# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/714ba56c-efa7-4fee-8a46-3d8d3c267a4d/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 Li2MgBr4 / Cmmm (65) / materials id 29009](https://mdr.nims.go.jp/datasets/d51729c6-0ffe-4eb5-8fd9-4074de98fb62)

## 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: "Cmmm"  number: 65  Hall_symbol: "-C 2 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     3.845965930000000,    -5.436801265000000,     0.000000000000000 ] # a  - [     3.845965930000000,     5.436801265000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.821719690000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Mg # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Br # 4    coordinates: [  0.758485750000000,  0.758485750000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 5    coordinates: [  0.241514250000000,  0.241514250000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.755773050000000,  0.244226950000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.244226950000000,  0.755773050000000,  0.000000000000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.130006351876341,    -0.091965840873898,     0.000000000000000 ] # a*  - [     0.130006351876341,     0.091965840873898,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.261662309409197 ] # c*unit_cell:  lattice:  - [     7.691931860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.873602529999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.821719690000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Mg # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Br # 7    coordinates: [  0.758485750000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.241514250000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.500000000000000,  0.744226950000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.500000000000000,  0.255773050000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.258485750000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 12    coordinates: [  0.741514250000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 13    coordinates: [  0.000000000000000,  0.244226950000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 14    coordinates: [  0.000000000000000,  0.755773050000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 10supercell:  lattice:  - [    15.383863720000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.873602529999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.465159070000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.125000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.625000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.125000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.625000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.125000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.625000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.375000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.875000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.375000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 10    coordinates: [  0.875000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 11    coordinates: [  0.375000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 12    coordinates: [  0.875000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 13    coordinates: [  0.375000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.875000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 15    coordinates: [  0.375000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.875000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 17    coordinates: [  0.375000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.875000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.125000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 20    coordinates: [  0.625000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 21    coordinates: [  0.125000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 22    coordinates: [  0.625000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 23    coordinates: [  0.125000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 24    coordinates: [  0.625000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 7  - symbol: Mg # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 31    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 33    coordinates: [  0.250000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 34    coordinates: [  0.750000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 35    coordinates: [  0.250000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 36    coordinates: [  0.750000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 24.305000    reduced_to: 25  - symbol: Br # 37    coordinates: [  0.379242875000000,  0.000000000000000,  0.166666666666667 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.879242875000000,  0.000000000000000,  0.166666666666667 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.379242875000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 40    coordinates: [  0.879242875000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 41    coordinates: [  0.379242875000000,  0.000000000000000,  0.833333333333333 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 42    coordinates: [  0.879242875000000,  0.000000000000000,  0.833333333333333 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 43    coordinates: [  0.120757125000000,  0.000000000000000,  0.166666666666667 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 44    coordinates: [  0.620757125000000,  0.000000000000000,  0.166666666666667 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 45    coordinates: [  0.120757125000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 46    coordinates: [  0.620757125000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 47    coordinates: [  0.120757125000000,  0.000000000000000,  0.833333333333333 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 48    coordinates: [  0.620757125000000,  0.000000000000000,  0.833333333333333 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 49    coordinates: [  0.250000000000000,  0.744226950000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.750000000000000,  0.744226950000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.250000000000000,  0.744226950000000,  0.333333333333333 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.750000000000000,  0.744226950000000,  0.333333333333333 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.250000000000000,  0.744226950000000,  0.666666666666667 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 54    coordinates: [  0.750000000000000,  0.744226950000000,  0.666666666666667 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 55    coordinates: [  