# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c0c9bfe1-efde-4e3a-a673-2d04f9cf1f3f/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 CaLaI5 / Cmcm (63) / materials id 772082](https://mdr.nims.go.jp/datasets/ed6bab36-0db7-4bed-b6a0-5c4cfbb4a2cf)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   4,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.202550085000000,    -7.209907430000000,     0.000000000000000 ] # a  - [     2.202550085000000,     7.209907430000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.991839850000002 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: La # 3    coordinates: [  0.512249140000000,  0.487750860000000,  0.250000000000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.487750860000000,  0.512249140000000,  0.750000000000000 ]    mass: 138.905470  - symbol: I  # 5    coordinates: [  0.894924610000000,  0.105075390000000,  0.149533300000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.894924610000000,  0.105075390000000,  0.350466700000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.614623910000000,  0.385376090000000,  0.076452030000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.832837280000000,  0.167162720000000,  0.750000000000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.614623910000000,  0.385376090000000,  0.423547970000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.385376090000000,  0.614623910000000,  0.576452030000000 ]    mass: 126.904470  - symbol: I  # 11    coordinates: [  0.385376090000000,  0.614623910000000,  0.923547970000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.167162720000000,  0.832837280000000,  0.250000000000000 ]    mass: 126.904470  - symbol: I  # 13    coordinates: [  0.105075390000000,  0.894924610000000,  0.649533300000000 ]    mass: 126.904470  - symbol: I  # 14    coordinates: [  0.105075390000000,  0.894924610000000,  0.850466700000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.227009593745515,    -0.069349017980388,     0.000000000000000 ] # a*  - [     0.227009593745515,     0.069349017980388,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.055580752626586 ] # c*unit_cell:  lattice:  - [     4.405100170000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.419814860000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.991839850000002 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 2  - symbol: La # 5    coordinates: [  0.000000000000000,  0.487750860000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.500000000000000,  0.012249140000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.500000000000000,  0.987750860000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 8    coordinates: [  0.000000000000000,  0.512249140000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 6  - symbol: I  # 9    coordinates: [  0.000000000000000,  0.105075390000000,  0.149533300000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.000000000000000,  0.105075390000000,  0.350466700000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.000000000000000,  0.385376090000000,  0.076452030000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.000000000000000,  0.167162720000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.000000000000000,  0.385376090000000,  0.423547970000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.500000000000000,  0.114623910000000,  0.576452030000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 15    coordinates: [  0.500000000000000,  0.114623910000000,  0.923547970000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.500000000000000,  0.332837280000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 16  - symbol: I  # 17    coordinates: [  0.500000000000000,  0.394924610000000,  0.649533300000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.500000000000000,  0.394924610000000,  0.850466700000000 ]    mass: 126.904470    reduced_to: 18  - symbol: I  # 19    coordinates: [  0.500000000000000,  0.605075390000000,  0.149533300000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 20    coordinates: [  0.500000000000000,  0.605075390000000,  0.350466700000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 21    coordinates: [  0.500000000000000,  0.885376090000000,  0.076452030000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 22    coordinates: [  0.500000000000000,  0.667162720000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 23    coordinates: [  0.500000000000000,  0.885376090000000,  0.423547970000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 24    coordinates: [  0.000000000000000,  0.614623910000000,  0.576452030000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 25    coordinates: [  0.000000000000000,  0.614623910000000,  0.923547970000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 26    coordinates: [  0.000000000000000,  0.832837280000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 16  - symbol: I  # 27    coordinates: [  0.000000000000000,  0.894924610000000,  0.649533300000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 28    coordinates: [  0.000000000000000,  0.894924610000000,  0.850466700000000 ]    mass: 126.904470    reduced_to: 18supercell:  lattice:  - [    17.620400679999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.419814860000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.991839850000002 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 8    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 9    coordinates: [  0.125000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 10    coordinates: [  0.375000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 11    coordinates: [  0.625000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 12    coordinates: [  0.875000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 13    coordinates: [  0.125000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 14    coordinates: [  0.375000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 15    coordinates: [  0.625000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 16    coordinates: [  0.875000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: La # 17    coordinates: [  0.000000000000000,  0.487750860000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 18    coordinates: [  0.250000000000000,  0.487750860000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 19    coordinates: [  0.500000000000000,  0.487750860000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 20    coordinates: [  0.750000000000000,  0.487750860000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 21    coordinates: [  0.125000000000000,  0.012249140000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 22    coordinates: [  0.375000000000000,  0.012249140000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 23    coordinates: [  0.625000000000000,  0.012249140000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 24    coordinates: [  0.875000000000000,  0.012249140000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 25    coordinates: [  0.125000000000000,  0.987750860000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 26    coordinates: [  0.375000000000000,  0.987750860000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 27    coordinates: [  0.625000000000000,  0.987750860000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 28    coordinates: [  0.875000000000000,  0.987750860000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 29    coordinates: [  0.000000000000000,  0.512249140000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 