# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cb00435d-595e-4c06-bbb6-499ae6cd5379/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 Nd2Ta2Cl2O7 / C2/m (12) / materials id 559243](https://mdr.nims.go.jp/datasets/0cf73d6b-6813-4f56-b857-dcf02067ee00)

## 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: "C2/m"  number: 12  Hall_symbol: "-C 2y"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,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.665561645000000,    -1.957618850000000,    -0.004553100000000 ] # a  - [     7.665561645000000,     1.957618850000000,    -0.004553100000000 ] # b  - [    -2.769669510000000,     0.000000000000000,     6.295804740000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.692097710000000,  0.692097710000000,  0.165265220000000 ]    mass: 144.242000  - symbol: Nd # 2    coordinates: [  0.307902290000000,  0.307902290000000,  0.834734780000000 ]    mass: 144.242000  - symbol: Ta # 3    coordinates: [  0.035027380000000,  0.035027380000000,  0.799754030000000 ]    mass: 180.947880  - symbol: Ta # 4    coordinates: [  0.964972620000000,  0.964972620000000,  0.200245970000000 ]    mass: 180.947880  - symbol: Cl # 5    coordinates: [  0.321353970000000,  0.321353970000000,  0.433763070000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.678646030000000,  0.678646030000000,  0.566236930000000 ]    mass: 35.453000  - symbol: O  # 7    coordinates: [  0.545161260000000,  0.545161260000000,  0.837908630000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.454838740000000,  0.454838740000000,  0.162091370000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.081936180000000,  0.081936180000000,  0.152538510000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.175647930000000,  0.175647930000000,  0.931410230000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.918063820000000,  0.918063820000000,  0.847461490000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.824352070000000,  0.824352070000000,  0.068589770000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.065243840889862,    -0.255412334224305,     0.028702268302549 ] # a*  - [     0.065243840889862,     0.255412334224305,     0.028702268302549 ] # b*  - [     0.000094368152833,     0.000000000000000,     0.158877444568844 ] # c*unit_cell:  lattice:  - [    15.331123290000001,     0.000000000000000,    -0.009106200000000 ] # a  - [     0.000000000000000,     3.915237700000000,     0.000000000000000 ] # b  - [    -2.769669510000000,     0.000000000000000,     6.295804740000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.692097710000000,  0.000000000000000,  0.165265220000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.807902290000000,  0.500000000000000,  0.834734780000000 ]    mass: 144.242000    reduced_to: 2  - symbol: Nd # 3    coordinates: [  0.192097710000000,  0.500000000000000,  0.165265220000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 4    coordinates: [  0.307902290000000,  0.000000000000000,  0.834734780000000 ]    mass: 144.242000    reduced_to: 2  - symbol: Ta # 5    coordinates: [  0.535027380000000,  0.500000000000000,  0.799754030000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.964972620000000,  0.000000000000000,  0.200245970000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.035027380000000,  0.000000000000000,  0.799754030000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 8    coordinates: [  0.464972620000000,  0.500000000000000,  0.200245970000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Cl # 9    coordinates: [  0.821353970000000,  0.500000000000000,  0.433763070000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.678646030000000,  0.000000000000000,  0.566236930000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.321353970000000,  0.000000000000000,  0.433763070000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 12    coordinates: [  0.178646030000000,  0.500000000000000,  0.566236930000000 ]    mass: 35.453000    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.545161260000000,  0.000000000000000,  0.837908630000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.954838740000000,  0.500000000000000,  0.162091370000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.581936180000000,  0.500000000000000,  0.152538510000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.675647930000000,  0.500000000000000,  0.931410230000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.918063820000000,  0.000000000000000,  0.847461490000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.824352070000000,  0.000000000000000,  0.068589770000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.045161260000000,  0.500000000000000,  0.837908630000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 21    coordinates: [  0.454838740000000,  0.000000000000000,  0.162091370000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 22    coordinates: [  0.081936180000000,  0.000000000000000,  0.152538510000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 24    coordinates: [  0.175647930000000,  0.000000000000000,  0.931410230000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 25    coordinates: [  0.418063820000000,  0.500000000000000,  0.847461490000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 26    coordinates: [  0.324352070000000,  0.500000000000000,  0.068589770000000 ]    mass: 15.999400    reduced_to: 19supercell:  lattice:  - [    15.331123290000001,     0.000000000000000,    -0.009106200000000 ] # a  - [     0.000000000000000,     7.830475400000000,     0.000000000000000 ] # b  - [    -5.539339020000000,     0.000000000000000,    12.591609480000001 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.692097710000000,  0.000000000000000,  0.082632610000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.692097710000000,  0.500000000000000,  0.082632610000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 3    coordinates: [  0.692097710000000,  0.000000000000000,  0.582632610000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 