# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/03744672-f82f-465d-a1be-80fb158eb597/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 Rb3B12H12Cl / R-3m (166) / materials id 24798](https://mdr.nims.go.jp/datasets/f75319ce-880c-4ac6-908e-9fb766718a88)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.971462010000005,     2.870274929999997,     3.745116676666663 ] # a  - [    -4.971462009999994,     2.870274929999997,     3.745116676666663 ] # b  - [     0.000000000000005,    -5.740549860000003,     3.745116676666663 ] # c  points:  - symbol: H  # 1    coordinates: [  0.279627340000000,  0.784626150000002,  0.784626140000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.784626140000000,  0.784626150000002,  0.279627340000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.784626140000000,  0.279627350000002,  0.784626140000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.215373860000000,  0.720372650000001,  0.215373860000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.591917040000000,  0.897653060000002,  0.897653050000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.897653050000000,  0.897653060000002,  0.591917040000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.897653050000000,  0.591917050000002,  0.897653050000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.102346950000000,  0.408082950000000,  0.102346950000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.408082960000000,  0.102346940000001,  0.102346950000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.102346950000000,  0.102346940000000,  0.408082960000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.720372660000000,  0.215373850000001,  0.215373860000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.215373860000000,  0.215373850000001,  0.720372660000000 ]    mass: 1.007940  - symbol: B  # 13    coordinates: [  0.124498170000000,  0.836122470000001,  0.124498170000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.875501830000000,  0.163877530000002,  0.875501830000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.875501830000000,  0.875501820000002,  0.163877540000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.163877540000000,  0.875501820000002,  0.875501830000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.237678790000000,  0.059867400000000,  0.059867420000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.059867420000000,  0.059867400000000,  0.237678790000000 ]    mass: 10.811000  - symbol: B  # 19    coordinates: [  0.059867420000000,  0.237678770000000,  0.059867420000000 ]    mass: 10.811000  - symbol: B  # 20    coordinates: [  0.940132580000000,  0.762321230000003,  0.940132580000000 ]    mass: 10.811000  - symbol: B  # 21    coordinates: [  0.762321210000000,  0.940132600000003,  0.940132580000000 ]    mass: 10.811000  - symbol: B  # 22    coordinates: [  0.940132580000000,  0.940132600000003,  0.762321210000000 ]    mass: 10.811000  - symbol: B  # 23    coordinates: [  0.836122460000000,  0.124498180000001,  0.124498170000000 ]    mass: 10.811000  - symbol: B  # 24    coordinates: [  0.124498170000000,  0.124498180000001,  0.836122460000000 ]    mass: 10.811000  - symbol: Cl # 25    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 35.453000  - symbol: Rb # 26    coordinates: [  0.500000000000000,  0.499999990000001,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 27    coordinates: [  0.500000000000000,  0.000000010000002,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 28    coordinates: [  0.000000000000000,  0.499999990000001,  0.500000000000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.100574036167683,     0.058066446849629,     0.089004792670443 ] # a*  - [    -0.100574036167683,     0.058066446849629,     0.089004792670443 ] # b*  - [    -0.000000000000000,    -0.116132893699257,     0.089004792670443 ] # c*unit_cell:  lattice:  - [     9.942924020000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.971462010000000,     8.610824790000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.235350029999999 ] # c  points:  - symbol: H  # 1    coordinates: [  0.663334130000000,  0.831667070000000,  0.616293210000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.168332930000000,  0.336665870000000,  0.616293210000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.168332930000000,  0.831667070000000,  0.616293210000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.831667070000000,  0.168332930000000,  0.383706790000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.796175990000000,  0.898088000000000,  0.795741050000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.101912000000000,  0.203824010000000,  0.795741050000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.101912000000000,  0.898088000000000,  0.795741050000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.898088000000000,  0.101912000000000,  0.204258950000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.203824010000000,  0.101912000000000,  0.204258950000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.898088000000000,  0.796175990000000,  0.204258950000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.336665870000000,  0.168332930000000,  0.383706790000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.831667070000000,  0.663334130000000,  0.383706790000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.330000800000000,  