# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/01383c4f-a36f-47c9-a2a9-2c78c42a21dd/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 TaTlO3 / C2/c (15) / materials id 676262](https://mdr.nims.go.jp/datasets/1d011248-142c-42f8-a0b0-df79a004248f)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"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,   1 ]primitive_cell:  lattice:  - [     6.511410395000000,    -3.762097030000000,    -0.005615060000000 ] # a  - [     6.511410395000000,     3.762097030000000,    -0.005615060000000 ] # b  - [    -4.397272250000000,     0.000000000000000,    12.260136400000000 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 5    coordinates: [  0.252106560000000,  0.747893440000000,  0.750000000000000 ]    mass: 180.947880  - symbol: Ta # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 7    coordinates: [  0.747893440000000,  0.252106560000000,  0.250000000000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Tl # 9    coordinates: [  0.805065040000000,  0.673268640000000,  0.758266720000000 ]    mass: 204.383300  - symbol: Tl # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Tl # 11    coordinates: [  0.762568710000000,  0.237431290000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Tl # 12    coordinates: [  0.673268640000000,  0.805065040000000,  0.258266720000000 ]    mass: 204.383300  - symbol: Tl # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 204.383300  - symbol: Tl # 14    coordinates: [  0.326731360000000,  0.194934960000000,  0.741733280000000 ]    mass: 204.383300  - symbol: Tl # 15    coordinates: [  0.237431290000000,  0.762568710000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Tl # 16    coordinates: [  0.194934960000000,  0.326731360000000,  0.241733280000000 ]    mass: 204.383300  - symbol: O  # 17    coordinates: [  0.099195510000000,  0.589218150000000,  0.655719740000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.780453990000000,  0.910510210000000,  0.971708280000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.406444370000000,  0.279040670000000,  0.965347240000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.463440150000000,  0.593644150000000,  0.654344980000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.719772100000000,  0.219492800000000,  0.530381980000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.589218150000000,  0.099195510000000,  0.155719740000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.279040670000000,  0.406444370000000,  0.465347240000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.406355850000000,  0.536559850000000,  0.845655020000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.097931490000000,  0.970597970000000,  0.657364610000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.780507200000000,  0.280227900000000,  0.969618020000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.910510210000000,  0.780453990000000,  0.471708280000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.029402030000000,  0.902068510000000,  0.842635390000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.089489790000000,  0.219546010000000,  0.528291720000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.970597970000000,  0.097931490000000,  0.157364610000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.219492800000000,  0.719772100000000,  0.030381980000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.902068510000000,  0.029402030000000,  0.342635390000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.593644150000000,  0.463440150000000,  0.154344980000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.720959330000000,  0.593555630000000,  0.534652760000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.280227900000000,  0.780507200000000,  0.469618020000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.410781850000000,  0.900804490000000,  0.844280260000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.536559850000000,  0.406355850000000,  0.345655020000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.593555630000000,  0.720959330000000,  0.034652760000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.219546010000000,  0.089489790000000,  0.028291720000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.900804490000000,  0.410781850000000,  0.344280260000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.076812036569848,    -0.132904599751910,     0.027549729126552 ] # a*  - [     0.076812036569848,     0.132904599751910,     0.027549729126552 ] # b*  - [     0.000070358792103,     0.000000000000000,     0.081590396234422 ] # c*unit_cell:  lattice:  - [    13.022820790000001,     0.000000000000000,    -0.011230120000000 ] # a  - [     0.000000000000000,     7.524194060000000,     0.000000000000000 ] # b  - [    -4.397272250000000,     0.000000000000000,    12.260136400000000 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.000000000000000,  0.747893440000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.000000000000000,  0.252106560000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 8  - symbol: Ta # 9    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 13    coordinates: [  0.500000000000000,  0.247893440000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 14    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Ta # 15    coordinates: [  0.500000000000000,  0.752106560000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 8  - symbol: Tl # 17    coordinates: [  0.739166840000000,  0.934101800000000,  0.758266720000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 18    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 18  - symbol: Tl # 19    coordinates: [  0.500000000000000,  0.737431290000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 20    coordinates: [  0.739166840000000,  0.065898200000000,  0.258266720000000 ]    mass: 204.383300    reduced_to: 20  - symbol: Tl # 21    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 22    coordinates: [  0.260833160000000,  0.934101800000000,  0.741733280000000 ]    mass: 204.383300    reduced_to: 22  - symbol: Tl # 23    coordinates: [  0.500000000000000,  0.262568710000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 23  - symbol: Tl # 24    coordinates: [  0.260833160000000,  0.065898200000000,  0.241733280000000 ]    mass: 204.383300    reduced_to: 24  - symbol: Tl # 25    coordinates: [  0.239166840000000,  0.434101800000000,  