30    coordinates: [  0.250000000000000,  0.512249140000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 31    coordinates: [  0.500000000000000,  0.512249140000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 32    coordinates: [  0.750000000000000,  0.512249140000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 21  - symbol: I  # 33    coordinates: [  0.000000000000000,  0.105075390000000,  0.149533300000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.250000000000000,  0.105075390000000,  0.149533300000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 35    coordinates: [  0.500000000000000,  0.105075390000000,  0.149533300000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 36    coordinates: [  0.750000000000000,  0.105075390000000,  0.149533300000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 37    coordinates: [  0.000000000000000,  0.105075390000000,  0.350466700000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.250000000000000,  0.105075390000000,  0.350466700000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.500000000000000,  0.105075390000000,  0.350466700000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 40    coordinates: [  0.750000000000000,  0.105075390000000,  0.350466700000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 41    coordinates: [  0.000000000000000,  0.385376090000000,  0.076452030000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 42    coordinates: [  0.250000000000000,  0.385376090000000,  0.076452030000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 43    coordinates: [  0.500000000000000,  0.385376090000000,  0.076452030000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 44    coordinates: [  0.750000000000000,  0.385376090000000,  0.076452030000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 45    coordinates: [  0.000000000000000,  0.167162720000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 46    coordinates: [  0.250000000000000,  0.167162720000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 47    coordinates: [  0.500000000000000,  0.167162720000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 48    coordinates: [  0.750000000000000,  0.167162720000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 49    coordinates: [  0.000000000000000,  0.385376090000000,  0.423547970000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.250000000000000,  0.385376090000000,  0.423547970000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.500000000000000,  0.385376090000000,  0.423547970000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.750000000000000,  0.385376090000000,  0.423547970000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 53    coordinates: [  0.125000000000000,  0.114623910000000,  0.576452030000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 54    coordinates: [  0.375000000000000,  0.114623910000000,  0.576452030000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 55    coordinates: [  0.625000000000000,  0.114623910000000,  0.576452030000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 56    coordinates: [  0.875000000000000,  0.114623910000000,  0.576452030000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 57    coordinates: [  0.125000000000000,  0.114623910000000,  0.923547970000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 58    coordinates: [  0.375000000000000,  0.114623910000000,  0.923547970000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 59    coordinates: [  0.625000000000000,  0.114623910000000,  0.923547970000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 60    coordinates: [  0.875000000000000,  0.114623910000000,  0.923547970000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 61    coordinates: [  0.125000000000000,  0.332837280000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 62    coordinates: [  0.375000000000000,  0.332837280000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 63    coordinates: [  0.625000000000000,  0.332837280000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 64    coordinates: [  0.875000000000000,  0.332837280000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 65    coordinates: [  0.125000000000000,  0.394924610000000,  0.649533300000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 66    coordinates: [  0.375000000000000,  0.394924610000000,  0.649533300000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 67    coordinates: [  0.625000000000000,  0.394924610000000,  0.649533300000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 68    coordinates: [  0.875000000000000,  0.394924610000000,  0.649533300000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 69    coordinates: [  0.125000000000000,  0.394924610000000,  0.850466700000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 70    coordinates: [  0.375000000000000,  0.394924610000000,  0.850466700000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 71    coordinates: [  0.625000000000000,  0.394924610000000,  0.850466700000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 72    coordinates: [  0.875000000000000,  0.394924610000000,  0.850466700000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 73    coordinates: [  0.125000000000000,  0.605075390000000,  0.149533300000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 74    coordinates: [  0.375000000000000,  0.605075390000000,  0.149533300000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 75    coordinates: [  0.625000000000000,  0.605075390000000,  0.149533300000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 76    coordinates: [  0.875000000000000,  0.605075390000000,  0.149533300000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 77    coordinates: [  0.125000000000000,  0.605075390000000,  0.350466700000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 78    coordinates: [  0.375000000000000,  0.605075390000000,  0.350466700000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 79    coordinates: [  0.625000000000000,  0.605075390000000,  0.350466700000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 80    coordinates: [  0.875000000000000,  0.605075390000000,  0.350466700000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 81    coordinates: [  0.125000000000000,  0.885376090000000,  0.076452030000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 82    coordinates: [  0.375000000000000,  0.885376090000000,  0.076452030000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 83    coordinates: [  0.625000000000000,  0.885376090000000,  0.076452030000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 84    coordinates: [  0.875000000000000,  0.885376090000000,  0.076452030000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 85    coordinates: [  0.125000000000000,  0.667162720000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 86    coordinates: [  0.375000000000000,  0.667162720000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 87    coordinates: [  0.625000000000000,  0.667162720000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 88    coordinates: [  0.875000000000000,  0.667162720000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 89    coordinates: [  0.125000000000000,  0.885376090000000,  0.423547970000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 90    coordinates: [  0.375000000000000,  0.885376090000000,  0.423547970000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 91    coordinates: [  0.625000000000000,  