0.165000400000000,  0.949626540000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.834999600000000,  0.669999200000000,  0.949626540000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 15    coordinates: [  0.834999600000000,  0.165000400000000,  0.949626540000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 16    coordinates: [  0.498333740000000,  0.501666260000000,  0.717040130000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 17    coordinates: [  0.462842650000000,  0.231421340000000,  0.129074380000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 18    coordinates: [  0.768578660000000,  0.537157350000000,  0.129074380000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 19    coordinates: [  0.768578660000000,  0.231421340000000,  0.129074380000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 20    coordinates: [  0.564754670000000,  0.435245330000000,  0.537592290000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 21    coordinates: [  0.870490680000000,  0.435245330000000,  0.537592290000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.564754670000000,  0.129509320000000,  0.537592290000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.003332540000000,  0.501666260000000,  0.717040130000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.498333740000000,  0.996667460000000,  0.717040130000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.996667460000000,  0.498333740000000,  0.282959870000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 26    coordinates: [  0.501666260000000,  0.003332540000000,  0.282959870000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 27    coordinates: [  0.501666260000000,  0.498333740000000,  0.282959870000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 28    coordinates: [  0.165000400000000,  0.834999600000000,  0.050373460000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 29    coordinates: [  0.129509320000000,  0.564754670000000,  0.462407710000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 30    coordinates: [  0.435245330000000,  0.870490680000000,  0.462407710000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 31    coordinates: [  0.435245330000000,  0.564754670000000,  0.462407710000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 32    coordinates: [  0.231421340000000,  0.768578660000000,  0.870925620000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 33    coordinates: [  0.537157350000000,  0.768578660000000,  0.870925620000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 34    coordinates: [  0.231421340000000,  0.462842650000000,  0.870925620000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 35    coordinates: [  0.669999200000000,  0.834999600000000,  0.050373460000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 36    coordinates: [  0.165000400000000,  0.330000800000000,  0.050373460000000 ]    mass: 1.007940    reduced_to: 12  - symbol: B  # 37    coordinates: [  0.762791900000000,  0.237208100000000,  0.361706270000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 38    coordinates: [  0.237208100000000,  0.762791900000000,  0.638293730000000 ]    mass: 10.811000    reduced_to: 38  - symbol: B  # 39    coordinates: [  0.237208100000000,  0.474416190000000,  0.638293730000000 ]    mass: 10.811000    reduced_to: 39  - symbol: B  # 40    coordinates: [  0.525583810000000,  0.762791900000000,  0.638293730000000 ]    mass: 10.811000    reduced_to: 40  - symbol: B  # 41    coordinates: [  0.118540920000000,  0.059270450000000,  0.119137870000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 42    coordinates: [  0.940729550000000,  0.881459080000000,  0.119137870000000 ]    mass: 10.811000    reduced_to: 42  - symbol: B  # 43    coordinates: [  0.940729550000000,  0.059270450000000,  0.119137870000000 ]    mass: 10.811000    reduced_to: 43  - symbol: B  # 44    coordinates: [  0.059270450000000,  0.940729550000000,  0.880862130000000 ]    mass: 10.811000    reduced_to: 44  - symbol: B  # 45    coordinates: [  0.881459080000000,  0.940729550000000,  0.880862130000000 ]    mass: 10.811000    reduced_to: 45  - symbol: B  # 46    coordinates: [  0.059270450000000,  0.118540920000000,  0.880862130000000 ]    mass: 10.811000    reduced_to: 46  - symbol: B  # 47    coordinates: [  0.474416190000000,  0.237208100000000,  0.361706270000000 ]    mass: 10.811000    reduced_to: 47  - symbol: B  # 48    coordinates: [  0.762791900000000,  0.525583810000000,  0.361706270000000 ]    mass: 10.811000    reduced_to: 48  - symbol: B  # 49    coordinates: [  0.429458570000000,  0.570541430000000,  0.695039610000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 50    coordinates: [  0.903874760000000,  0.096125240000000,  0.971627060000000 ]    mass: 10.811000    reduced_to: 38  - symbol: B  # 51    coordinates: [  0.903874760000000,  0.807749530000000,  0.971627060000000 ]    mass: 10.811000    reduced_to: 39  - symbol: B  # 52    coordinates: [  0.192250470000000,  0.096125240000000,  0.971627060000000 ]    mass: 10.811000    reduced_to: 40  - symbol: B  # 53    coordinates: [  0.785207590000000,  0.392603790000000,  0.452471210000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 54    coordinates: [  0.607396210000000,  0.214792410000000,  0.452471210000000 ]    mass: 