# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/32fa3c6d-9cc4-47e8-95a0-e4e47f1f91c0/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 MgInBr3 / Pnma (62) / materials id 29483](https://mdr.nims.go.jp/datasets/40cc3b5c-88c6-4939-a18a-abe00e4ff3e7)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.360669390000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.915008800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.114096229999999 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.661796220000000,  0.750000000000000,  0.944840260000000 ]    mass: 24.305000  - symbol: Mg # 2    coordinates: [  0.338203780000000,  0.250000000000000,  0.055159740000000 ]    mass: 24.305000  - symbol: Mg # 3    coordinates: [  0.161796220000000,  0.750000000000000,  0.555159740000000 ]    mass: 24.305000  - symbol: Mg # 4    coordinates: [  0.838203780000000,  0.250000000000000,  0.444840260000000 ]    mass: 24.305000  - symbol: Br # 5    coordinates: [  0.976282720000000,  0.250000000000000,  0.602332540000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.023717280000000,  0.750000000000000,  0.397667460000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.476282720000000,  0.250000000000000,  0.897667460000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.523717280000000,  0.750000000000000,  0.102332540000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.329343270000000,  0.250000000000000,  0.496939160000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.670656730000000,  0.750000000000000,  0.503060840000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.829343270000000,  0.250000000000000,  0.003060840000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.170656730000000,  0.750000000000000,  0.996939160000000 ]    mass: 79.904000  - symbol: Br # 13    coordinates: [  0.725099360000000,  0.250000000000000,  0.287737290000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.274900640000000,  0.750000000000000,  0.712262710000000 ]    mass: 79.904000  - symbol: Br # 15    coordinates: [  0.225099360000000,  0.250000000000000,  0.212262710000000 ]    mass: 79.904000  - symbol: Br # 16    coordinates: [  0.774900640000000,  0.750000000000000,  0.787737290000000 ]    mass: 79.904000  - symbol: In # 17    coordinates: [  0.966422830000000,  0.750000000000000,  0.175737810000000 ]    mass: 114.818000  - symbol: In # 18    coordinates: [  0.033577170000000,  0.250000000000000,  0.824262190000000 ]    mass: 114.818000  - symbol: In # 19    coordinates: [  0.466422830000000,  0.750000000000000,  0.324262190000000 ]    mass: 114.818000  - symbol: In # 20    coordinates: [  0.533577170000000,  0.250000000000000,  0.675737810000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [     0.106829966782963,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.255427267494265,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.066163400363635 ] # c*unit_cell:  lattice:  - [     9.360669390000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.915008800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.114096229999999 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.661796220000000,  0.750000000000000,  0.944840260000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.338203780000000,  0.250000000000000,  0.055159740000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.161796220000000,  0.750000000000000,  0.555159740000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.838203780000000,  0.250000000000000,  0.444840260000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.976282720000000,  0.250000000000000,  0.602332540000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.023717280000000,  0.750000000000000,  0.397667460000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.476282720000000,  0.250000000000000,  0.897667460000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.523717280000000,  0.750000000000000,  0.102332540000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.329343270000000,  0.250000000000000,  0.496939160000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.670656730000000,  0.750000000000000,  0.503060840000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.829343270000000,  0.250000000000000,  0.003060840000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.170656730000000,  0.750000000000000,  0.996939160000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.725099360000000,  