4    coordinates: [  0.692097710000000,  0.500000000000000,  0.582632610000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 5    coordinates: [  0.807902290000000,  0.250000000000000,  0.417367390000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.807902290000000,  0.750000000000000,  0.417367390000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 7    coordinates: [  0.807902290000000,  0.250000000000000,  0.917367390000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 8    coordinates: [  0.807902290000000,  0.750000000000000,  0.917367390000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 9    coordinates: [  0.192097710000000,  0.250000000000000,  0.082632610000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 10    coordinates: [  0.192097710000000,  0.750000000000000,  0.082632610000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 11    coordinates: [  0.192097710000000,  0.250000000000000,  0.582632610000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 12    coordinates: [  0.192097710000000,  0.750000000000000,  0.582632610000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 13    coordinates: [  0.307902290000000,  0.000000000000000,  0.417367390000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 14    coordinates: [  0.307902290000000,  0.500000000000000,  0.417367390000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 15    coordinates: [  0.307902290000000,  0.000000000000000,  0.917367390000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 16    coordinates: [  0.307902290000000,  0.500000000000000,  0.917367390000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Ta # 17    coordinates: [  0.535027380000000,  0.250000000000000,  0.399877015000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 18    coordinates: [  0.535027380000000,  0.750000000000000,  0.399877015000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 19    coordinates: [  0.535027380000000,  0.250000000000000,  0.899877015000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 20    coordinates: [  0.535027380000000,  0.750000000000000,  0.899877015000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 21    coordinates: [  0.964972620000000,  0.000000000000000,  0.100122985000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 22    coordinates: [  0.964972620000000,  0.500000000000000,  0.100122985000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 23    coordinates: [  0.964972620000000,  0.000000000000000,  0.600122985000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 24    coordinates: [  0.964972620000000,  0.500000000000000,  0.600122985000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 25    coordinates: [  0.035027380000000,  0.000000000000000,  0.399877015000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 26    coordinates: [  0.035027380000000,  0.500000000000000,  0.399877015000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 27    coordinates: [  0.035027380000000,  0.000000000000000,  0.899877015000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 28    coordinates: [  0.035027380000000,  0.500000000000000,  0.899877015000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 29    coordinates: [  0.464972620000000,  0.250000000000000,  0.100122985000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 30    coordinates: [  0.464972620000000,  0.750000000000000,  0.100122985000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 31    coordinates: [  0.464972620000000,  0.250000000000000,  0.600122985000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 32    coordinates: [  0.464972620000000,  0.750000000000000,  0.600122985000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Cl # 33    coordinates: [  0.821353970000000,  0.250000000000000,  0.216881535000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.821353970000000,  0.750000000000000,  0.216881535000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 35    coordinates: [  0.821353970000000,  0.250000000000000,  0.716881535000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 36    coordinates: [  0.821353970000000,  0.750000000000000,  0.716881535000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 37    coordinates: [  0.678646030000000,  0.000000000000000,  0.283118465000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.678646030000000,  0.500000000000000,  0.283118465000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.678646030000000,  0.000000000000000,  0.783118465000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 40    coordinates: [  0.678646030000000,  0.500000000000000,  0.783118465000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 41    coordinates: [  0.321353970000000,  0.000000000000000,  0.216881535000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 42    coordinates: [  0.321353970000000,  0.500000000000000,  0.216881535000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 43    coordinates: [  0.321353970000000,  0.000000000000000,  0.716881535000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 44    coordinates: [  0.321353970000000,  0.500000000000000,  0.716881535000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 45    coordinates: [  0.178646030000000,  0.250000000000000,  0.283118465000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 46    coordinates: [  0.178646030000000,  0.750000000000000,  0.283118465000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 47    coordinates: [  0.178646030000000,  0.250000000000000,  0.783118465000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 48    coordinates: [  0.178646030000000,  0.750000000000000,  0.783118465000000 ]    mass: 35.453000    reduced_to: 37  - symbol: O  # 49    coordinates: [  0.545161260000000,  0.000000000000000,  0.418954315000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.545161260000000,  0.500000000000000,  0.418954315000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.545161260000000,  0.000000000000000,  