10.811000    reduced_to: 42  - symbol: B  # 55    coordinates: [  0.607396210000000,  0.392603790000000,  0.452471210000000 ]    mass: 10.811000    reduced_to: 43  - symbol: B  # 56    coordinates: [  0.725937120000000,  0.274062880000000,  0.214195460000000 ]    mass: 10.811000    reduced_to: 44  - symbol: B  # 57    coordinates: [  0.548125740000000,  0.274062880000000,  0.214195460000000 ]    mass: 10.811000    reduced_to: 45  - symbol: B  # 58    coordinates: [  0.725937120000000,  0.451874260000000,  0.214195460000000 ]    mass: 10.811000    reduced_to: 46  - symbol: B  # 59    coordinates: [  0.141082860000000,  0.570541430000000,  0.695039610000000 ]    mass: 10.811000    reduced_to: 47  - symbol: B  # 60    coordinates: [  0.429458570000000,  0.858917140000000,  0.695039610000000 ]    mass: 10.811000    reduced_to: 48  - symbol: B  # 61    coordinates: [  0.096125240000000,  0.903874760000000,  0.028372940000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 62    coordinates: [  0.570541430000000,  0.429458570000000,  0.304960390000000 ]    mass: 10.811000    reduced_to: 38  - symbol: B  # 63    coordinates: [  0.570541430000000,  0.141082860000000,  0.304960390000000 ]    mass: 10.811000    reduced_to: 39  - symbol: B  # 64    coordinates: [  0.858917140000000,  0.429458570000000,  0.304960390000000 ]    mass: 10.811000    reduced_to: 40  - symbol: B  # 65    coordinates: [  0.451874260000000,  0.725937120000000,  0.785804540000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 66    coordinates: [  0.274062880000000,  0.548125740000000,  0.785804540000000 ]    mass: 10.811000    reduced_to: 42  - symbol: B  # 67    coordinates: [  0.274062880000000,  0.725937120000000,  0.785804540000000 ]    mass: 10.811000    reduced_to: 43  - symbol: B  # 68    coordinates: [  0.392603790000000,  0.607396210000000,  0.547528790000000 ]    mass: 10.811000    reduced_to: 44  - symbol: B  # 69    coordinates: [  0.214792410000000,  0.607396210000000,  0.547528790000000 ]    mass: 10.811000    reduced_to: 45  - symbol: B  # 70    coordinates: [  0.392603790000000,  0.785207590000000,  0.547528790000000 ]    mass: 10.811000    reduced_to: 46  - symbol: B  # 71    coordinates: [  0.807749530000000,  0.903874760000000,  0.028372940000000 ]    mass: 10.811000    reduced_to: 47  - symbol: B  # 72    coordinates: [  0.096125240000000,  0.192250470000000,  0.028372940000000 ]    mass: 10.811000    reduced_to: 48  - symbol: Cl # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 74    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 75    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Rb # 76    coordinates: [  0.166666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 76  - symbol: Rb # 77    coordinates: [  0.833333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 77  - symbol: Rb # 78    coordinates: [  0.666666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 78  - symbol: Rb # 79    coordinates: [  0.833333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 76  - symbol: Rb # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 77  - symbol: Rb # 81    coordinates: [  0.333333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 78  - symbol: Rb # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 76  - symbol: Rb # 83    coordinates: [  0.166666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 77  - symbol: Rb # 84    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 78supercell:  lattice:  - [     9.942924020000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.971462010000000,     8.610824790000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.235350029999999 ] # c  points:  - symbol: H  # 1    coordinates: [  0.663334130000000,  0.831667070000000,  0.616293210000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.168332930000000,  0.336665870000000,  0.616293210000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.168332930000000,  0.831667070000000,  0.616293210000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.831667070000000,  0.168332930000000,  0.383706790000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.796175990000000,  0.898088000000000,  0.795741050000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.101912000000000,  0.203824010000000,  0.795741050000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.101912000000000,  0.898088000000000,  0.795741050000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.898088000000000,  0.101912000000000,  0.204258950000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.203824010000000,  0.101912000000000,  0.204258950000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.898088000000000,  0.796175990000000,  0.204258950000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.336665870000000,  0.168332930000000,  0.383706790000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.831667070000000,  0.663334130000000,  0.383706790000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.330000800000000,  0.165000400000000,  0.949626540000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.834999600000000,  0.669999200000000,  0.949626540000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 15    coordinates: [  0.834999600000000,  0.165000400000000,  0.949626540000000 ]    mass: 1.007940    reduced_to: 3  - 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