0.250000000000000,  0.287737290000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.274900640000000,  0.750000000000000,  0.712262710000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.225099360000000,  0.250000000000000,  0.212262710000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 16    coordinates: [  0.774900640000000,  0.750000000000000,  0.787737290000000 ]    mass: 79.904000    reduced_to: 16  - symbol: In # 17    coordinates: [  0.966422830000000,  0.750000000000000,  0.175737810000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 18    coordinates: [  0.033577170000000,  0.250000000000000,  0.824262190000000 ]    mass: 114.818000    reduced_to: 18  - symbol: In # 19    coordinates: [  0.466422830000000,  0.750000000000000,  0.324262190000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 20    coordinates: [  0.533577170000000,  0.250000000000000,  0.675737810000000 ]    mass: 114.818000    reduced_to: 20supercell:  lattice:  - [    18.721338780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.745026400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.114096229999999 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.330898110000000,  0.250000000000000,  0.944840260000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.830898110000000,  0.250000000000000,  0.944840260000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 3    coordinates: [  0.330898110000000,  0.583333333333333,  0.944840260000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 4    coordinates: [  0.830898110000000,  0.583333333333333,  0.944840260000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 5    coordinates: [  0.330898110000000,  0.916666666666667,  0.944840260000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 6    coordinates: [  0.830898110000000,  0.916666666666667,  0.944840260000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 7    coordinates: [  0.169101890000000,  0.083333333333333,  0.055159740000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 8    coordinates: [  0.669101890000000,  0.083333333333333,  0.055159740000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 9    coordinates: [  0.169101890000000,  0.416666666666667,  0.055159740000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 10    coordinates: [  0.669101890000000,  0.416666666666667,  0.055159740000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 11    coordinates: [  0.169101890000000,  0.750000000000000,  0.055159740000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 12    coordinates: [  0.669101890000000,  0.750000000000000,  0.055159740000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 13    coordinates: [  0.080898110000000,  0.250000000000000,  0.555159740000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 14    coordinates: [  0.580898110000000,  0.250000000000000,  0.555159740000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 15    coordinates: [  0.080898110000000,  0.583333333333333,  0.555159740000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 16    coordinates: [  0.580898110000000,  0.583333333333333,  0.555159740000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 17    coordinates: [  0.080898110000000,  0.916666666666667,  0.555159740000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 18    coordinates: [  0.580898110000000,  0.916666666666667,  0.555159740000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 19    coordinates: [  0.419101890000000,  0.083333333333333,  0.444840260000000 ]    mass: 24.305000    reduced_to: 19  - symbol: Mg # 20    coordinates: [  0.919101890000000,  0.083333333333333,  0.444840260000000 ]    mass: 24.305000    reduced_to: 19  - symbol: Mg # 21    coordinates: [  0.419101890000000,  0.416666666666667,  0.444840260000000 ]    mass: 24.305000    reduced_to: 19  - symbol: Mg # 22    coordinates: [  0.919101890000000,  0.416666666666667,  0.444840260000000 ]    mass: 24.305000    reduced_to: 19  - symbol: Mg # 23    coordinates: [  0.419101890000000,  0.750000000000000,  0.444840260000000 ]    mass: 24.305000    reduced_to: 19  - symbol: Mg # 24    coordinates: [  0.919101890000000,  0.750000000000000,  0.444840260000000 ]    mass: 24.305000    reduced_to: 19  - symbol: Br # 25    coordinates: [  0.488141360000000,  0.083333333333333,  0.602332540000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.988141360000000,  0.083333333333333,  