# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6c99882e-7922-4005-9fef-3638fe81d2d3/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 LiH2BrO / Cmcm (63) / materials id 754153](https://mdr.nims.go.jp/datasets/cfd19b0a-d7da-4c89-9a30-584cc2f79d9d)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.009165410000000,    -3.917479195000000,     0.000000000000000 ] # a  - [     4.009165410000000,     3.917479195000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.770385370000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.695551170000000,  0.304448830000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.304448830000000,  0.695551170000000,  0.750000000000000 ]    mass: 6.941000  - symbol: H  # 5    coordinates: [  0.593585100000000,  0.212516100000000,  0.933213810000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.212516100000000,  0.593585100000000,  0.066786190000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.212516100000000,  0.593585100000000,  0.433213810000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.593585100000000,  0.212516100000000,  0.566786190000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.787483900000000,  0.406414900000000,  0.566786190000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.406414900000000,  0.787483900000000,  0.066786190000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.787483900000000,  0.406414900000000,  0.933213810000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.406414900000000,  0.787483900000000,  0.433213810000000 ]    mass: 1.007940  - symbol: Br # 13    coordinates: [  0.212103730000000,  0.275527990000000,  0.250000000000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.275527990000000,  0.212103730000000,  0.750000000000000 ]    mass: 79.904000  - symbol: Br # 15    coordinates: [  0.724472010000000,  0.787896270000000,  0.250000000000000 ]    mass: 79.904000  - symbol: Br # 16    coordinates: [  0.787896270000000,  0.724472010000000,  0.750000000000000 ]    mass: 79.904000  - symbol: O  # 17    coordinates: [  0.741013600000000,  0.258986400000000,  0.995480670000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.741013600000000,  0.258986400000000,  0.504519330000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.258986400000000,  0.741013600000000,  0.495480670000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.258986400000000,  0.741013600000000,  0.004519330000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.124714235724188,    -0.127633096466260,     0.000000000000000 ] # a*  - [     0.124714235724188,     0.127633096466260,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.128693745854718 ] # c*unit_cell:  lattice:  - [     8.018330819999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.834958390000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.770385370000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.304448830000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.695551170000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 7    coordinates: [  0.500000000000000,  0.804448830000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.195551170000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: H  # 9    coordinates: [  0.903050600000000,  0.309465500000000,  0.933213810000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.903050600000000,  0.690534500000000,  0.066786190000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.903050600000000,  0.690534500000000,  0.433213810000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.903050600000000,  0.309465500000000,  0.566786190000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.096949400000000,  0.309465500000000,  0.566786190000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.096949400000000,  0.690534500000000,  0.066786190000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.096949400000000,  0.309465500000000,  0.933213810000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.096949400000000,  0.690534500000000,  0.433213810000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.403050600000000,  0.809465500000000,  0.933213810000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 18    coordinates: [  0.403050600000000,  0.190534500000000,  0.066786190000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 19    coordinates: [  0.403050600000000,  0.190534500000000,  0.433213810000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 20    coordinates: [  0.403050600000000,  0.809465500000000,  0.566786190000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 21    coordinates: [  0.596949400000000,  0.809465500000000,  0.566786190000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 22    coordinates: [  0.596949400000000,  0.190534500000000,  0.066786190000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 23    coordinates: [  0.596949400000000,  0.809465500000000,  0.933213810000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 24    coordinates: [  0.596949400000000,  0.190534500000000,  0.433213810000000 ]    mass: 1.007940    reduced_to: 16  - symbol: Br # 25    coordinates: [  0.743815860000000,  0.531712130000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.743815860000000,  0.468287870000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 26  - symbol: Br # 27    coordinates: [  0.256184140000000,  0.531712130000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 28    coordinates: [  0.256184140000000,  0.468287870000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 29    coordinates: [  0.243815860000000,  0.031712130000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 30    coordinates: [  0.243815860000000,  0.968287870000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 26  - symbol: Br # 31    coordinates: [  0.756184140000000,  0.031712130000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 32    coordinates: [  0.756184140000000,  0.968287870000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 28  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.258986400000000,  0.995480670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.258986400000000,  0.504519330000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.741013600000000,  0.495480670000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.741013600000000,  0.004519330000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.758986400000000,  0.995480670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.758986400000000,  0.504519330000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.241013600000000,  0.495480670000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.241013600000000,  0.004519330000000 ]    mass: 15.999400    reduced_to: 36supercell:  lattice:  - [     8.018330819999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.834958390000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.540770739999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.304448830000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.304448830000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.695551170000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.000000000000000,  0.695551170000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 13    coordinates: [  0.500000000000000,  0.804448830000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.500000000000000,  