# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a64e74e5-b203-405b-96d1-4b872f411b4f/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 Nd7(S2Cl3)3 / P2/c (13) / materials id 559337](https://mdr.nims.go.jp/datasets/adacfa9a-2d56-4bca-9ae1-587344c4fd91)

## 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: "P2/c"  number: 13  Hall_symbol: "-P 2yc"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    24.093869000000002,     0.000000000000000,    -0.006048820000000 ] # a  - [     0.000000000000000,     6.631472050000000,     0.000000000000000 ] # b  - [    -0.930571170000000,     0.000000000000000,     6.839157530000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.000000000000000,  0.286121820000000,  0.250000000000000 ]    mass: 144.242000  - symbol: Nd # 2    coordinates: [  0.856456050000000,  0.695875950000000,  0.120674750000000 ]    mass: 144.242000  - symbol: Nd # 3    coordinates: [  0.576269610000000,  0.280547650000000,  0.490502540000000 ]    mass: 144.242000  - symbol: Nd # 4    coordinates: [  0.000000000000000,  0.713878180000000,  0.750000000000000 ]    mass: 144.242000  - symbol: Nd # 5    coordinates: [  0.856456050000000,  0.304124050000000,  0.620674750000000 ]    mass: 144.242000  - symbol: Nd # 6    coordinates: [  0.285273270000000,  0.304374640000000,  0.363440900000000 ]    mass: 144.242000  - symbol: Nd # 7    coordinates: [  0.576269610000000,  0.719452350000000,  0.990502540000000 ]    mass: 144.242000  - symbol: Nd # 8    coordinates: [  0.714726730000000,  0.695625360000000,  0.636559100000000 ]    mass: 144.242000  - symbol: Nd # 9    coordinates: [  0.714726730000000,  0.304374640000000,  0.136559100000000 ]    mass: 144.242000  - symbol: Nd # 10    coordinates: [  0.285273270000000,  0.695625360000000,  0.863440900000000 ]    mass: 144.242000  - symbol: Nd # 11    coordinates: [  0.423730390000000,  0.280547650000000,  0.009497460000000 ]    mass: 144.242000  - symbol: Nd # 12    coordinates: [  0.143543950000000,  0.304124050000000,  0.879325250000000 ]    mass: 144.242000  - symbol: Nd # 13    coordinates: [  0.423730390000000,  0.719452350000000,  0.509497460000000 ]    mass: 144.242000  - symbol: Nd # 14    coordinates: [  0.143543950000000,  0.695875950000000,  0.379325250000000 ]    mass: 144.242000  - symbol: S  # 15    coordinates: [  0.782658130000000,  0.555272810000000,  0.380615000000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.071442780000000,  0.538451000000000,  0.074396500000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.217341870000000,  0.444727190000000,  0.619385000000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.928557220000000,  0.538451000000000,  0.425603500000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.071442780000000,  0.461549000000000,  0.574396500000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.360966550000000,  0.554138230000000,  0.189331070000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.639033450000000,  0.445861770000000,  0.810668930000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.928557220000000,  0.461549000000000,  0.925603500000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.360966550000000,  0.445861770000000,  0.689331070000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.782658130000000,  0.444727190000000,  0.880615000000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.639033450000000,  0.554138230000000,  0.310668930000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.217341870000000,  0.555272810000000,  0.119385000000000 ]    mass: 32.065000  - symbol: Cl # 27    coordinates: [  0.809632500000000,  0.065878380000000,  0.269786150000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.190367500000000,  0.934121620000000,  0.730213850000000 ]    mass: 35.453000  - symbol: Cl # 29    coordinates: [  0.444920410000000,  0.116901020000000,  0.388928630000000 ]    mass: 35.453000  - symbol: Cl # 30    coordinates: [  0.678016630000000,  0.919514380000000,  0.962791960000000 ]    mass: 35.453000  - symbol: Cl # 31    coordinates: [  0.321983370000000,  0.919514380000000,  0.537208040000000 ]    mass: 35.453000  - symbol: Cl # 32    coordinates: [  0.940148680000000,  