0.602332540000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 27    coordinates: [  0.488141360000000,  0.416666666666667,  0.602332540000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 28    coordinates: [  0.988141360000000,  0.416666666666667,  0.602332540000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 29    coordinates: [  0.488141360000000,  0.750000000000000,  0.602332540000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 30    coordinates: [  0.988141360000000,  0.750000000000000,  0.602332540000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 31    coordinates: [  0.011858640000000,  0.250000000000000,  0.397667460000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 32    coordinates: [  0.511858640000000,  0.250000000000000,  0.397667460000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 33    coordinates: [  0.011858640000000,  0.583333333333333,  0.397667460000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 34    coordinates: [  0.511858640000000,  0.583333333333333,  0.397667460000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 35    coordinates: [  0.011858640000000,  0.916666666666667,  0.397667460000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 36    coordinates: [  0.511858640000000,  0.916666666666667,  0.397667460000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 37    coordinates: [  0.238141360000000,  0.083333333333333,  0.897667460000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.738141360000000,  0.083333333333333,  0.897667460000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.238141360000000,  0.416666666666667,  0.897667460000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 40    coordinates: [  0.738141360000000,  0.416666666666667,  0.897667460000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 41    coordinates: [  0.238141360000000,  0.750000000000000,  0.897667460000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 42    coordinates: [  0.738141360000000,  0.750000000000000,  0.897667460000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 43    coordinates: [  0.261858640000000,  0.250000000000000,  0.102332540000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 44    coordinates: [  0.761858640000000,  0.250000000000000,  0.102332540000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 45    coordinates: [  0.261858640000000,  0.583333333333333,  0.102332540000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 46    coordinates: [  0.761858640000000,  0.583333333333333,  0.102332540000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 47    coordinates: [  0.261858640000000,  0.916666666666667,  0.102332540000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 48    coordinates: [  0.761858640000000,  0.916666666666667,  0.102332540000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 49    coordinates: [  0.164671635000000,  0.083333333333333,  0.496939160000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.664671635000000,  0.083333333333333,  0.496939160000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.164671635000000,  0.416666666666667,  0.496939160000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.664671635000000,  0.416666666666667,  0.496939160000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.164671635000000,  0.750000000000000,  0.496939160000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 54    coordinates: [  0.664671635000000,  0.750000000000000,  0.496939160000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 55    coordinates: [  0.335328365000000,  0.250000000000000,  0.503060840000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 56    coordinates: [  0.835328365000000,  0.250000000000000,  0.503060840000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 57    coordinates: [  0.335328365000000,  0.583333333333333,  0.503060840000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 58    coordinates: [  0.835328365000000,  0.583333333333333,  0.503060840000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 59    coordinates: [  0.335328365000000,  0.916666666666667,  0.503060840000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 60    coordinates: [  0.835328365000000,  0.916666666666667,  0.503060840000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 61    coordinates: [  0.414671635000000,  0.083333333333333,  