# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7823372b-43df-4219-adf8-d8ca8c491585/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 TmClO / R-3m (166) / materials id 772295](https://mdr.nims.go.jp/datasets/ba400e5f-4a35-401c-9848-ac90a3e32520)

## 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: "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:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.848003740000002,     1.066945456666666,     9.575856909999990 ] # a  - [    -1.848003739999998,     1.066945456666666,     9.575856909999990 ] # b  - [     0.000000000000002,    -2.133890913333334,     9.575856909999990 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.284862670000000,  0.284862660000002,  0.284862670000000 ]    mass: 168.934210  - symbol: Tm # 2    coordinates: [  0.715137330000000,  0.715137340000001,  0.715137330000000 ]    mass: 168.934210  - symbol: Cl # 3    coordinates: [  0.107800640000000,  0.107800630000001,  0.107800640000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.892199360000000,  0.892199370000002,  0.892199360000000 ]    mass: 35.453000  - symbol: O  # 5    coordinates: [  0.362201870000000,  0.362201870000001,  0.362201870000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.637798130000000,  0.637798130000002,  0.637798130000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.270562222996367,     0.156209172292053,     0.034809765482736 ] # a*  - [    -0.270562222996367,     0.156209172292053,     0.034809765482736 ] # b*  - [    -0.000000000000000,    -0.312418344584106,     0.034809765482736 ] # c*unit_cell:  lattice:  - [     3.696007480000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.848003740000000,     3.200836370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.727570730000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.618196000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.381804000000000 ]    mass: 168.934210    reduced_to: 2  - symbol: Tm # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.951529330000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.715137330000000 ]    mass: 168.934210    reduced_to: 2  - symbol: Tm # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.284862670000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.048470670000000 ]    mass: 168.934210    reduced_to: 2  - symbol: Cl # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.441133970000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.558866030000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.774467300000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.892199370000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.107800630000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.225532700000000 ]    mass: 35.453000    reduced_to: 8  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.362201870000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.637798130000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.695535200000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.971131460000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.028868540000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.304464800000000 ]    mass: 15.999400    reduced_to: 14supercell:  lattice:  - [     7.392014960000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.696007480000000,     6.401672740000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.727570730000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.333333335000000,  0.166666665000000,  0.618196000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.833333335000000,  0.166666665000000,  0.618196000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 3    coordinates: [  0.333333335000000,  0.666666665000000,  0.618196000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 4    coordinates: [  0.833333335000000,  0.666666665000000,  0.618196000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.381804000000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.381804000000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.381804000000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.381804000000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 9    coordinates: [  0.166666665000000,  0.333333335000000,  0.951529330000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 10    coordinates: [  0.666666665000000,  0.333333335000000,  0.951529330000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 11    coordinates: [  0.166666665000000,  0.833333335000000,  0.951529330000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 12    coordinates: [  0.666666665000000,  0.833333335000000,  0.951529330000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.715137330000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.715137330000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.715137330000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.715137330000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.284862670000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.284862670000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.284862670000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.284862670000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.048470670000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.048470670000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.048470670000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.048470670000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Cl # 25    coordinates: [  0.333333335000000,  0.166666665000000,  0.441133970000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.833333335000000,  0.166666665000000,  0.441133970000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.333333335000000,  0.666666665000000,  0.441133970000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 28    coordinates: [  0.833333335000000,  0.666666665000000,  0.441133970000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 29    coordinates: [  0.166666665000000,  0.333333335000000,  0.558866030000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.666666665000000,  0.333333335000000,  0.558866030000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 31    coordinates: [  0.166666665000000,  0.833333335000000,  0.558866030000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 32    coordinates: [  0.666666665000000,  0.833333335000000,  0.558866030000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 33    coordinates: [  0.166666665000000,  0.333333335000000,  0.774467300000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 34    coordinates: [  0.666666665000000,  0.333333335000000,  0.774467300000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 35    coordinates: [  0.166666665000000,  0.833333335000000,  0.774467300000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 36    coordinates: [  0.666666665000000,  0.833333335000000,  