0.885376090000000,  0.423547970000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 92    coordinates: [  0.875000000000000,  0.885376090000000,  0.423547970000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 93    coordinates: [  0.000000000000000,  0.614623910000000,  0.576452030000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 94    coordinates: [  0.250000000000000,  0.614623910000000,  0.576452030000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 95    coordinates: [  0.500000000000000,  0.614623910000000,  0.576452030000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 96    coordinates: [  0.750000000000000,  0.614623910000000,  0.576452030000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 97    coordinates: [  0.000000000000000,  0.614623910000000,  0.923547970000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 98    coordinates: [  0.250000000000000,  0.614623910000000,  0.923547970000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 99    coordinates: [  0.500000000000000,  0.614623910000000,  0.923547970000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 100    coordinates: [  0.750000000000000,  0.614623910000000,  0.923547970000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 101    coordinates: [  0.000000000000000,  0.832837280000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 102    coordinates: [  0.250000000000000,  0.832837280000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 103    coordinates: [  0.500000000000000,  0.832837280000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 104    coordinates: [  0.750000000000000,  0.832837280000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 105    coordinates: [  0.000000000000000,  0.894924610000000,  0.649533300000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 106    coordinates: [  0.250000000000000,  0.894924610000000,  0.649533300000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 107    coordinates: [  0.500000000000000,  0.894924610000000,  0.649533300000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 108    coordinates: [  0.750000000000000,  0.894924610000000,  0.649533300000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 109    coordinates: [  0.000000000000000,  0.894924610000000,  0.850466700000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 110    coordinates: [  0.250000000000000,  0.894924610000000,  0.850466700000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 111    coordinates: [  0.500000000000000,  0.894924610000000,  0.850466700000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 112    coordinates: [  0.750000000000000,  0.894924610000000,  0.850466700000000 ]    mass: 126.904470    reduced_to: 69born_effective_charge:- # 1 (Ca)  - [  2.457043360000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.177370140000000, -0.069404120000000 ]  - [ -0.000000000000000, -0.256170670000000,  3.118533500000000 ]- # 2 (Ca)  - [  2.457043360000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.177370140000000,  0.069404120000000 ]  - [  0.000000000000000,  0.256170670000000,  3.118533500000000 ]- # 3 (La)  - [  4.767083580000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.438044540000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.278123320000000 ]- # 4 (La)  - [  4.767083580000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.438044540000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.278123320000000 ]- # 5 (I)  - [ -1.388990770000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.619528180000000,  0.198230530000000 ]  - [  0.000000000000000,  0.117593010000000, -1.418994100000000 ]- # 6 (I)  - [ -1.388990770000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -0.619528180000000, -0.198230530000000 ]  - [ -0.000000000000000, -0.117593010000000, -1.418994100000000 ]- # 7 (I)  - [ -1.240891580000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -0.633156770000000, -0.015127520000000 ]  - [  0.000000000000000,  0.052545480000000, -1.595449750000000 ]- # 8 (I)  - [ -1.964362220000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.110044780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.367769120000000 ]- # 9 (I)  - [ -1.240891580000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.633156770000000,  0.015127520000000 ]  - [ -0.000000000000000, -0.052545480000000, -1.595449750000000 ]- # 10 (I)  - [ -1.240891580000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.633156770000000,  0.015127520000000 ]  - [ -0.000000000000000, -0.052545480000000, -1.595449750000000 ]- # 11 (I)  - [ -1.240891580000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -0.633156770000000, -0.015127520000000 ]  - [  0.000000000000000,  0.052545480000000, -1.595449750000000 ]- # 12 (I)  - [ -1.964362220000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.110044780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.367769120000000 ]- # 13 (I)  - [ -1.388990770000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -0.619528180000000, -0.198230530000000 ]  - [ -0.000000000000000, -0.117593010000000, -1.418994100000000 ]- # 14 (I)  - [ -1.388990770000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.619528180000000,  0.198230530000000 ]  - [  0.000000000000000,  0.117593010000000, -1.418994100000000 ]dielectric_constant:  - [  4.868952180000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.916975290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.757541520000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0467060600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0051619200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011834300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0051103300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003975500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000137900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004018800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000140500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003315300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003316000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003307200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003294900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001228100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001222900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001233600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001222300000000,  0.0000000000000000,  0.0000000000000000 ]  - 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[  -0.0002963300000000,  0.0008645000000000, -0.0006320100000000 ]  - [  -0.0000908500000000,  0.0008337500000000, -0.0008642000000000 ]  - [   0.0016818900000000,  0.0008924000000000,  0.0006656900000000 ]  - [  -0.0004590100000000,  0.0009088700000000,  0.0013523000000000 ]  - [  -0.0004491400000000,  0.0008636600000000,  0.0006322300000000 ]  - [  -0.0004571700000000,  0.0008194200000000, -0.0000857400000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0000000000000000, -0.0370015400000000,  0.0016392000000000 ]  - [  -0.0000038500000000, -0.0025275700000000,  0.0020997300000000 ]  - [   0.0000000000000000, -0.0003116000000000,  0.0003906200000000 ]  - [   0.0000038500000000, -0.0025275700000000,  0.0020997300000000 ]  - [   0.0000000000000000, -0.0004434800000000,  0.0002251100000000 ]  - [   0.0000005900000000, -0.0001034200000000, -0.0001461700000000 ]  - [   0.0000000000000000, -0.0000797000000000, -0.0001483000000000 ]  - 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