# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/27e66c5c-200e-482b-9a17-6717eebd3fea/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 NdAlO3 / R-3c (167) / materials id 5899](https://mdr.nims.go.jp/datasets/692ff1ca-9244-447a-8c75-3dda5510aea4)

## 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:  - [     2.662368343333336,     1.537119079999999,     4.284877099999996 ] # a  - [    -2.662368346666664,     1.537119079999999,     4.284877099999996 ] # b  - [     0.000000003333336,    -3.074238160000001,     4.284877099999996 ] # c  points:  - symbol: O  # 1    coordinates: [  0.250000000000000,  0.697882150000001,  0.802117850000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.802117850000000,  0.250000000000001,  0.697882150000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.697882150000000,  0.802117850000001,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.750000000000000,  0.302117850000000,  0.197882140000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.302117850000000,  0.197882140000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.197882140000000,  0.750000000000000,  0.302117850000000 ]    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: Nd # 9    coordinates: [  0.250000000000000,  0.250000010000003,  0.250000000000000 ]    mass: 144.242000  - symbol: Nd # 10    coordinates: [  0.750000000000000,  0.750000010000001,  0.750000000000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.187802713677472,     0.108427947546960,     0.077792974116652 ] # a*  - [    -0.187802713677472,     0.108427947139699,     0.077792974116652 ] # b*  - [     0.000000000000000,    -0.216855894686658,     0.077792974116652 ] # c*unit_cell:  lattice:  - [     5.324736690000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.662368350000000,     4.611357240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.854631299999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.447882150000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.552117850000000,  0.552117850000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.447882150000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.666666670000000,  0.885451190000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.218784520000000,  0.333333330000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.114548810000000,  0.781215480000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.666666670000000,  0.781215480000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.218784520000000,  0.885451190000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.114548810000000,  0.333333330000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 10    coordinates: [  0.333333330000000,  0.218784520000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 11    coordinates: [  0.885451190000000,  0.666666670000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 12    coordinates: [  0.781215480000000,  0.114548810000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.333333330000000,  0.114548810000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.885451190000000,  0.218784520000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.781215480000000,  0.666666670000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.552117850000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.552117850000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.447882150000000,  0.447882150000000,  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: Nd # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 144.242000    reduced_to: 25  - symbol: Nd # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 144.242000    reduced_to: 26  - symbol: Nd # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 25  - symbol: Nd # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 26  - symbol: Nd # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 144.242000    reduced_to: 25  - symbol: Nd # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 144.242000    reduced_to: 26supercell:  lattice:  - [    10.649473380000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.324736700000000,     9.222714480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.854631299999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.223941075000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.223941075000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.723941075000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.723941075000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.276058925000000,  