0.003060840000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.914671635000000,  0.083333333333333,  0.003060840000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 63    coordinates: [  0.414671635000000,  0.416666666666667,  0.003060840000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 64    coordinates: [  0.914671635000000,  0.416666666666667,  0.003060840000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 65    coordinates: [  0.414671635000000,  0.750000000000000,  0.003060840000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 66    coordinates: [  0.914671635000000,  0.750000000000000,  0.003060840000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 67    coordinates: [  0.085328365000000,  0.250000000000000,  0.996939160000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 68    coordinates: [  0.585328365000000,  0.250000000000000,  0.996939160000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 69    coordinates: [  0.085328365000000,  0.583333333333333,  0.996939160000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 70    coordinates: [  0.585328365000000,  0.583333333333333,  0.996939160000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 71    coordinates: [  0.085328365000000,  0.916666666666667,  0.996939160000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 72    coordinates: [  0.585328365000000,  0.916666666666667,  0.996939160000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 73    coordinates: [  0.362549680000000,  0.083333333333333,  0.287737290000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 74    coordinates: [  0.862549680000000,  0.083333333333333,  0.287737290000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 75    coordinates: [  0.362549680000000,  0.416666666666667,  0.287737290000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 76    coordinates: [  0.862549680000000,  0.416666666666667,  0.287737290000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 77    coordinates: [  0.362549680000000,  0.750000000000000,  0.287737290000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 78    coordinates: [  0.862549680000000,  0.750000000000000,  0.287737290000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 79    coordinates: [  0.137450320000000,  0.250000000000000,  0.712262710000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 80    coordinates: [  0.637450320000000,  0.250000000000000,  0.712262710000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 81    coordinates: [  0.137450320000000,  0.583333333333333,  0.712262710000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 82    coordinates: [  0.637450320000000,  0.583333333333333,  0.712262710000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 83    coordinates: [  0.137450320000000,  0.916666666666667,  0.712262710000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 84    coordinates: [  0.637450320000000,  0.916666666666667,  0.712262710000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 85    coordinates: [  0.112549680000000,  0.083333333333333,  0.212262710000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 86    coordinates: [  0.612549680000000,  0.083333333333333,  0.212262710000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 87    coordinates: [  0.112549680000000,  0.416666666666667,  0.212262710000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 88    coordinates: [  0.612549680000000,  0.416666666666667,  0.212262710000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 89    coordinates: [  0.112549680000000,  0.750000000000000,  0.212262710000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 90    coordinates: [  0.612549680000000,  0.750000000000000,  0.212262710000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 91    coordinates: [  0.387450320000000,  0.250000000000000,  0.787737290000000 ]    mass: 79.904000    reduced_to: 91  - symbol: Br # 92    coordinates: [  0.887450320000000,  0.250000000000000,  0.787737290000000 ]    mass: 79.904000    reduced_to: 91  - symbol: Br # 93    coordinates: [  0.387450320000000,  0.583333333333333,  0.787737290000000 ]    mass: 79.904000    reduced_to: 91  - symbol: Br # 94    coordinates: [  0.887450320000000,  0.583333333333333,  0.787737290000000 ]    mass: 79.904000    reduced_to: 91  - symbol: Br # 95    coordinates: [  0.387450320000000,  0.916666666666667,  0.787737290000000 ]    mass: 79.904000    