0.758266720000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 26    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 18  - symbol: Tl # 27    coordinates: [  0.000000000000000,  0.237431290000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 28    coordinates: [  0.239166840000000,  0.565898200000000,  0.258266720000000 ]    mass: 204.383300    reduced_to: 20  - symbol: Tl # 29    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 30    coordinates: [  0.760833160000000,  0.434101800000000,  0.741733280000000 ]    mass: 204.383300    reduced_to: 22  - symbol: Tl # 31    coordinates: [  0.000000000000000,  0.762568710000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 23  - symbol: Tl # 32    coordinates: [  0.760833160000000,  0.565898200000000,  0.241733280000000 ]    mass: 204.383300    reduced_to: 24  - symbol: O  # 33    coordinates: [  0.844206830000000,  0.745011320000000,  0.655719740000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.845482100000000,  0.065028110000000,  0.971708280000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.842742520000000,  0.436298150000000,  0.965347240000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.528542150000000,  0.065102000000000,  0.654344980000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.469632450000000,  0.749860350000000,  0.530381980000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.344206830000000,  0.754988680000000,  0.155719740000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.342742520000000,  0.063701850000000,  0.465347240000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.471457850000000,  0.065102000000000,  0.845655020000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.034264730000000,  0.936333240000000,  0.657364610000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.530367550000000,  0.749860350000000,  0.969618020000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.845482100000000,  0.934971890000000,  0.471708280000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.965735270000000,  0.936333240000000,  0.842635390000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.154517900000000,  0.065028110000000,  0.528291720000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.034264730000000,  0.063666760000000,  0.157364610000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.469632450000000,  0.250139650000000,  0.030381980000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.965735270000000,  0.063666760000000,  0.342635390000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.528542150000000,  0.934898000000000,  0.154344980000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.657257480000000,  0.936298150000000,  0.534652760000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.530367550000000,  0.250139650000000,  0.469618020000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.655793170000000,  0.245011320000000,  0.844280260000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.471457850000000,  0.934898000000000,  0.345655020000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.157257480000000,  0.563701850000000,  0.034652760000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.154517900000000,  0.934971890000000,  0.028291720000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.155793170000000,  0.254988680000000,  0.344280260000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.344206830000000,  0.245011320000000,  0.655719740000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.345482100000000,  0.565028110000000,  0.971708280000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.342742520000000,  0.936298150000000,  0.965347240000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.028542150000000,  0.565102000000000,  0.654344980000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.969632450000000,  0.249860350000000,  0.530381980000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.844206830000000,  0.254988680000000,  0.155719740000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.842742520000000,  0.563701850000000,  0.465347240000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.971457850000000,  0.565102000000000,  0.845655020000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.534264730000000,  0.436333240000000,  0.657364610000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.030367550000000,  0.249860350000000,  0.969618020000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.345482100000000,  0.434971890000000,  0.471708280000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.465735270000000,  0.436333240000000,  0.842635390000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.654517900000000,  0.565028110000000,  0.528291720000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.534264730000000,  0.563666760000000,  0.157364610000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.969632450000000,  0.750139650000000,  0.030381980000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.465735270000000,  0.563666760000000,  0.342635390000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.028542150000000,  0.434898000000000,  0.154344980000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.157257480000000,  0.436298150000000,  0.534652760000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.030367550000000,  0.750139650000000,  0.469618020000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.155793170000000,  0.745011320000000,  0.844280260000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.971457850000000,  0.434898000000000,  0.345655020000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.657257480000000,  0.063701850000000,  0.034652760000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.654517900000000,  0.434971890000000,  0.028291720000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.655793170000000,  0.754988680000000,  0.344280260000000 ]    mass: 15.999400    reduced_to: 56supercell:  lattice:  - [    13.022820790000001,     0.000000000000000,    -0.011230120000000 ] # a  - [     0.000000000000000,     7.524194060000000,     0.000000000000000 ] # b  - [    -4.397272250000000,     0.000000000000000,    12.260136400000000 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.000000000000000,  0.747893440000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.000000000000000,  0.252106560000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 8  - 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