0.276058925000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.776058925000000,  0.276058925000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.276058925000000,  0.776058925000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.776058925000000,  0.776058925000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.223941075000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.723941075000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.223941075000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.723941075000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.333333335000000,  0.442725595000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.833333335000000,  0.442725595000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.333333335000000,  0.942725595000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.833333335000000,  0.942725595000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.109392260000000,  0.166666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.609392260000000,  0.166666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.109392260000000,  0.666666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.609392260000000,  0.666666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.057274405000000,  0.390607740000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.557274405000000,  0.390607740000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.057274405000000,  0.890607740000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.557274405000000,  0.890607740000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.333333335000000,  0.390607740000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.833333335000000,  0.390607740000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.333333335000000,  0.890607740000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.833333335000000,  0.890607740000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 29    coordinates: [  0.109392260000000,  0.442725595000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.609392260000000,  0.442725595000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.109392260000000,  0.942725595000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 32    coordinates: [  0.609392260000000,  0.942725595000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 33    coordinates: [  0.057274405000000,  0.166666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.557274405000000,  0.166666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.057274405000000,  0.666666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 36    coordinates: [  0.557274405000000,  0.666666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 37    coordinates: [  0.166666665000000,  0.109392260000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.666666665000000,  0.109392260000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.166666665000000,  0.609392260000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 40    coordinates: [  0.666666665000000,  0.609392260000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 41    coordinates: [  0.442725595000000,  0.333333335000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.942725595000000,  0.333333335000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.442725595000000,  0.833333335000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 44    coordinates: [  0.942725595000000,  0.833333335000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 45    coordinates: [  0.390607740000000,  0.057274405000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.890607740000000,  0.057274405000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.390607740000000,  0.557274405000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 48    coordinates: [  0.890607740000000,  0.557274405000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 49    coordinates: [  0.166666665000000,  0.057274405000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.666666665000000,  0.057274405000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 51    coordinates: [  0.166666665000000,  0.557274405000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 52    coordinates: [  0.666666665000000,  