0.0034967700000000 ]  - [   0.0002382400000000,  0.0000350100000000,  0.0005627500000000 ]  - [  -0.0010421800000000, -0.0006050200000000,  0.0001644600000000 ]  - [   0.0006889600000000,  0.0011767400000000,  0.0017207300000000 ]  - [   0.0008511000000000, -0.0009529000000000, -0.0021263500000000 ]  - [   0.0003510200000000, -0.0000925200000000, -0.0002438000000000 ]  - [  -0.0004510800000000, -0.0001190700000000,  0.0003240400000000 ]  - [  -0.0000990200000000, -0.0009300900000000,  0.0009399600000000 ]  - [   0.0003197300000000,  0.0003030000000000, -0.0005684300000000 ]  - [  -0.0005742400000000, -0.0002433100000000, -0.0002909500000000 ]  - [   0.0005650100000000,  0.0003062800000000,  0.0000215700000000 ]  - [  -0.0019757400000000,  0.0002045400000000, -0.0004270100000000 ]  - [   0.0010910500000000, -0.0000007300000000,  0.0000698600000000 ]  - [   0.0000396100000000, -0.0007053800000000,  0.0002175700000000 ]  - [  -0.0000390100000000,  0.0004982700000000, -0.0004382800000000 ]  - [   0.0013565300000000,  0.0002560500000000, -0.0001358100000000 ]  - [  -0.0042224800000000, -0.0017178400000000,  0.0013554200000000 ]  - [   0.0007693700000000,  0.0013794800000000,  0.0011997700000000 ]  - [   0.0006465000000000, -0.0021215800000000, -0.0021126400000000 ]  - [   0.0027300900000000,  0.0009176900000000,  0.0015572900000000 ]  - [   0.0049035400000000, -0.0034809900000000, -0.0122843400000000 ]  - [   0.0000434600000000,  0.0004969900000000, -0.0003943600000000 ]  - [  -0.0001154500000000, -0.0008608000000000,  0.0005016400000000 ]  - [   0.0004839600000000, -0.0018791900000000,  0.0017443100000000 ]  - [   0.0005333100000000,  0.0017164100000000, -0.0013731400000000 ]  - [  -0.0043239700000000,  0.0010802600000000, -0.0007002300000000 ]  - 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[  -0.0005837100000000, -0.0004750900000000, -0.0004341100000000 ]  - [   0.0022275400000000,  0.0004939300000000, -0.0008524600000000 ]  - [  -0.0010495000000000, -0.0004831800000000,  0.0004456700000000 ]  - [  -0.0046379500000000,  0.0014274900000000, -0.0031668100000000 ]  - [   0.0173725500000000,  0.0063856500000000, -0.0079695300000000 ]  - [   0.0021922100000000, -0.0033081200000000, -0.0019249800000000 ]  - [  -0.0011767900000000,  0.0014024200000000,  0.0003300100000000 ]  - [   0.0480810500000000,  0.0077125100000000, -0.0168944500000000 ]  - [  -0.0071664800000000,  0.0014859800000000, -0.0035214300000000 ]  - [  -0.0010398500000000,  0.0031623300000000, -0.0007842600000000 ]  - [   0.0001598600000000, -0.0027762400000000, -0.0012869000000000 ]  - [   0.0005049400000000,  0.0012975300000000, -0.0007851600000000 ]  - [  -0.0009608500000000, -0.0005880100000000,  0.0007949300000000 ]  - [   0.0031714200000000,  0.0036444200000000,  0.0034071400000000 ]  - [  -0.0020058200000000, -0.0013043500000000, -0.0008112000000000 ]  - [  -0.0009415800000000,  0.0000164700000000,  0.0006443400000000 ]  - [   0.0010141000000000, -0.0000724000000000, -0.0003110400000000 ]  - [   0.0000901800000000, -0.0004872100000000,  0.0005023300000000 ]  - [  -0.0003091000000000,  0.0004044000000000,  0.0000728300000000 ]  - [   0.0065139800000000, -0.0014364000000000, -0.0074372400000000 ]  - [  -0.0056287500000000,  0.0003703500000000,  0.0019226300000000 ]  - [  -0.0003960800000000,  0.0021848200000000, -0.0000629700000000 ]  - [   0.0003878300000000, -0.0015270300000000,  0.0001451400000000 ]  - [   0.0006423200000000, -0.0009587600000000,  0.0027238300000000 ]  - [  -0.0014150700000000,  