# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e6338528-9968-40e9-89b0-95c59d61ba60/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 Ba3Tm4O9 / R3 (146) / materials id 14322](https://mdr.nims.go.jp/datasets/29ec345d-a142-45ff-8f28-c4aa2e053e35)

## 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: "R3"  number: 146  Hall_symbol: "R 3"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:  - [     2.996422990000003,     1.729985866666665,     8.304879799999991 ] # a  - [    -2.996423189999997,     1.729985496666665,     8.304879799999991 ] # b  - [     0.000000200000003,    -3.459971363333334,     8.304879799999991 ] # c  points:  - symbol: O  # 1    coordinates: [  0.430248030000000,  0.531370020000001,  0.960398200000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.960398200000000,  0.430248030000001,  0.531370020000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.531370020000000,  0.960398200000001,  0.430248030000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.311140720000000,  0.399564660000001,  0.874058820000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.874058820000000,  0.311140720000000,  0.399564660000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.399564660000000,  0.874058820000001,  0.311140720000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.418858780000000,  0.969328440000000,  0.866394460000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.969328460000000,  0.866394440000000,  0.418858780000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.866394460000000,  0.418858760000000,  0.969328460000000 ]    mass: 15.999400  - symbol: Ba # 10    coordinates: [  0.000138930000000,  0.000138930000000,  0.000138930000000 ]    mass: 137.327000  - symbol: Ba # 11    coordinates: [  0.836388620000000,  0.836388610000000,  0.836388620000000 ]    mass: 137.327000  - symbol: Ba # 12    coordinates: [  0.420133850000000,  0.420133860000000,  0.420133850000000 ]    mass: 137.327000  - symbol: Tm # 13    coordinates: [  0.575413340000000,  0.575413350000001,  0.575413340000000 ]    mass: 168.934210  - symbol: Tm # 14    coordinates: [  0.136195570000000,  0.136195570000000,  0.136195570000000 ]    mass: 168.934210  - symbol: Tm # 15    coordinates: [  0.260955350000000,  0.260955350000001,  0.260955350000000 ]    mass: 168.934210  - symbol: Tm # 16    coordinates: [  0.699912160000000,  0.699912150000000,  0.699912160000000 ]    mass: 168.934210  reciprocal_lattice: # without 2pi  - [     0.166865615154873,     0.096339920682269,     0.040137044889359 ] # a*  - [    -0.166865627050979,     0.096339901391286,     0.040137044889359 ] # b*  - [     0.000000011896106,    -0.192679822073556,     0.040137044889359 ] # c*unit_cell:  lattice:  - [     5.992846180000000,     0.000000370000000,     0.000000000000000 ] # a  - [    -2.996423390000000,     5.189956860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.914639399999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.122909280000000,  0.346940550000000,  0.307338750000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.653059450000000,  0.775968730000000,  0.307338750000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.224031270000000,  0.877090720000000,  0.307338750000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.116219320000000,  0.320862580000000,  0.194921400000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.679137420000000,  0.795356740000000,  0.194921400000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.204643260000000,  0.883780680000000,  0.194921400000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.333998220000000,  0.218466100000000,  0.084860560000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.884467900000000,  0.666001780000000,  0.084860560000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.781533900000000,  0.115532100000000,  0.084860560000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.789575950000000,  0.680273890000000,  0.640672080000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.319726110000000,  0.109302060000000,  0.640672080000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 12    coordinates: [  0.890697940000000,  0.210424050000000,  0.640672080000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 13    coordinates: [  0.782885980000000,  0.654195910000000,  0.528254730000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 14    coordinates: [  0.345804090000000,  0.128690070000000,  0.528254730000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 15    coordinates: [  0.871309930000000,  0.217114020000000,  0.528254730000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 16    coordinates: [  0.000664890000000,  0.551799440000000,  0.418193890000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 17    coordinates: [  0.551134570000000,  0.999335110000000,  0.418193890000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 18    coordinates: [  0.448200560000000,  0.448865430000000,  0.418193890000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 19    coordinates: [  0.456242620000000,  0.013607220000000,  0.974005410000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.986392780000000,  0.442635400000000,  0.974005410000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 21    coordinates: [  0.557364600000000,  0.543757380000000,  