# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/35bdb101-9285-496f-8a4e-51f1d2202276/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 Ba2LaCl7 / C2/c (15) / materials id 756251](https://mdr.nims.go.jp/datasets/1a1610c5-8785-453e-b37e-67904efca79a)

## 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,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.097377920000000,    -4.000386475000000,     0.008310690000000 ] # a  - [     8.097377920000000,     4.000386475000000,     0.008310690000000 ] # b  - [    -5.516772500000000,     0.000000000000000,     8.289052549999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.685988470000000,  0.693674410000000,  0.786338570000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.306325590000000,  0.314011530000000,  0.713661430000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.693674410000000,  0.685988470000000,  0.286338570000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.314011530000000,  0.306325590000000,  0.213661430000000 ]    mass: 137.327000  - symbol: La # 5    coordinates: [  0.990213560000000,  0.009786440000000,  0.750000000000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.009786440000000,  0.990213560000000,  0.250000000000000 ]    mass: 138.905470  - symbol: Cl # 7    coordinates: [  0.076484350000000,  0.314691870000000,  0.859519480000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.615660910000000,  0.119742030000000,  0.028502370000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.880257970000000,  0.384339090000000,  0.471497630000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.314691870000000,  0.076484350000000,  0.359519480000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.241889600000000,  0.934049900000000,  0.582124440000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.374832290000000,  0.625167710000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.934049900000000,  0.241889600000000,  0.082124440000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.065950100000000,  0.758110400000000,  0.917875560000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.625167710000000,  0.374832290000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.758110400000000,  0.065950100000000,  0.417875560000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.685308130000000,  0.923515650000000,  0.640480520000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.119742030000000,  0.615660910000000,  0.528502370000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.384339090000000,  0.880257970000000,  0.971497630000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.923515650000000,  0.685308130000000,  0.140480520000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.061706233433393,    -0.124987923823035,     0.041068535834524 ] # a*  - [     0.061706233433393,     0.124987923823035,     0.041068535834524 ] # b*  - [    -0.000123734618411,     0.000000000000000,     0.120558698142148 ] # c*unit_cell:  lattice:  - [    16.194755839999999,     0.000000000000000,     0.016621380000000 ] # a  - [     0.000000000000000,     8.000772950000000,     0.000000000000000 ] # b  - [    -5.516772500000000,     0.000000000000000,     8.289052549999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.689831440000000,  0.003842970000000,  0.786338570000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.810168560000000,  0.503842970000000,  0.713661430000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.189831440000000,  0.496157030000000,  0.286338570000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.310168560000000,  0.996157030000000,  0.213661430000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.189831440000000,  0.503842970000000,  0.786338570000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.310168560000000,  0.003842970000000,  0.713661430000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 7    coordinates: [  0.689831440000000,  0.996157030000000,  0.286338570000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 8    coordinates: [  0.810168560000000,  0.496157030000000,  0.213661430000000 ]    mass: 137.327000    reduced_to: 4  - symbol: La # 9    coordinates: [  0.000000000000000,  0.009786440000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.000000000000000,  0.990213560000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 11    coordinates: [  0.500000000000000,  0.509786440000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 12    coordinates: [  0.500000000000000,  0.490213560000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: Cl # 13    coordinates: [  0.695588110000000,  0.619103760000000,  0.859519480000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.867701470000000,  0.252040560000000,  0.028502370000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.132298530000000,  0.252040560000000,  0.471497630000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.195588110000000,  0.880896240000000,  0.359519480000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.587969750000000,  0.346080150000000,  0.582124440000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.000000000000000,  0.625167710000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.087969750000000,  0.153919850000000,  0.082124440000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.912030250000000,  0.846080150000000,  0.917875560000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.000000000000000,  0.374832290000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.412030250000000,  0.653919850000000,  0.417875560000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.804411890000000,  0.119103760000000,  0.640480520000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.867701470000000,  0.747959440000000,  0.528502370000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.132298530000000,  0.747959440000000,  0.971497630000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.304411890000000,  0.380896240000000,  0.140480520000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.195588110000000,  0.119103760000000,  0.859519480000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 28    coordinates: [  0.367701470000000,  0.752040560000000,  0.028502370000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 29    coordinates: [  0.632298530000000,  0.752040560000000,  0.471497630000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 30    coordinates: [  0.695588110000000,  0.380896240000000,  0.359519480000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 31    coordinates: [  0.087969750000000,  0.846080150000000,  0.582124440000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 32    coordinates: [  0.500000000000000,  0.125167710000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 33    coordinates: [  0.587969750000000,  0.653919850000000,  0.082124440000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 34    coordinates: [  0.412030250000000,  0.346080150000000,  0.917875560000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 35    coordinates: [  0.500000000000000,  0.874832290000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 36    coordinates: [  0.912030250000000,  0.153919850000000,  0.417875560000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 37    coordinates: [  0.304411890000000,  0.619103760000000,  0.640480520000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 38    coordinates: [  0.367701470000000,  0.247959440000000,  0.528502370000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 39    coordinates: [  0.632298530000000,  0.247959440000000,  0.971497630000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 40    coordinates: [  0.804411890000000,  0.880896240000000,  0.140480520000000 ]    mass: 35.453000    reduced_to: 26supercell:  lattice:  - [    16.194755839999999,     0.000000000000000,     0.016621380000000 ] # a  - [     0.000000000000000,    16.001545900000000,     0.000000000000000 ] # b  - [    -5.516772500000000,     0.000000000000000,     8.289052549999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.689831440000000,  0.001921485000000,  0.786338570000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.689831440000000,  0.501921485000000,  0.786338570000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.810168560000000,  0.251921485000000,  0.713661430000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.810168560000000,  0.751921485000000,  