0.918954315000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.545161260000000,  0.500000000000000,  0.918954315000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.954838740000000,  0.250000000000000,  0.081045685000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.954838740000000,  0.750000000000000,  0.081045685000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.954838740000000,  0.250000000000000,  0.581045685000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.954838740000000,  0.750000000000000,  0.581045685000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.581936180000000,  0.250000000000000,  0.076269255000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.581936180000000,  0.750000000000000,  0.076269255000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.581936180000000,  0.250000000000000,  0.576269255000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.581936180000000,  0.750000000000000,  0.576269255000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 61  - 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symbol: O  # 86    coordinates: [  0.081936180000000,  0.500000000000000,  0.076269255000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 87    coordinates: [  0.081936180000000,  0.000000000000000,  0.576269255000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 88    coordinates: [  0.081936180000000,  0.500000000000000,  0.576269255000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 89    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 90    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 91    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 92    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 93    coordinates: [  0.175647930000000,  0.000000000000000,  0.465705115000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 94    coordinates: [  0.175647930000000,  0.500000000000000,  0.465705115000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 95    coordinates: [  0.175647930000000,  0.000000000000000,  0.965705115000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 96    coordinates: [  0.175647930000000,  0.500000000000000,  0.965705115000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 97    coordinates: [  0.418063820000000,  0.250000000000000,  0.423730745000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 98    coordinates: [  0.418063820000000,  0.750000000000000,  0.423730745000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 99    coordinates: [  0.418063820000000,  0.250000000000000,  0.923730745000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 100    coordinates: [  0.418063820000000,  0.750000000000000,  0.923730745000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 101    coordinates: [  0.324352070000000,  0.250000000000000,  0.034294885000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 102    coordinates: [  0.324352070000000,  0.750000000000000,  0.034294885000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 103    coordinates: [  0.324352070000000,  0.250000000000000,  0.534294885000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 104    coordinates: [  0.324352070000000,  0.750000000000000,  0.534294885000000 ]    mass: 15.999400    reduced_to: 73born_effective_charge:- # 1 (Nd)  - [  4.116432870000000,  0.000000000000000,  0.065259190000000 ]  - [  0.000000000000000,  3.999268590000000,  0.000000000000000 ]  - [  0.095800480000000,  0.000000000000000,  3.955217840000000 ]- # 2 (Nd)  - [  4.116432870000000,  0.000000000000000,  0.065259190000000 ]  - [  0.000000000000000,  3.999268590000000,  0.000000000000000 ]  - [  0.095800480000000,  0.000000000000000,  3.955217840000000 ]- # 3 (Ta)  - [  6.356244550000000, -0.000000000000000, -0.602912640000000 ]  - [ -0.000000000000000,  8.150692460000000, -0.000000000000000 ]  - [ -0.497430540000000, -0.000000000000000,  6.723158320000000 ]- # 4 (Ta)  - [  6.356244550000000, -0.000000000000000, -0.602912640000000 ]  - [ -0.000000000000000,  8.150692460000000, -0.000000000000000 ]  - [ -0.497430540000000, -0.000000000000000,  6.723158320000000 ]- # 5 (Cl)  - [ -0.856706150000000,  0.000000000000000, -0.088726300000000 ]  - [  0.000000000000000, -1.207647740000000, -0.000000000000000 ]  - [ -0.036836910000000,  0.000000000000000, -1.596248920000000 ]- # 6 (Cl)  - [ -0.856706150000000,  0.000000000000000, -0.088726300000000 ]  - [  0.000000000000000, -1.207647740000000, -0.000000000000000 ]  - [ -0.036836910000000,  0.000000000000000, -1.596248920000000 ]- # 7 (O)  - [ -1.460561530000000,  0.000000000000000, -0.170691060000000 ]  - [  0.000000000000000, -6.058523910000000, -0.000000000000000 ]  - [ -0.268817680000000, -0.000000000000000, -1.675003680000000 ]- # 8 (O)  - [ -1.460561530000000,  0.000000000000000, -0.170691060000000 ]  - [  0.000000000000000, -6.058523910000000, -0.000000000000000 ]  - [ -0.268817680000000, -0.000000000000000, -1.675003680000000 ]- # 9 (O)  - [ -3.720103300000000, -0.000000000000000,  0.671554460000000 ]  - [ -0.000000000000000, -2.035990340000000,  0.000000000000000 ]  - [  0.633616750000000,  0.000000000000000, -2.137532400000000 ]- # 10 (O)  - [ -1.177533570000000, -0.000000000000000,  1.030098780000000 ]  - [  0.000000000000000, -1.212998380000000,  0.000000000000000 ]  - [  0.932709380000000,  0.000000000000000, -6.689488280000000 ]- # 11 (O)  - [ -3.846539650000000, -0.000000000000000, -0.389533020000000 ]  - [ -0.000000000000000, -2.241299870000000, -0.000000000000000 ]  - [ -0.392686790000000, -0.000000000000000, -1.924847030000000 ]- # 12 (O)  - [ -3.720103300000000, -0.000000000000000,  0.671554460000000 ]  - [ -0.000000000000000, -2.035990340000000,  0.000000000000000 ]  - [  0.633616750000000,  0.000000000000000, -2.137532400000000 ]- # 13 (O)  - [ -3.846539650000000, -0.000000000000000, -0.389533020000000 ]  - [ -0.000000000000000, -2.241299870000000, -0.000000000000000 ]  - [ -0.392686790000000, -0.000000000000000, -1.924847030000000 ]dielectric_constant:  - 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