0.974005410000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 22    coordinates: [  0.449552650000000,  0.987529250000000,  0.861588060000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.012470750000000,  0.462023400000000,  0.861588060000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.537976600000000,  0.550447350000000,  0.861588060000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 25    coordinates: [  0.667331550000000,  0.885132770000000,  0.751527230000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 26    coordinates: [  0.217801230000000,  0.332668450000000,  0.751527230000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 27    coordinates: [  0.114867230000000,  0.782198770000000,  0.751527230000000 ]    mass: 15.999400    reduced_to: 9  - symbol: Ba # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.000138930000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.169721950000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.086800520000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 31    coordinates: [  0.666666670000000,  0.333333330000000,  0.333472270000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 32    coordinates: [  0.333333330000000,  0.666666670000000,  0.503055290000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.420133860000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.666805600000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.836388620000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 36    coordinates: [  0.666666670000000,  0.333333330000000,  0.753467190000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Tm # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.242080010000000 ]    mass: 168.934210    reduced_to: 37  - symbol: Tm # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.136195570000000 ]    mass: 168.934210    reduced_to: 38  - symbol: Tm # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.260955350000000 ]    mass: 168.934210    reduced_to: 39  - symbol: Tm # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.033245490000000 ]    mass: 168.934210    reduced_to: 40  - symbol: Tm # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.575413340000000 ]    mass: 168.934210    reduced_to: 37  - symbol: Tm # 42    coordinates: [  0.666666670000000,  0.333333330000000,  0.469528910000000 ]    mass: 168.934210    reduced_to: 38  - symbol: Tm # 43    coordinates: [  0.666666670000000,  0.333333330000000,  0.594288690000000 ]    mass: 168.934210    reduced_to: 39  - symbol: Tm # 44    coordinates: [  0.333333330000000,  0.666666670000000,  0.366578820000000 ]    mass: 168.934210    reduced_to: 40  - symbol: Tm # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.908746670000000 ]    mass: 168.934210    reduced_to: 37  - symbol: Tm # 46    coordinates: [  0.333333330000000,  0.666666670000000,  0.802862240000000 ]    mass: 168.934210    reduced_to: 38  - symbol: Tm # 47    coordinates: [  0.333333330000000,  0.666666670000000,  0.927622020000000 ]    mass: 168.934210    reduced_to: 39  - symbol: Tm # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.699912160000000 ]    mass: 168.934210    reduced_to: 40supercell:  lattice:  - [     5.992846180000000,     0.000000370000000,     0.000000000000000 ] # a  - [    -2.996423390000000,     5.189956860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.914639399999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.122909280000000,  0.346940550000000,  0.307338750000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.653059450000000,  0.775968730000000,  0.307338750000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.224031270000000,  0.877090720000000,  0.307338750000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.116219320000000,  0.320862580000000,  0.194921400000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.679137420000000,  0.795356740000000,  0.194921400000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.204643260000000,  0.883780680000000,  0.194921400000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.333998220000000,  0.218466100000000,  0.084860560000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.884467900000000,  0.666001780000000,  0.084860560000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.781533900000000,  0.115532100000000,  0.084860560000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.789575950000000,  0.680273890000000,  0.640672080000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.319726110000000,  0.109302060000000,  0.640672080000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 12    coordinates: [  0.890697940000000,  0.210424050000000,  0.640672080000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 13    coordinates: [  0.782885980000000,  0.654195910000000,  0.528254730000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 14    coordinates: [  0.345804090000000,  0.128690070000000,  0.528254730000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 15    coordinates: [  0.871309930000000,  0.217114020000000,  0.528254730000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 16    coordinates: [  0.000664890000000,  0.551799440000000,  0.418193890000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 17    coordinates: [  0.551134570000000,  0.999335110000000,  