0.557274405000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 53    coordinates: [  0.442725595000000,  0.109392260000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.942725595000000,  0.109392260000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 55    coordinates: [  0.442725595000000,  0.609392260000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 56    coordinates: [  0.942725595000000,  0.609392260000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 57    coordinates: [  0.390607740000000,  0.333333335000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.890607740000000,  0.333333335000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 59    coordinates: [  0.390607740000000,  0.833333335000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 60    coordinates: [  0.890607740000000,  0.833333335000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.276058925000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.276058925000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 63    coordinates: [  0.000000000000000,  0.776058925000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.776058925000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 65    coordinates: [  0.276058925000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.776058925000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 67    coordinates: [  0.276058925000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 68    coordinates: [  0.776058925000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 69    coordinates: [  0.223941075000000,  0.223941075000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.723941075000000,  0.223941075000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 71    coordinates: [  0.223941075000000,  0.723941075000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 72    coordinates: [  0.723941075000000,  0.723941075000000,  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: Nd # 97    coordinates: [  0.166666665000000,  0.333333335000000,  0.916666670000000 ]    mass: 144.242000    reduced_to: 97  - symbol: Nd # 98    coordinates: [  0.666666665000000,  0.333333335000000,  0.916666670000000 ]    mass: 144.242000    reduced_to: 97  - symbol: Nd # 99    coordinates: [  0.166666665000000,  0.833333335000000,  0.916666670000000 ]    mass: 144.242000    reduced_to: 97  - symbol: Nd # 100    coordinates: [  0.666666665000000,  0.833333335000000,  0.916666670000000 ]    mass: 144.242000    reduced_to: 97  - symbol: Nd # 101    coordinates: [  0.166666665000000,  0.333333335000000,  0.416666670000000 ]    mass: 144.242000    reduced_to: 101  - symbol: Nd # 102    coordinates: [  0.666666665000000,  0.333333335000000,  0.416666670000000 ]    mass: 144.242000    reduced_to: 101  - symbol: Nd # 103    coordinates: [  0.166666665000000,  0.833333335000000,  0.416666670000000 ]    mass: 144.242000    reduced_to: 101  - symbol: Nd # 104    coordinates: [  0.666666665000000,  0.833333335000000,  0.416666670000000 ]    mass: 144.242000    reduced_to: 101  - symbol: Nd # 105    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 97  - symbol: Nd # 106    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 97  - symbol: Nd # 107    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 97  - symbol: Nd # 108    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 97  - symbol: Nd # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 101  - symbol: Nd # 110    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 101  - symbol: Nd # 111    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 101  - symbol: Nd # 112    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 101  - symbol: Nd # 113    coordinates: [  0.333333335000000,  0.166666665000000,  0.583333330000000 ]    mass: 144.242000    reduced_to: 97  - symbol: Nd # 114    coordinates: [  0.833333335000000,  0.166666665000000,  0.583333330000000 ]    mass: 144.242000    reduced_to: 97  - symbol: Nd # 115    coordinates: [  0.333333335000000,  0.666666665000000,  0.583333330000000 ]    mass: 144.242000    reduced_to: 97  - symbol: Nd # 116    coordinates: [  0.833333335000000,  0.666666665000000,  0.583333330000000 ]    mass: 144.242000    reduced_to: 97  - symbol: Nd # 117    coordinates: [  0.333333335000000,  0.166666665000000,  0.083333330000000 ]    mass: 144.242000    reduced_to: 101  - symbol: Nd # 118    coordinates: [  0.833333335000000,  0.166666665000000,  0.083333330000000 ]    mass: 144.242000    reduced_to: 101  - symbol: Nd # 119    coordinates: [  0.333333335000000,  0.666666665000000,  0.083333330000000 ]    mass: 144.242000    reduced_to: 101  - symbol: Nd # 120    coordinates: [  0.833333335000000,  0.666666665000000,  0.083333330000000 ]    mass: 144.242000    reduced_to: 101born_effective_charge:- # 1 (O)  - [ -2.400671770000000,  0.028361330000000,  0.019175750000000 ]  - [  0.028361330000000, -2.433420620000000,  0.011071120000000 ]  - [  0.018125440000000,  0.010464730000000, -2.298740530000000 ]- # 2 (O)  - [ -2.400671775234887, -0.028361332997724, -0.019175746146175 ]  - [ -0.028361333047002, -2.433420614765114,  0.011071126633437 ]  - [ -0.018125442044702,  0.010464726497779, -2.298740530000000 ]- # 3 (O)  - [ -2.449795039765114,  0.000000003087946, -0.000000003853825 ]  - [  0.000000002956780, -2.384297350234887, -0.022142246633437 ]  - [  0.000000002044702, -0.020929456497779, -2.298740530000000 ]- # 4 (O)  - [ -2.400671770000000,  0.028361330000000,  0.019175750000000 ]  - [  0.028361330000000, -2.433420620000000,  0.011071120000000 ]  - [  0.018125440000000,  0.010464730000000, -2.298740530000000 ]- # 5 (O)  - [ -2.449795039765114,  0.000000003087946, -0.000000003853825 ]  - [  0.000000002956780, -2.384297350234887, -0.022142246633437 ]  - [  0.000000002044702, -0.020929456497779, -2.298740530000000 ]- # 6 (O)  - [ -2.400671775234887, -0.028361332997724, -0.019175746146175 ]  - [ -0.028361333047002, -2.433420614765114,  0.011071126633437 ]  - [ -0.018125442044702,  0.010464726497779, -2.298740530000000 ]- # 7 (Al)  - [  2.967167820000000, -0.236815350000000, -0.000000000000000 ]  - [  0.236815350000000,  2.967167830000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.839260890000000 ]- # 8 (Al)  - [  2.967167827460699,  0.236815354398199, -0.000000000000000 ]  - [ -0.236815345601801,  2.967167822539301, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.839260890000000 ]- # 9 (Nd)  - [  4.283970760000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.283970760000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  4.056960710000000 ]- # 10 (Nd)  - [  4.283970760000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.283970760000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  4.056960710000000 ]dielectric_constant:  - [  4.630813820000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.630813830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.494284040000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1509673000000000, -0.0254452300000000,  0.0628672200000000 ]  - [   0.0071791400000000, -0.0000895000000000,  0.0000008000000000 ]  - [   0.0019073100000000, -0.0042260400000000,  0.0001940800000000 ]  - [   0.0005182700000000,  0.0037544200000000, -0.0001048500000000 ]  - [   0.0287502400000000,  0.0067116300000000,  0.0000826500000000 ]  - [   0.0282352100000000, -0.0075460100000000,  0.0011114400000000 ]  - [   0.0002812900000000,  0.0009223900000000,  0.0001557700000000 ]  - [  -0.0032060400000000, -0.0015569400000000, -0.0000208300000000 ]  - [   0.0033079500000000, -0.0022139300000000, -0.0000409800000000 ]  - [   0.0102497900000000,  0.0180307800000000,  0.0001731200000000 ]  - [  -0.0020962800000000,  0.0109655000000000,  0.0003067100000000 ]  - [   0.0028547700000000, -0.0024037200000000,  0.0001643800000000 ]  - [   0.0002493700000000,  0.0023479300000000, -0.0021834800000000 ]  - [   0.0008239500000000, -0.0019009100000000,  0.0017394800000000 ]  - [   0.0015088400000000, -0.0003145000000000, -0.0001695700000000 ]  - [  -0.0034682300000000,  0.0010689600000000,  0.0000354300000000 ]  - [   0.0063860700000000, -0.0047633300000000, -0.0173126700000000 ]  - [   0.0028339400000000,  0.0005971600000000,  0.0015249200000000 ]  - [  -0.0001275500000000, -0.0009905500000000,  0.0003744800000000 ]  - [   0.0001248900000000,  0.0007642000000000, -0.0005142400000000 ]  - [  -0.0061861600000000, -0.0026032600000000,  0.0034131200000000 ]  - [   0.0017465400000000,  0.0001756300000000, -0.0001985400000000 ]  - [   0.0005792300000000, -0.0019008100000000, -0.0013077800000000 ]  - [   0.0007858900000000,  0.0015109400000000,  0.0010872700000000 ]  - [   0.0010362600000000,  0.0003991000000000,  0.0017731000000000 ]  - [   0.0008842200000000, -0.0003816100000000, -0.0014398500000000 ]  - [   0.0003586200000000,  0.0000655900000000,  0.0000519700000000 ]  - [  -0.0005026000000000,  0.0004236100000000, -0.0005462000000000 ]  - [  -0.0018006400000000, -0.0000878600000000, -0.0001294200000000 ]  - [   0.0008944900000000, -0.0001397600000000, -0.0001231600000000 ]  - [   0.0000562500000000, -0.0004622600000000,  0.0007069600000000 ]  - [   0.0000602900000000,  0.0005450500000000, -0.0004870700000000 ]  - [  -0.0012277200000000, -0.0005808900000000,  0.0005548400000000 ]  - [   0.0008835800000000,  0.0000918600000000, -0.0004695000000000 ]  - [  -0.0001011500000000, -0.0004762500000000, -0.0000309200000000 ]  - [   0.0001826100000000,  0.0006424900000000,  0.0000236500000000 ]  - [   0.0010626100000000, -0.0015668400000000,  0.0034569300000000 ]  - [   0.0021824200000000,  0.0012264500000000, -0.0028100900000000 ]  - [  -0.0012353300000000, -0.0007294900000000,  0.0001660100000000 ]  - [   0.0005232500000000,  0.0002550900000000,  0.0004609700000000 ]  - [   0.0024795100000000,  0.0005304100000000,  0.0016485000000000 ]  - [   0.0007895400000000, -0.0080098600000000, -0.0147771400000000 ]  - [   0.0004015000000000,  0.0009248100000000, -0.0001599400000000 ]  - [  -0.0003671300000000, -0.0012366600000000,  0.0014995000000000 ]  - [   0.0017526900000000, -0.0001490400000000,  0.0001700300000000 ]  - [  -0.0061960600000000,  0.0040352700000000, -0.0047668000000000 ]  - [   0.0005816700000000,  0.0017897400000000,  0.0005353900000000 ]  - [   0.0007960700000000, -0.0015022800000000, -0.0002491500000000 ]  - [   0.0008722000000000, -0.0010690100000000, -0.0021313400000000 ]  - [   0.0010282500000000,  0.0014253300000000,  0.0024662500000000 ]  - [  -0.0005088400000000, -0.0002788400000000,  0.0005209700000000 ]  - [   0.0003535800000000, -0.0000220500000000, -0.0001485100000000 ]  - [   0.0012689400000000, -0.0000207500000000, -0.0000987900000000 ]  - [  -0.0021164600000000,  0.0000570500000000, -0.0001597300000000 ]  - [   0.0000206300000000,  0.0005402600000000, -0.0004568800000000 ]  - [   0.0000242500000000, -0.0005952800000000,  0.0002224400000000 ]  - [   0.0003860900000000,  0.0002762700000000, -0.0006863600000000 ]  - [  -0.0001401600000000, -0.0008537900000000,  0.0011022400000000 ]  - [   0.0004907400000000,  0.0003785300000000, -0.0000973600000000 ]  - [  -0.0004822900000000, -0.0002254100000000, -0.0000678000000000 ]  - [  -0.0005588900000000, -0.0000803500000000, -0.0000540300000000 ]  - [   0.0005242300000000,  0.0000252900000000,  0.0000164200000000 ]  - [  -0.0000431100000000, -0.0002514400000000,  0.0000589300000000 ]  - [   0.0000370500000000,  0.0003061000000000, -0.0000970300000000 ]  - [   0.0004731400000000, -0.0001374500000000, -0.0001291500000000 ]  - [  -0.0004791700000000,  0.0002058200000000, -0.0001230000000000 ]  - [  -0.0002252100000000,  0.0002938800000000, -0.0001259300000000 ]  - [   0.0002147000000000, -0.0002862900000000, -0.0000923000000000 ]  - [  -0.0001952000000000, -0.0000406200000000, -0.0000500100000000 ]  - [   0.0002286300000000, -0.0000324100000000,  0.0000516500000000 ]  - [   0.0000180500000000, -0.0001269800000000,  0.0000056200000000 ]  - [   0.0000182200000000,  0.0001748300000000, -0.0000734500000000 ]  - [   0.0319123600000000,  0.0087073700000000, -0.0104272800000000 ]  - [  -0.0065945600000000,  0.0023688400000000, -0.0042614500000000 ]  - [  -0.0010631300000000,  0.0018680400000000,  0.0005507200000000 ]  - [   0.0022840800000000, -0.0049938400000000, -0.0022765600000000 ]  - [   0.0026283300000000,  0.0035803300000000,  0.0024049700000000 ]  - [  -0.0017544100000000, -0.0010600800000000, -0.0004161400000000 ]  - [   0.0001584200000000,  0.0012235600000000, -0.0006571500000000 ]  - [  -0.0010044900000000, -0.0006504400000000,  0.0007592800000000 ]  - [   0.0029860800000000,  0.0006274700000000, -0.0009022400000000 ]  - [  -0.0015043200000000, -0.0007472900000000,  0.0007012100000000 ]  - [   0.0004601700000000,  0.0034554800000000,  0.0018846000000000 ]  - [  -0.0010322700000000, -0.0007882100000000, -0.0006692600000000 ]  - [  -0.0061808200000000,  0.0029900900000000, -0.0036827200000000 ]  - [   0.0310671200000000,  0.0052709200000000, -0.0083824200000000 ]  - [   0.0001149000000000, -0.0025301800000000, -0.0014883000000000 ]  - [  -0.0007366300000000,  0.0018498400000000, -0.0001960000000000 ]  - [  -0.0007547800000000, -0.0001061000000000,  