0.250000000000000,  0.255773050000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 56    coordinates: [  0.750000000000000,  0.255773050000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 57    coordinates: [  0.250000000000000,  0.255773050000000,  0.333333333333333 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 58    coordinates: [  0.750000000000000,  0.255773050000000,  0.333333333333333 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 59    coordinates: [  0.250000000000000,  0.255773050000000,  0.666666666666667 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 60    coordinates: [  0.750000000000000,  0.255773050000000,  0.666666666666667 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 61    coordinates: [  0.129242875000000,  0.500000000000000,  0.166666666666667 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 62    coordinates: [  0.629242875000000,  0.500000000000000,  0.166666666666667 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 63    coordinates: [  0.129242875000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 64    coordinates: [  0.629242875000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 65    coordinates: [  0.129242875000000,  0.500000000000000,  0.833333333333333 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 66    coordinates: [  0.629242875000000,  0.500000000000000,  0.833333333333333 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 67    coordinates: [  0.370757125000000,  0.500000000000000,  0.166666666666667 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 68    coordinates: [  0.870757125000000,  0.500000000000000,  0.166666666666667 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 69    coordinates: [  0.370757125000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 70    coordinates: [  0.870757125000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 71    coordinates: [  0.370757125000000,  0.500000000000000,  0.833333333333333 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 72    coordinates: [  0.870757125000000,  0.500000000000000,  0.833333333333333 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 73    coordinates: [  0.000000000000000,  0.244226950000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 74    coordinates: [  0.500000000000000,  0.244226950000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 75    coordinates: [  0.000000000000000,  0.244226950000000,  0.333333333333333 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 76    coordinates: [  0.500000000000000,  0.244226950000000,  0.333333333333333 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 77    coordinates: [  0.000000000000000,  0.244226950000000,  0.666666666666667 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 78    coordinates: [  0.500000000000000,  0.244226950000000,  0.666666666666667 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 79    coordinates: [  0.000000000000000,  0.755773050000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 80    coordinates: [  0.500000000000000,  0.755773050000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 81    coordinates: [  0.000000000000000,  0.755773050000000,  0.333333333333333 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 82    coordinates: [  0.500000000000000,  0.755773050000000,  0.333333333333333 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 83    coordinates: [  0.000000000000000,  0.755773050000000,  0.666666666666667 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 84    coordinates: [  0.500000000000000,  0.755773050000000,  0.666666666666667 ]    mass: 79.904000    reduced_to: 55born_effective_charge:- # 1 (Li)  - [  1.232650710000000, -0.216527870000000,  0.000000000000000 ]  - [ -0.221151640000000,  1.225450170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.235795810000000 ]- # 2 (Li)  - [  1.232650710000000,  0.216527870000000,  0.000000000000000 ]  - [  0.221151640000000,  1.225450170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.235795810000000 ]- # 3 (Mg)  - [  1.742239660000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.025335890000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.341101020000000 ]- # 4 (Br)  - [ -0.925004190000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.188185060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.172600550000000 ]- # 5 (Br)  - [ -0.925004190000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.188185060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.172600550000000 ]- # 6 (Br)  - [ -1.178766350000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.049933050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.233745760000000 ]- # 7 (Br)  - [ -1.178766350000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.049933050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.233745760000000 ]dielectric_constant:  - [  3.430977040000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.488993470000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.600393040000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0130075900000000,  0.0018082000000000,  0.0000000000000000 ]  - [   0.0005954100000000, -0.0000911200000000,  0.0000000000000000 ]  - [  -0.0023357800000000,  0.0002136400000000, -0.0000003100000000 ]  - [   0.0004960500000000, -0.0000736100000000, -0.0000001000000000 ]  - [  -0.0023357800000000,  0.0002136400000000,  0.0000003100000000 ]  - [   0.0004960500000000, -0.0000736100000000,  0.0000001000000000 ]  - [   0.0018590100000000,  0.0000528600000000,  0.0000000000000000 ]  - [   0.0018452400000000,  0.0000536700000000,  0.0000000000000000 ]  - [   0.0011462400000000,  0.0001094900000000,  0.0008439000000000 ]  - [   0.0011449600000000,  0.0001096400000000, -0.0008458500000000 ]  - [   0.0011462400000000,  0.0001094900000000, -0.0008439000000000 ]  - [   0.0011449600000000,  0.0001096400000000,  0.0008458500000000 ]  - [  -0.0000589400000000, -0.0000875700000000,  0.0000000000000000 ]  - [  -0.0000571800000000, -0.0000877900000000,  0.0000000000000000 ]  - [  -0.0000452300000000, -0.0000840500000000, -0.0000114700000000 ]  - [  -0.0000439200000000, -0.0000838900000000,  0.0000106100000000 ]  - [  -0.0000452300000000, -0.0000840500000000,  0.0000114700000000 ]  - [  -0.0000439200000000, -0.0000838900000000, -0.0000106100000000 ]  - [  -0.0000692400000000, -0.0003946900000000,  0.0000000000000000 ]  - [   0.0003406900000000,  0.0000801400000000,  0.0000000000000000 ]  - [  -0.0002603600000000, -0.0002038600000000, -0.0000008600000000 ]  - [   0.0003376900000000,  0.0000662900000000,  0.0000000600000000 ]  - [  -0.0002603600000000, -0.0002038600000000,  0.0000008600000000 ]  - [   0.0003376900000000,  0.0000662900000000, -0.0000000600000000 ]  - 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