0.713661430000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.189831440000000,  0.248078515000000,  0.286338570000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.189831440000000,  0.748078515000000,  0.286338570000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.310168560000000,  0.498078515000000,  0.213661430000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.310168560000000,  0.998078515000000,  0.213661430000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.189831440000000,  0.251921485000000,  0.786338570000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.189831440000000,  0.751921485000000,  0.786338570000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 11    coordinates: [  0.310168560000000,  0.001921485000000,  0.713661430000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 12    coordinates: [  0.310168560000000,  0.501921485000000,  0.713661430000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 13    coordinates: [  0.689831440000000,  0.498078515000000,  0.286338570000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 14    coordinates: [  0.689831440000000,  0.998078515000000,  0.286338570000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 15    coordinates: [  0.810168560000000,  0.248078515000000,  0.213661430000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 16    coordinates: [  0.810168560000000,  0.748078515000000,  0.213661430000000 ]    mass: 137.327000    reduced_to: 7  - symbol: La # 17    coordinates: [  0.000000000000000,  0.004893220000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 18    coordinates: [  0.000000000000000,  0.504893220000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 19    coordinates: [  0.000000000000000,  0.495106780000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 20    coordinates: [  0.000000000000000,  0.995106780000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 21    coordinates: [  0.500000000000000,  0.254893220000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 22    coordinates: [  0.500000000000000,  0.754893220000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 23    coordinates: [  0.500000000000000,  0.245106780000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 24    coordinates: [  0.500000000000000,  0.745106780000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 19  - symbol: Cl # 25    coordinates: [  0.695588110000000,  0.309551880000000,  0.859519480000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.695588110000000,  0.809551880000000,  0.859519480000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.867701470000000,  0.126020280000000,  0.028502370000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.867701470000000,  0.626020280000000,  0.028502370000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 29    coordinates: [  0.132298530000000,  0.126020280000000,  0.471497630000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.132298530000000,  0.626020280000000,  0.471497630000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 31    coordinates: [  0.195588110000000,  0.440448120000000,  0.359519480000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.195588110000000,  0.940448120000000,  0.359519480000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 33    coordinates: [  0.587969750000000,  0.173040075000000,  0.582124440000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.587969750000000,  0.673040075000000,  0.582124440000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 35    coordinates: [  0.000000000000000,  0.312583855000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.000000000000000,  0.812583855000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 37    coordinates: [  0.087969750000000,  0.076959925000000,  0.082124440000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.087969750000000,  0.576959925000000,  0.082124440000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.912030250000000,  0.423040075000000,  0.917875560000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.912030250000000,  0.923040075000000,  0.917875560000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 41    coordinates: [  0.000000000000000,  0.187416145000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.000000000000000,  0.687416145000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 43    coordinates: [  0.412030250000000,  0.326959925000000,  0.417875560000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.412030250000000,  0.826959925000000,  0.417875560000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 45    coordinates: [  0.804411890000000,  0.059551880000000,  0.640480520000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.804411890000000,  0.559551880000000,  0.640480520000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 47    coordinates: [  0.867701470000000,  0.373979720000000,  0.528502370000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.867701470000000,  0.873979720000000,  0.528502370000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 49    coordinates: [  0.132298530000000,  0.373979720000000,  0.971497630000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.132298530000000,  0.873979720000000,  0.971497630000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 51    coordinates: [  0.304411890000000,  0.190448120000000,  0.140480520000000 ]    mass: 35.453000    reduced_to: 51  - symbol: Cl # 52    coordinates: [  0.304411890000000,  0.690448120000000,  0.140480520000000 ]    mass: 35.453000    reduced_to: 51  - symbol: Cl # 53    coordinates: [  0.195588110000000,  0.059551880000000,  0.859519480000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 54    coordinates: [  0.195588110000000,  0.559551880000000,  0.859519480000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 55    coordinates: [  0.367701470000000,  0.376020280000000,  0.028502370000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 56    coordinates: [  0.367701470000000,  0.876020280000000,  0.028502370000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 57    coordinates: [  0.632298530000000,  0.376020280000000,  0.471497630000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 58    coordinates: [  0.632298530000000,  0.876020280000000,  0.471497630000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 59    coordinates: [  0.695588110000000,  0.190448120000000,  0.359519480000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 60    coordinates: [  0.695588110000000,  0.690448120000000,  0.359519480000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 61    coordinates: [  0.087969750000000,  0.423040075000000,  0.582124440000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 62    coordinates: [  0.087969750000000,  0.923040075000000,  0.582124440000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 63    coordinates: [  0.500000000000000,  0.062583855000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 64    coordinates: [  0.500000000000000,  0.562583855000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 65    coordinates: [  0.587969750000000,  0.326959925000000,  0.082124440000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 66    coordinates: [  0.587969750000000,  0.826959925000000,  0.082124440000000 ]    mass: 35.453000    reduced_to: 37  - 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symbol: Cl # 75    coordinates: [  0.367701470000000,  0.123979720000000,  0.528502370000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 76    coordinates: [  0.367701470000000,  0.623979720000000,  0.528502370000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 77    coordinates: [  0.632298530000000,  0.123979720000000,  0.971497630000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 78    coordinates: [  0.632298530000000,  0.623979720000000,  0.971497630000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 79    coordinates: [  0.804411890000000,  0.440448120000000,  0.140480520000000 ]    mass: 35.453000    reduced_to: 51  - symbol: Cl # 80    coordinates: [  0.804411890000000,  0.940448120000000,  0.140480520000000 ]    mass: 35.453000    reduced_to: 51displacements:- atom:    1  displacement:    [   0.0099999947331008,  0.0000000000000000,  0.0000102634281183 ]  forces:  - [  -0.0483005700000000, -0.0076336500000000,  0.0054885100000000 ]  - 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