reduced_to: 91  - symbol: Br # 96    coordinates: [  0.887450320000000,  0.916666666666667,  0.787737290000000 ]    mass: 79.904000    reduced_to: 91  - symbol: In # 97    coordinates: [  0.483211415000000,  0.250000000000000,  0.175737810000000 ]    mass: 114.818000    reduced_to: 97  - symbol: In # 98    coordinates: [  0.983211415000000,  0.250000000000000,  0.175737810000000 ]    mass: 114.818000    reduced_to: 97  - symbol: In # 99    coordinates: [  0.483211415000000,  0.583333333333333,  0.175737810000000 ]    mass: 114.818000    reduced_to: 97  - symbol: In # 100    coordinates: [  0.983211415000000,  0.583333333333333,  0.175737810000000 ]    mass: 114.818000    reduced_to: 97  - symbol: In # 101    coordinates: [  0.483211415000000,  0.916666666666667,  0.175737810000000 ]    mass: 114.818000    reduced_to: 97  - symbol: In # 102    coordinates: [  0.983211415000000,  0.916666666666667,  0.175737810000000 ]    mass: 114.818000    reduced_to: 97  - symbol: In # 103    coordinates: [  0.016788585000000,  0.083333333333333,  0.824262190000000 ]    mass: 114.818000    reduced_to: 103  - symbol: In # 104    coordinates: [  0.516788585000000,  0.083333333333333,  0.824262190000000 ]    mass: 114.818000    reduced_to: 103  - symbol: In # 105    coordinates: [  0.016788585000000,  0.416666666666667,  0.824262190000000 ]    mass: 114.818000    reduced_to: 103  - symbol: In # 106    coordinates: [  0.516788585000000,  0.416666666666667,  0.824262190000000 ]    mass: 114.818000    reduced_to: 103  - symbol: In # 107    coordinates: [  0.016788585000000,  0.750000000000000,  0.824262190000000 ]    mass: 114.818000    reduced_to: 103  - symbol: In # 108    coordinates: [  0.516788585000000,  0.750000000000000,  0.824262190000000 ]    mass: 114.818000    reduced_to: 103  - symbol: In # 109    coordinates: [  0.233211415000000,  0.250000000000000,  0.324262190000000 ]    mass: 114.818000    reduced_to: 109  - symbol: In # 110    coordinates: [  0.733211415000000,  0.250000000000000,  0.324262190000000 ]    mass: 114.818000    reduced_to: 109  - symbol: In # 111    coordinates: [  0.233211415000000,  0.583333333333333,  0.324262190000000 ]    mass: 114.818000    reduced_to: 109  - symbol: In # 112    coordinates: [  0.733211415000000,  0.583333333333333,  0.324262190000000 ]    mass: 114.818000    reduced_to: 109  - symbol: In # 113    coordinates: [  0.233211415000000,  0.916666666666667,  0.324262190000000 ]    mass: 114.818000    reduced_to: 109  - symbol: In # 114    coordinates: [  0.733211415000000,  0.916666666666667,  0.324262190000000 ]    mass: 114.818000    reduced_to: 109  - symbol: In # 115    coordinates: [  0.266788585000000,  0.083333333333333,  0.675737810000000 ]    mass: 114.818000    reduced_to: 115  - symbol: In # 116    coordinates: [  0.766788585000000,  0.083333333333333,  0.675737810000000 ]    mass: 114.818000    reduced_to: 115  - symbol: In # 117    coordinates: [  0.266788585000000,  0.416666666666667,  0.675737810000000 ]    mass: 114.818000    reduced_to: 115  - symbol: In # 118    coordinates: [  0.766788585000000,  0.416666666666667,  0.675737810000000 ]    mass: 114.818000    reduced_to: 115  - symbol: In # 119    coordinates: [  0.266788585000000,  0.750000000000000,  0.675737810000000 ]    mass: 114.818000    reduced_to: 115  - symbol: In # 120    coordinates: [  0.766788585000000,  0.750000000000000,  0.675737810000000 ]    mass: 114.818000    reduced_to: 115born_effective_charge:- # 1 (Mg)  - [  2.263451190000000,  0.000000000000000, -0.211493330000000 ]  - [  0.000000000000000,  2.420046290000000,  0.000000000000000 ]  - [ -0.113877860000000,  0.000000000000000,  2.109653270000000 ]- # 2 (Mg)  - [  2.263451190000000,  0.000000000000000, -0.211493330000000 ]  - [  0.000000000000000,  2.420046290000000,  0.000000000000000 ]  - [ -0.113877860000000,  0.000000000000000,  2.109653270000000 ]- # 3 (Mg)  - [  2.263451190000000,  0.000000000000000,  0.211493330000000 ]  - [  0.000000000000000,  2.420046290000000,  0.000000000000000 ]  - [  0.113877860000000,  0.000000000000000,  2.109653270000000 ]- # 4 (Mg)  - [  2.263451190000000,  0.000000000000000,  0.211493330000000 ]  - [  0.000000000000000,  2.420046290000000,  0.000000000000000 ]  - [  0.113877860000000,  0.000000000000000,  2.109653270000000 ]- # 5 (Br)  - [ -1.219772740000000,  0.000000000000000, -0.227584410000000 ]  - [  0.000000000000000, -1.166668160000000,  0.000000000000000 ]  - [ -0.158054360000000,  0.000000000000000, -1.507475740000000 ]- # 6 (Br)  - [ -1.219772740000000,  0.000000000000000, -0.227584410000000 ]  - [  0.000000000000000, -1.166668160000000,  0.000000000000000 ]  - [ -0.158054360000000,  0.000000000000000, -1.507475740000000 ]- # 7 (Br)  - [ -1.219772740000000,  0.000000000000000,  0.227584410000000 ]  - [  0.000000000000000, -1.166668160000000,  0.000000000000000 ]  - [  0.158054360000000,  0.000000000000000, -1.507475740000000 ]- # 8 (Br)  - [ -1.219772740000000,  0.000000000000000,  0.227584410000000 ]  - [  0.000000000000000, -1.166668160000000,  0.000000000000000 ]  - [  0.158054360000000,  0.000000000000000, -1.507475740000000 ]- # 9 (Br)  - [ -1.366059840000000,  0.000000000000000,  0.178712550000000 ]  - [  0.000000000000000, -1.574338050000000,  0.000000000000000 ]  - [  0.107642130000000,  0.000000000000000, -1.551823610000000 ]- # 10 (Br)  - [ -1.366059840000000,  0.000000000000000,  0.178712550000000 ]  - [  0.000000000000000, -1.574338050000000,  0.000000000000000 ]  - [  0.107642130000000,  0.000000000000000, -1.551823610000000 ]- # 11 (Br)  - [ -1.366059840000000,  0.000000000000000, -0.178712550000000 ]  - [  0.000000000000000, -1.574338050000000,  0.000000000000000 ]  - [ -0.107642130000000,  0.000000000000000, -1.551823610000000 ]- # 12 (Br)  - [ -1.366059840000000,  0.000000000000000, -0.178712550000000 ]  - [  0.000000000000000, -1.574338050000000,  0.000000000000000 ]  - [ -0.107642130000000,  0.000000000000000, -1.551823610000000 ]- # 13 (Br)  - [ -2.193120860000000,  0.000000000000000,  0.426161930000000 ]  - [  0.000000000000000, -1.604064070000000,  0.000000000000000 ]  - [  0.293957790000000,  0.000000000000000, -1.285176100000000 ]- # 14 (Br)  - [ -2.193120860000000,  0.000000000000000,  0.426161930000000 ]  - [  0.000000000000000, -1.604064070000000,  0.000000000000000 ]  - [  0.293957790000000,  0.000000000000000, -1.285176100000000 ]- # 15 (Br)  - [ -2.193120860000000,  0.000000000000000, -0.426161930000000 ]  - [  0.000000000000000, -1.604064070000000,  0.000000000000000 ]  - [ -0.293957790000000,  0.000000000000000, -1.285176100000000 ]- # 16 (Br)  - [ -2.193120860000000,  0.000000000000000, -0.426161930000000 ]  - [  0.000000000000000, -1.604064070000000,  0.000000000000000 ]  - [ -0.293957790000000,  0.000000000000000, -1.285176100000000 ]- # 17 (In)  - [  2.515502260000000,  0.000000000000000, -0.259269440000000 ]  - [  0.000000000000000,  1.925023990000000,  0.000000000000000 ]  - [ -0.220435510000000,  0.000000000000000,  2.234822180000000 ]- # 18 (In)  - [  2.515502260000000,  0.000000000000000, -0.259269440000000 ]  - [  0.000000000000000,  1.925023990000000,  0.000000000000000 ]  - [ -0.220435510000000,  0.000000000000000,  2.234822180000000 ]- # 19 (In)  - [  2.515502260000000,  0.000000000000000,  0.259269440000000 ]  - [  0.000000000000000,  1.925023990000000,  0.000000000000000 ]  - [  0.220435510000000,  0.000000000000000,  2.234822180000000 ]- # 20 (In)  - [  2.515502260000000,  0.000000000000000,  0.259269440000000 ]  - [  0.000000000000000,  1.925023990000000,  0.000000000000000 ]  - [  0.220435510000000,  0.000000000000000,  2.234822180000000 ]dielectric_constant:  - [  5.126839050000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.039829740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.875998640000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0421431400000000,  0.0000000000000000,  0.0034850800000000 ]  - [   0.0009274700000000,  0.0000000000000000, -0.0004773000000000 ]  - [  -0.0061345900000000, -0.0001465000000000, -0.0026454700000000 ]  - [   0.0008841000000000, -0.0000051700000000, -0.0004505300000000 ]  - [  -0.0061345900000000,  0.0001465000000000, -0.0026454700000000 ]  - [   0.0008841000000000,  0.0000051700000000, -0.0004505300000000 ]  - [   0.0026961200000000,  0.0023547500000000, -0.0021980300000000 ]  - [   0.0005457400000000, -0.0002108400000000,  0.0005482000000000 ]  - [   0.0026961200000000, -0.0023547500000000, -0.0021980300000000 ]  - [   0.0005457400000000,  0.0002108400000000,  0.0005482000000000 ]  - [  -0.0002329000000000,  0.0000000000000000, -0.0001323300000000 ]  - [   0.0004500600000000,  0.0000000000000000,  0.0004387400000000 ]  - [   0.0004598100000000,  0.0000000000000000,  0.0007596800000000 ]  - [   0.0004571800000000,  0.0000000000000000,  0.0002443100000000 ]  - [   0.0003944300000000, -0.0000724300000000,  