0.0005316700000000 ]  - [   0.0009366900000000,  0.0000439700000000, -0.0007096200000000 ]  - [   0.0002107500000000, -0.0002323500000000, -0.0000064200000000 ]  - [  -0.0000971000000000,  0.0002391900000000,  0.0000796600000000 ]  - [   0.0008479000000000,  0.0000094500000000, -0.0004415800000000 ]  - [  -0.0007955900000000,  0.0000376200000000,  0.0003321800000000 ]  - [  -0.0002550600000000,  0.0003380700000000, -0.0000215500000000 ]  - [   0.0001040700000000, -0.0004349000000000,  0.0001224800000000 ]  - [   0.0020287500000000, -0.0017103900000000,  0.0018014700000000 ]  - [  -0.0014881700000000,  0.0005438200000000, -0.0006875600000000 ]  - [  -0.0006938800000000,  0.0009844200000000,  0.0004166500000000 ]  - [   0.0006369700000000, -0.0011354000000000, -0.0001092100000000 ]  - [   0.0083003900000000, -0.0025927700000000, -0.0069012700000000 ]  - [  -0.0048506600000000,  0.0013182800000000,  0.0030997300000000 ]  - [  -0.0010790800000000,  0.0015634900000000, -0.0008059200000000 ]  - [   0.0007218700000000, -0.0035168100000000,  0.0015647300000000 ]  - [   0.0188236000000000, -0.0071131100000000, -0.0016340600000000 ]  - [  -0.0067998300000000, -0.0023723900000000,  0.0000066300000000 ]  - [   0.0019313700000000,  0.0141024000000000, -0.0005836300000000 ]  - [  -0.0038154900000000, -0.0052567500000000,  0.0000110600000000 ]  - [   0.0007995600000000,  0.0002652400000000,  0.0001974500000000 ]  - [  -0.0008505000000000, -0.0002850900000000, -0.0002255300000000 ]  - [   0.0004031200000000,  0.0004810900000000, -0.0001062400000000 ]  - [  -0.0004633600000000, -0.0004579000000000, -0.0000518500000000 ]  - [  -0.0013638900000000,  0.0003282400000000, -0.0011076600000000 ]  - [   0.0007255700000000, -0.0009271100000000,  0.0024171900000000 ]  - [   0.0003375100000000, -0.0006826500000000, -0.0001797900000000 ]  - [  -0.0001755100000000,  0.0005990600000000, -0.0001518100000000 ]  - [  -0.0064475100000000,  0.0011649800000000,  0.0030929300000000 ]  - [   0.0042602500000000, -0.0025115900000000, -0.0105421800000000 ]  - [   0.0004849600000000, -0.0016082200000000,  0.0011432600000000 ]  - [  -0.0003392300000000,  0.0015881500000000,  0.0002181600000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.1520186800000000,  0.0257231900000000, -0.0634144300000000 ]  - [  -0.0071949600000000,  0.0000818500000000,  0.0000000800000000 ]  - [  -0.0019166700000000,  0.0042489700000000, -0.0001951700000000 ]  - [  -0.0005443500000000, -0.0037572600000000,  0.0001078900000000 ]  - [  -0.0282494600000000, -0.0065866000000000, -0.0000982600000000 ]  - [  -0.0287636600000000,  0.0076636200000000, -0.0011063700000000 ]  - [  -0.0002841700000000, -0.0009437900000000, -0.0001560100000000 ]  - [   0.0031766500000000,  0.0015449700000000,  0.0000246900000000 ]  - [  -0.0033005500000000,  0.0021846200000000,  0.0000397400000000 ]  - [  -0.0102968500000000, -0.0182206600000000, -0.0001687200000000 ]  - [   0.0020426100000000, -0.0110330100000000, -0.0003206300000000 ]  - [  -0.0028502100000000,  0.0024294800000000, -0.0001651400000000 ]  - [  -0.0002612300000000, -0.0023427700000000,  0.0021786100000000 ]  - [  -0.0008068100000000,  0.0019166400000000, -0.0017534800000000 ]  - [  -0.0015062800000000,  0.0003125900000000,  0.0001686400000000 ]  - [   0.0034839600000000, -0.0010552300000000, -0.0000271100000000 ]  - [  -0.0064388900000000,  0.0047339400000000,  0.0172152500000000 ]  - [  -0.0028356900000000, -0.0006111400000000, -0.0015440800000000 ]  - [   0.0001336000000000,  0.0009726500000000, -0.0003757300000000 ]  - [  -0.0001245600000000, -0.0007661600000000,  0.0005123300000000 ]  - [   0.0062643900000000,  0.0024919100000000, -0.0032466300000000 ]  - [  -0.0017536400000000, -0.0001708300000000,  0.0001908000000000 ]  - [  -0.0005863600000000,  0.0019080100000000,  0.0013091000000000 ]  - [  -0.0007926200000000, -0.0015143200000000, -0.0010882700000000 ]  - [  -0.0010327600000000, -0.0003979600000000, -0.0017698400000000 ]  - [  -0.0008685200000000,  0.0003805800000000,  0.0014375000000000 ]  - [  -0.0003533000000000, -0.0000650100000000, -0.0000484600000000 ]  - [   0.0005050000000000, -0.0004081500000000,  0.0005330000000000 ]  - [   0.0017900200000000,  0.0000922300000000,  0.0001350100000000 ]  - [  -0.0009000000000000,  0.0001479000000000,  0.0001322400000000 ]  - 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