0.0001776600000000, -0.0012833200000000 ]  - [   0.0000532500000000,  0.0005755400000000, -0.0002530400000000 ]  - [   0.0001347700000000, -0.0005586300000000, -0.0002000300000000 ]  - [   0.0004005900000000,  0.0004105400000000,  0.0004475000000000 ]  - [  -0.0004262000000000, -0.0003676500000000,  0.0005982400000000 ]  - [   0.0006946600000000,  0.0002740200000000,  0.0009332600000000 ]  - [  -0.0006741800000000, -0.0002709200000000,  0.0003546700000000 ]  - [   0.0036721900000000,  0.0117122000000000, -0.0011498600000000 ]  - [  -0.0027377600000000, -0.0038054200000000, -0.0004102800000000 ]  - [   0.0136773900000000, -0.0010579900000000, -0.0013232400000000 ]  - [  -0.0081623300000000, -0.0021691700000000, -0.0004871300000000 ]  - [  -0.0050382500000000,  0.0014434000000000,  0.0033239000000000 ]  - [   0.0063183500000000, -0.0047543700000000, -0.0087491000000000 ]  - [   0.0007565100000000, -0.0038648300000000,  0.0015889500000000 ]  - [  -0.0013162700000000,  0.0016834100000000, -0.0008743400000000 ]  - [  -0.0012608100000000,  0.0005106500000000, -0.0001248500000000 ]  - [   0.0014984900000000, -0.0013653100000000,  0.0019220700000000 ]  - [   0.0008474200000000, -0.0008711300000000,  0.0004743000000000 ]  - [  -0.0009548400000000,  0.0010094600000000,  0.0008986600000000 ]- atom:    1  displacement:    [  -0.0100000000000000, -0.0000000001632380,  0.0000000000000000 ]  forces:  - [   0.1341038300000000,  0.0210923000000000, -0.0613517400000000 ]  - [  -0.0060366800000000,  0.0001764300000000,  0.0003109200000000 ]  - [  -0.0017246100000000,  0.0036905900000000, -0.0001174900000000 ]  - [  -0.0004348000000000, -0.0030219600000000,  0.0001445100000000 ]  - [  -0.0119938600000000, -0.0181781900000000, -0.0000722000000000 ]  - [  -0.0050946400000000,  0.0011026600000000, -0.0002401000000000 ]  - [  -0.0025408000000000,  0.0023541900000000, -0.0001805300000000 ]  - [   0.0018394400000000, -0.0067958700000000, -0.0005146900000000 ]  - [  -0.0271021300000000,  0.0093513300000000,  0.0000925400000000 ]  - [  -0.0168395000000000, -0.0039230800000000, -0.0006678000000000 ]  - [   0.0036219900000000,  0.0039448600000000, -0.0004297500000000 ]  - [  -0.0004498400000000, -0.0011451600000000, -0.0000355600000000 ]  - [   0.0074867000000000, -0.0043050200000000,  0.0041316900000000 ]  - [  -0.0019276000000000,  0.0001255900000000, -0.0002305100000000 ]  - [  -0.0007885600000000,  0.0017387200000000,  0.0001693800000000 ]  - [  -0.0004687700000000, -0.0022085200000000, -0.0001256400000000 ]  - [   0.0014436500000000,  0.0077359100000000,  0.0141716200000000 ]  - [  -0.0026362700000000, -0.0006730000000000, -0.0013204100000000 ]  - [   0.0001855600000000,  0.0018274000000000, -0.0018731200000000 ]  - [  -0.0004583500000000, -0.0009707400000000,  0.0002358400000000 ]  - [  -0.0026922500000000, -0.0010962500000000,  0.0035770700000000 ]  - [  -0.0020337800000000,  0.0007294600000000, -0.0034653800000000 ]  - [  -0.0002521400000000, -0.0000446400000000, -0.0005051200000000 ]  - [   0.0010242900000000,  0.0006102800000000, -0.0000990500000000 ]  - [  -0.0006822600000000, -0.0011783100000000, -0.0017767400000000 ]  - [  -0.0008484400000000,  0.0009496000000000,  0.0020699000000000 ]  - [  -0.0003442600000000,  0.0000894900000000,  0.0001832300000000 ]  - [   0.0004647700000000,  0.0001267100000000, -0.0004043700000000 ]  - [   0.0000716500000000,  0.0009091800000000, -0.0010111800000000 ]  - [  -0.0003311400000000, -0.0003131400000000,  0.0005083300000000 ]  - 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