0.0006453500000000 ]  - [   0.0003927300000000,  0.0001381400000000,  0.0003355200000000 ]  - [   0.0003944300000000,  0.0000724300000000,  0.0006453500000000 ]  - [   0.0003927300000000, -0.0001381400000000,  0.0003355200000000 ]  - [  -0.0008691600000000,  0.0000137400000000, -0.0006393900000000 ]  - [   0.0001647900000000,  0.0000352400000000, -0.0003629400000000 ]  - [  -0.0008691600000000, -0.0000137400000000, -0.0006393900000000 ]  - [   0.0001647900000000, -0.0000352400000000, -0.0003629400000000 ]  - [  -0.0007039200000000,  0.0000000000000000, -0.0003896700000000 ]  - [   0.0001338800000000,  0.0000000000000000, -0.0003793100000000 ]  - [   0.0005923900000000,  0.0000777500000000,  0.0002210600000000 ]  - [   0.0003193900000000, -0.0000374800000000, -0.0002699100000000 ]  - [   0.0005923900000000, -0.0000777500000000,  0.0002210600000000 ]  - [   0.0003193900000000,  0.0000374800000000, -0.0002699100000000 ]  - [   0.0006253300000000,  0.0000000000000000, -0.0000656000000000 ]  - [   0.0003512100000000,  0.0000000000000000, -0.0002280100000000 ]  - [  -0.0006694500000000,  0.0000000000000000,  0.0001654200000000 ]  - [  -0.0003971600000000,  0.0000000000000000, -0.0000533100000000 ]  - [  -0.0006564100000000,  0.0000318100000000,  0.0001332000000000 ]  - [  -0.0003983700000000, -0.0000264600000000, -0.0000201100000000 ]  - [  -0.0006564100000000, -0.0000318100000000,  0.0001332000000000 ]  - [  -0.0003983700000000,  0.0000264600000000, -0.0000201100000000 ]  - [   0.0090291900000000,  0.0039860700000000,  0.0031802500000000 ]  - [   0.0001289900000000,  0.0000289900000000,  0.0002167200000000 ]  - [   0.0090291900000000, -0.0039860700000000,  0.0031802500000000 ]  - [   0.0001289900000000, -0.0000289900000000,  0.0002167200000000 ]  - [   0.0012187500000000,  0.0000000000000000,  0.0001844700000000 ]  - [   0.0001572500000000,  0.0000000000000000,  0.0002324900000000 ]  - [   0.0023853600000000,  0.0000000000000000, -0.0041836900000000 ]  - [  -0.0009546600000000,  0.0000000000000000, -0.0001368000000000 ]  - [   0.0002537400000000,  0.0006032800000000,  0.0004854400000000 ]  - [  -0.0008794200000000,  0.0000111500000000, -0.0000815300000000 ]  - [   0.0002537400000000, -0.0006032800000000,  0.0004854400000000 ]  - [  -0.0008794200000000, -0.0000111500000000, -0.0000815300000000 ]  - [  -0.0003260500000000, -0.0001714700000000, -0.0013632900000000 ]  - [  -0.0004763400000000,  0.0000111600000000, -0.0013297900000000 ]  - [  -0.0003260500000000,  0.0001714700000000, -0.0013632900000000 ]  - [  -0.0004763400000000, -0.0000111600000000, -0.0013297900000000 ]  - [  -0.0002242800000000,  0.0000000000000000, -0.0014554200000000 ]  - [  -0.0004151600000000,  0.0000000000000000, -0.0013475700000000 ]  - [   0.0009353100000000,  0.0000000000000000,  0.0014514900000000 ]  - [   0.0000600000000000,  0.0000000000000000,  0.0014111400000000 ]  - [   0.0006424700000000,  0.0000437500000000,  0.0013291700000000 ]  - [   0.0000651500000000,  0.0000070500000000,  0.0014122800000000 ]  - [   0.0006424700000000, -0.0000437500000000,  0.0013291700000000 ]  - [   0.0000651500000000, -0.0000070500000000,  0.0014122800000000 ]  - [   0.0084901700000000, -0.0059429800000000,  0.0055955600000000 ]  - [  -0.0007171200000000, -0.0000628300000000,  0.0013294400000000 ]  - [   0.0084901700000000,  0.0059429800000000,  0.0055955600000000 ]  - [  -0.0007171200000000,  0.0000628300000000,  0.0013294400000000 ]  - [   0.0003381700000000,  0.0000000000000000,  0.0016442800000000 ]  - [  -0.0006626300000000,  0.0000000000000000,  0.0012926000000000 ]  - [  -0.0010857800000000,  0.0000000000000000, -0.0012629400000000 ]  - [  -0.0001158000000000,  0.0000000000000000, -0.0016901700000000 ]  - [  -0.0002249200000000,  0.0004904400000000, -0.0011080000000000 ]  - [  -0.0000292200000000, -0.0002664100000000, -0.0015871700000000 ]  - [  -0.0002249200000000, -0.0004904400000000, -0.0011080000000000 ]  - [  -0.0000292200000000,  0.0002664100000000, -0.0015871700000000 ]  - [   0.0008543200000000, -0.0000468000000000,  0.0029854600000000 ]  - [  -0.0004222500000000, -0.0000374700000000,  0.0031956300000000 ]  - [   0.0008543200000000,  0.0000468000000000,  0.0029854600000000 ]  - [  -0.0004222500000000,  0.0000374700000000,  0.0031956300000000 ]  - [   0.0008966700000000,  0.0000000000000000,  0.0027980600000000 ]  - [  -0.0004160700000000,  0.0000000000000000,  0.0031999100000000 ]  - [   0.0000085700000000,  0.0000000000000000, -0.0035686100000000 ]  - [  -0.0006481700000000,  0.0000000000000000, -0.0027323100000000 ]  - [   0.0002299400000000, -0.0000273400000000, -0.0035053400000000 ]  - [  -0.0005590600000000, -0.0001958600000000, -0.0027785400000000 ]  - [   0.0002299400000000,  0.0000273400000000, -0.0035053400000000 ]  - [  -0.0005590600000000,  0.0001958600000000, -0.0027785400000000 ]  - [  -0.0004098900000000, -0.0002674800000000, -0.0025786500000000 ]  - [  -0.0004481600000000,  0.0001179600000000, -0.0032563700000000 ]  - [  -0.0004098900000000,  0.0002674800000000, -0.0025786500000000 ]  - [  -0.0004481600000000, -0.0001179600000000, -0.0032563700000000 ]  - [   0.0000703600000000,  0.0000000000000000, -0.0028533900000000 ]  - [  -0.0007578600000000,  0.0000000000000000, -0.0032790900000000 ]  - [   0.0060816000000000,  0.0000000000000000, -0.0053332100000000 ]  - [  -0.0006515600000000,  0.0000000000000000,  0.0029644000000000 ]  - [   0.0013170400000000, -0.0002330400000000,  0.0033909600000000 ]  - [  -0.0006560600000000,  0.0000725000000000,  0.0029447900000000 ]  - [   0.0013170400000000,  0.0002330400000000,  0.0033909600000000 ]  - [  -0.0006560600000000, -0.0000725000000000,  0.0029447900000000 ]  - [  -0.0006208100000000,  0.0000000000000000,  0.0000069400000000 ]  - [  -0.0003527200000000,  0.0000000000000000, -0.0025511100000000 ]  - [  -0.0008029300000000,  0.0005582200000000, -0.0006934100000000 ]  - [  -0.0005816700000000, -0.0001096400000000, -0.0023377700000000 ]  - [  -0.0008029300000000, -0.0005582200000000, -0.0006934100000000 ]  - [  -0.0005816700000000,  0.0001096400000000, -0.0023377700000000 ]  - [   0.0020809400000000,  0.0001463100000000,  0.0024201100000000 ]  - [   0.0031743100000000, -0.0011767500000000,  0.0003707400000000 ]  - [   0.0020809400000000, -0.0001463100000000,  0.0024201100000000 ]  - [   0.0031743100000000,  0.0011767500000000,  0.0003707400000000 ]  - [   0.0016404300000000,  0.0000000000000000,  0.0022870900000000 ]  - [   0.0010831100000000,  0.0000000000000000,  0.0016613300000000 ]  - [  -0.0015963700000000,  0.0000000000000000,  0.0002070000000000 ]  - [  -0.0006506700000000,  0.0000000000000000,  0.0022200400000000 ]  - [  -0.0016549100000000, -0.0001593800000000,  0.0017904500000000 ]  - [  -0.0006194400000000, -0.0000125500000000,  0.0022338600000000 ]  - [  -0.0016549100000000,  0.0001593800000000,  0.0017904500000000 ]  - [  -0.0006194400000000,  0.0000125500000000,  0.0022338600000000 ]  - [  -0.0006416600000000, -0.0003465600000000, -0.0008195300000000 ]  - [   0.0017227300000000, -0.0000224100000000, -0.0020605600000000 ]  - [  -0.0006416600000000,  0.0003465600000000, -0.0008195300000000 ]  - [   0.0017227300000000,  0.0000224100000000, -0.0020605600000000 ]  - [   0.0003649300000000,  0.0000000000000000, -0.0018537900000000 ]  - [   0.0017116300000000,  0.0000000000000000, -0.0020365600000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0423129900000000,  0.0000000000000000, -0.0043926000000000 ]  - [  -0.0004632000000000,  0.0000000000000000, -0.0003568500000000 ]  - [   0.0065979600000000,  0.0001471200000000,  0.0018114500000000 ]  - [  -0.0004247000000000,  0.0000061600000000, -0.0003831000000000 ]  - [   0.0065979600000000, -0.0001471200000000,  0.0018114500000000 ]  - [  -0.0004247000000000, -0.0000061600000000, -0.0003831000000000 ]  - [  -0.0031582400000000, -0.0023654400000000,  0.0030452200000000 ]  - [  -0.0009987900000000,  0.0002073100000000,  0.0002870200000000 ]  - [  -0.0031582400000000,  0.0023654400000000,  0.0030452200000000 ]  - [  -0.0009987900000000, -0.0002073100000000,  0.0002870200000000 ]  - [  -0.0002226900000000,  0.0000000000000000,  0.0009652700000000 ]  - [  -0.0009046900000000,  0.0000000000000000,  0.0003940000000000 ]  - [  -0.0000005400000000,  0.0000000000000000,  0.0000723300000000 ]  - [  -0.0000019700000000,  0.0000000000000000,  0.0005885000000000 ]  - [   0.0000644000000000,  0.0000726100000000,  0.0001878600000000 ]  - [   0.0000641900000000, -0.0001391200000000,  0.0004968100000000 ]  - [   0.0000644000000000, -0.0000726100000000,  0.0001878600000000 ]  - [   0.0000641900000000,  0.0001391200000000,  0.0004968100000000 ]  - [   0.0004186300000000, -0.0000144100000000, -0.0001926500000000 ]  - [  -0.0006169800000000, -0.0000354400000000, -0.0004707100000000 ]  - 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