0.804448830000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 15    coordinates: [  0.500000000000000,  0.195551170000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.500000000000000,  0.195551170000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: H  # 17    coordinates: [  0.903050600000000,  0.309465500000000,  0.466606905000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.903050600000000,  0.309465500000000,  0.966606905000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.903050600000000,  0.690534500000000,  0.033393095000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.903050600000000,  0.690534500000000,  0.533393095000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.903050600000000,  0.690534500000000,  0.216606905000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.903050600000000,  0.690534500000000,  0.716606905000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.903050600000000,  0.309465500000000,  0.283393095000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.903050600000000,  0.309465500000000,  0.783393095000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.096949400000000,  0.309465500000000,  0.283393095000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.096949400000000,  0.309465500000000,  0.783393095000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.096949400000000,  0.690534500000000,  0.033393095000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.096949400000000,  0.690534500000000,  0.533393095000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 29    coordinates: [  0.096949400000000,  0.309465500000000,  0.466606905000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.096949400000000,  0.309465500000000,  0.966606905000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 31    coordinates: [  0.096949400000000,  0.690534500000000,  0.216606905000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.096949400000000,  0.690534500000000,  0.716606905000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 33    coordinates: [  0.403050600000000,  0.809465500000000,  0.466606905000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 34    coordinates: [  0.403050600000000,  0.809465500000000,  0.966606905000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 35    coordinates: [  0.403050600000000,  0.190534500000000,  0.033393095000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 36    coordinates: [  0.403050600000000,  0.190534500000000,  0.533393095000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 37    coordinates: [  0.403050600000000,  0.190534500000000,  0.216606905000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 38    coordinates: [  0.403050600000000,  0.190534500000000,  0.716606905000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 39    coordinates: [  0.403050600000000,  0.809465500000000,  0.283393095000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 40    coordinates: [  0.403050600000000,  0.809465500000000,  0.783393095000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 41    coordinates: [  0.596949400000000,  0.809465500000000,  0.283393095000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 42    coordinates: [  0.596949400000000,  0.809465500000000,  0.783393095000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 43    coordinates: [  0.596949400000000,  0.190534500000000,  0.033393095000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 44    coordinates: [  0.596949400000000,  0.190534500000000,  0.533393095000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 45    coordinates: [  0.596949400000000,  0.809465500000000,  0.466606905000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 46    coordinates: [  0.596949400000000,  0.809465500000000,  0.966606905000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 47    coordinates: [  0.596949400000000,  0.190534500000000,  0.216606905000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 48    coordinates: [  0.596949400000000,  0.190534500000000,  0.716606905000000 ]    mass: 1.007940    reduced_to: 31  - symbol: Br # 49    coordinates: [  0.743815860000000,  0.531712130000000,  0.125000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.743815860000000,  0.531712130000000,  0.625000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.743815860000000,  0.468287870000000,  0.375000000000000 ]    mass: 79.904000    reduced_to: 51  - symbol: Br # 52    coordinates: [  0.743815860000000,  0.468287870000000,  0.875000000000000 ]    mass: 79.904000    reduced_to: 51  - symbol: Br # 53    coordinates: [  0.256184140000000,  0.531712130000000,  0.125000000000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 54    coordinates: [  0.256184140000000,  0.531712130000000,  0.625000000000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 55    coordinates: [  0.256184140000000,  0.468287870000000,  0.375000000000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 56    coordinates: [  0.256184140000000,  0.468287870000000,  0.875000000000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 57    coordinates: [  0.243815860000000,  0.031712130000000,  0.125000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 58    coordinates: [  0.243815860000000,  0.031712130000000,  0.625000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 59    coordinates: [  0.243815860000000,  0.968287870000000,  0.375000000000000 ]    mass: 79.904000    reduced_to: 51  - symbol: Br # 60    coordinates: [  0.243815860000000,  0.968287870000000,  0.875000000000000 ]    mass: 79.904000    reduced_to: 51  - symbol: Br # 61    coordinates: [  0.756184140000000,  0.031712130000000,  0.125000000000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 62    coordinates: [  0.756184140000000,  0.031712130000000,  0.625000000000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 63    coordinates: [  0.756184140000000,  0.968287870000000,  0.375000000000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 64    coordinates: [  0.756184140000000,  0.968287870000000,  0.875000000000000 ]    mass: 79.904000    reduced_to: 55  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.258986400000000,  0.497740335000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.000000000000000,  0.258986400000000,  0.997740335000000 ]    mass: 15.999400    reduced_to: 65  - 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symbol: O  # 75    coordinates: [  0.500000000000000,  0.758986400000000,  0.252259665000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 76    coordinates: [  0.500000000000000,  0.758986400000000,  0.752259665000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 77    coordinates: [  0.500000000000000,  0.241013600000000,  0.247740335000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 78    coordinates: [  0.500000000000000,  0.241013600000000,  0.747740335000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 79    coordinates: [  0.500000000000000,  0.241013600000000,  0.002259665000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 80    coordinates: [  0.500000000000000,  0.241013600000000,  0.502259665000000 ]    mass: 15.999400    reduced_to: 71displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0126446400000000,  0.0000000000000000,  0.0000000000000000 ]  - 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