0.774467300000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.892199370000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.892199370000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.892199370000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.892199370000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.107800630000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.107800630000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.107800630000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.107800630000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 45    coordinates: [  0.333333335000000,  0.166666665000000,  0.225532700000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 46    coordinates: [  0.833333335000000,  0.166666665000000,  0.225532700000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 47    coordinates: [  0.333333335000000,  0.666666665000000,  0.225532700000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 48    coordinates: [  0.833333335000000,  0.666666665000000,  0.225532700000000 ]    mass: 35.453000    reduced_to: 29  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.362201870000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.362201870000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.362201870000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.362201870000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.637798130000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.637798130000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.637798130000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.637798130000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.333333335000000,  0.166666665000000,  0.695535200000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 58    coordinates: [  0.833333335000000,  0.166666665000000,  0.695535200000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 59    coordinates: [  0.333333335000000,  0.666666665000000,  0.695535200000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 60    coordinates: [  0.833333335000000,  0.666666665000000,  0.695535200000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 61    coordinates: [  0.333333335000000,  0.166666665000000,  0.971131460000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 62    coordinates: [  0.833333335000000,  0.166666665000000,  0.971131460000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 63    coordinates: [  0.333333335000000,  0.666666665000000,  0.971131460000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 64    coordinates: [  0.833333335000000,  0.666666665000000,  0.971131460000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 65    coordinates: [  0.166666665000000,  0.333333335000000,  0.028868540000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 66    coordinates: [  0.666666665000000,  0.333333335000000,  0.028868540000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 67    coordinates: [  0.166666665000000,  0.833333335000000,  0.028868540000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 68    coordinates: [  0.666666665000000,  0.833333335000000,  0.028868540000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 69    coordinates: [  0.166666665000000,  0.333333335000000,  0.304464800000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 70    coordinates: [  0.666666665000000,  0.333333335000000,  0.304464800000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 71    coordinates: [  0.166666665000000,  0.833333335000000,  0.304464800000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 72    coordinates: [  0.666666665000000,  0.833333335000000,  0.304464800000000 ]    mass: 15.999400    reduced_to: 53born_effective_charge:- # 1 (Tm)  - [  3.704890600000001, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  3.704890600000001, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.463125790000000 ]- # 2 (Tm)  - [  3.704890600000001,  0.000000000000000, -0.000000000000001 ]  - [  0.000000000000000,  3.704890600000001, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.463125790000000 ]- # 3 (Cl)  - [ -1.184413620000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.184413620000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -0.796582920000000 ]- # 4 (Cl)  - [ -1.184413620000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.184413620000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -0.796582920000000 ]- # 5 (O)  - [ -2.520476970000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.520476970000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.666542860000000 ]- # 6 (O)  - [ -2.520476970000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.520476970000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.666542860000000 ]dielectric_constant:  - [  3.660187990000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.660187990000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.080792760000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1524749400000000,  0.0009041000000000, -0.0003236300000000 ]  - [   0.0513417000000000,  0.0000078300000000,  0.0001849200000000 ]  - [   0.0031725800000000, -0.0278963100000000, -0.0081133400000000 ]  - [   0.0030505500000000,  0.0277915500000000,  0.0085208200000000 ]  - [   0.0000039400000000,  0.0002865100000000,  0.0001429000000000 ]  - [  -0.0000031600000000, -0.0002908000000000, -0.0005017600000000 ]  - [   0.0005004100000000,  0.0000037400000000, -0.0001794200000000 ]  - [  -0.0005030400000000, -0.0000004100000000, -0.0001867300000000 ]  - [  -0.0000115400000000, -0.0000149500000000,  0.0001716600000000 ]  - [   0.0000121200000000,  0.0000054300000000,  0.0001851900000000 ]  - [  -0.0000173500000000, -0.0000021500000000,  0.0001781600000000 ]  - [   0.0000178800000000,  0.0000115100000000,  0.0001834300000000 ]  - [   0.0023419200000000,  0.0015226300000000, -0.0182464800000000 ]  - [   0.0022634000000000, -0.0015386500000000,  0.0180605200000000 ]  - [  -0.0009860900000000,  0.0000162100000000, -0.0001541200000000 ]  - [  -0.0003481800000000, -0.0000456200000000, -0.0002391800000000 ]  - [  -0.0000061100000000, -0.0000006500000000,  0.0001454900000000 ]  - [   0.0000058300000000, -0.0000060800000000,  0.0002050000000000 ]  - [   0.0000043600000000,  0.0000001100000000,  0.0001692600000000 ]  - [  -0.0000049500000000,  0.0000068700000000,  0.0001760100000000 ]  - [   0.0000044800000000, -0.0000032600000000, -0.0001806500000000 ]  - [  -0.0000040400000000, -0.0000043500000000, -0.0001932500000000 ]  - [   0.0000003500000000,  0.0000062500000000, -0.0001742100000000 ]  - [  -0.0000011100000000,  0.0000021500000000, -0.0001934900000000 ]  - [   0.0001034300000000,  0.0000002000000000,  0.0001456300000000 ]  - [  -0.0001083400000000,  0.0000001100000000,  0.0001463200000000 ]  - [   0.0000032800000000,  0.0000644000000000, -0.0001500100000000 ]  - 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