0.418193890000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 18    coordinates: [  0.448200560000000,  0.448865430000000,  0.418193890000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 19    coordinates: [  0.456242620000000,  0.013607220000000,  0.974005410000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.986392780000000,  0.442635400000000,  0.974005410000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 21    coordinates: [  0.557364600000000,  0.543757380000000,  0.974005410000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 22    coordinates: [  0.449552650000000,  0.987529250000000,  0.861588060000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.012470750000000,  0.462023400000000,  0.861588060000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.537976600000000,  0.550447350000000,  0.861588060000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 25    coordinates: [  0.667331550000000,  0.885132770000000,  0.751527230000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 26    coordinates: [  0.217801230000000,  0.332668450000000,  0.751527230000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 27    coordinates: [  0.114867230000000,  0.782198770000000,  0.751527230000000 ]    mass: 15.999400    reduced_to: 9  - symbol: Ba # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.000138930000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.169721950000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.086800520000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 31    coordinates: [  0.666666670000000,  0.333333330000000,  0.333472270000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 32    coordinates: [  0.333333330000000,  0.666666670000000,  0.503055290000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.420133860000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.666805600000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.836388620000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 36    coordinates: [  0.666666670000000,  0.333333330000000,  0.753467190000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Tm # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.242080010000000 ]    mass: 168.934210    reduced_to: 37  - symbol: Tm # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.136195570000000 ]    mass: 168.934210    reduced_to: 38  - symbol: Tm # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.260955350000000 ]    mass: 168.934210    reduced_to: 39  - symbol: Tm # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.033245490000000 ]    mass: 168.934210    reduced_to: 40  - symbol: Tm # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.575413340000000 ]    mass: 168.934210    reduced_to: 37  - symbol: Tm # 42    coordinates: [  0.666666670000000,  0.333333330000000,  0.469528910000000 ]    mass: 168.934210    reduced_to: 38  - symbol: Tm # 43    coordinates: [  0.666666670000000,  0.333333330000000,  0.594288690000000 ]    mass: 168.934210    reduced_to: 39  - symbol: Tm # 44    coordinates: [  0.333333330000000,  0.666666670000000,  0.366578820000000 ]    mass: 168.934210    reduced_to: 40  - symbol: Tm # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.908746670000000 ]    mass: 168.934210    reduced_to: 37  - symbol: Tm # 46    coordinates: [  0.333333330000000,  0.666666670000000,  0.802862240000000 ]    mass: 168.934210    reduced_to: 38  - symbol: Tm # 47    coordinates: [  0.333333330000000,  0.666666670000000,  0.927622020000000 ]    mass: 168.934210    reduced_to: 39  - symbol: Tm # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.699912160000000 ]    mass: 168.934210    reduced_to: 40displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000006174028,  0.0000000000000000 ]  forces:  - [  -0.0312948400000000,  0.0002627000000000,  0.0056315000000000 ]  - [   0.0064193600000000,  0.0146452100000000,  0.0029152100000000 ]  - [   0.0043207700000000, -0.0134204800000000,  0.0014703400000000 ]  - [  -0.0071849200000000,  0.0007244500000000,  0.0002242500000000 ]  - [  -0.0029632500000000, -0.0010600500000000, -0.0013685200000000 ]  - [  -0.0014386600000000,  0.0006077100000000, -0.0005915900000000 ]  - [  -0.0001909800000000,  0.0005040500000000, -0.0000372800000000 ]  - [   0.0003561800000000, -0.0000659400000000, -0.0002779300000000 ]  - [  -0.0004328500000000, -0.0002769200000000, -0.0005683100000000 ]  - [   0.0001037200000000, -0.0003007100000000, -0.0000027900000000 ]  - [   0.0002035100000000,  0.0002525800000000,  0.0000032800000000 ]  - [  -0.0003254800000000,  0.0000472300000000,  0.0000079000000000 ]  - [  -0.0002013500000000,  0.0007225100000000, -0.0000319800000000 ]  - [  -0.0003816400000000, -0.0007021800000000, -0.0000921500000000 ]  - [   0.0008722300000000,  0.0000170600000000, -0.0000005400000000 ]  - [  -0.0006089800000000, -0.0019540700000000, -0.0031599300000000 ]  - [   0.0021732900000000,  0.0032595000000000,  0.0002867100000000 ]  - [   0.0034102200000000, -0.0002881900000000,  0.0020678800000000 ]  - [   0.0000995500000000, -0.0003075900000000,  0.0000138100000000 ]  - [   0.0001967600000000,  0.0002518200000000,  0.0000005700000000 ]  - [  -0.0003303000000000,  0.0000581500000000, -0.0000034000000000 ]  - [  -0.0003428800000000,  0.0007127200000000, -0.0001168700000000 ]  - 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