0.044328760000000,  0.555129030000000 ]    mass: 35.453000  - symbol: Cl # 33    coordinates: [  0.500000000000000,  0.445178570000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 34    coordinates: [  0.555079590000000,  0.883098980000000,  0.611071370000000 ]    mass: 35.453000  - symbol: Cl # 35    coordinates: [  0.059851320000000,  0.955671240000000,  0.444870970000000 ]    mass: 35.453000  - symbol: Cl # 36    coordinates: [  0.555079590000000,  0.116901020000000,  0.111071370000000 ]    mass: 35.453000  - symbol: Cl # 37    coordinates: [  0.678016630000000,  0.080485620000000,  0.462791960000000 ]    mass: 35.453000  - symbol: Cl # 38    coordinates: [  0.500000000000000,  0.554821430000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 39    coordinates: [  0.444920410000000,  0.883098980000000,  0.888928630000000 ]    mass: 35.453000  - symbol: Cl # 40    coordinates: [  0.321983370000000,  0.080485620000000,  0.037208040000000 ]    mass: 35.453000  - symbol: Cl # 41    coordinates: [  0.059851320000000,  0.044328760000000,  0.944870970000000 ]    mass: 35.453000  - symbol: Cl # 42    coordinates: [  0.190367500000000,  0.065878380000000,  0.230213850000000 ]    mass: 35.453000  - symbol: Cl # 43    coordinates: [  0.940148680000000,  0.955671240000000,  0.055129030000000 ]    mass: 35.453000  - symbol: Cl # 44    coordinates: [  0.809632500000000,  0.934121620000000,  0.769786150000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.041505752381871,     0.000000000000000,     0.005647487484577 ] # a*  - [     0.000000000000000,     0.150796081542710,     0.000000000000000 ] # b*  - [     0.000036709320413,     0.000000000000000,     0.146221834524003 ] # c*unit_cell:  lattice:  - [    24.093869000000002,     0.000000000000000,    -0.006048820000000 ] # a  - [     0.000000000000000,     6.631472050000000,     0.000000000000000 ] # b  - [    -0.930571170000000,     0.000000000000000,     6.839157530000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.000000000000000,  0.286121820000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.856456050000000,  0.695875950000000,  0.120674750000000 ]    mass: 144.242000    reduced_to: 2  - symbol: Nd # 3    coordinates: [  0.576269610000000,  0.280547650000000,  0.490502540000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.000000000000000,  0.713878180000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.856456050000000,  0.304124050000000,  0.620674750000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.285273270000000,  0.304374640000000,  0.363440900000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 7    coordinates: [  0.576269610000000,  0.719452350000000,  0.990502540000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.714726730000000,  0.695625360000000,  0.636559100000000 ]    mass: 144.242000    reduced_to: 8  - symbol: Nd # 9    coordinates: [  0.714726730000000,  0.304374640000000,  0.136559100000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 10    coordinates: [  0.285273270000000,  0.695625360000000,  0.863440900000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 11    coordinates: [  0.423730390000000,  0.280547650000000,  0.009497460000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 12    coordinates: [  0.143543950000000,  0.304124050000000,  0.879325250000000 ]    mass: 144.242000    reduced_to: 12  - symbol: Nd # 13    coordinates: [  0.423730390000000,  0.719452350000000,  0.509497460000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 14    coordinates: [  0.143543950000000,  0.695875950000000,  0.379325250000000 ]    mass: 144.242000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.782658130000000,  0.555272810000000,  0.380615000000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.071442780000000,  0.538451000000000,  0.074396500000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.217341870000000,  0.444727190000000,  0.619385000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.928557220000000,  0.538451000000000,  0.425603500000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.071442780000000,  0.461549000000000,  0.574396500000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.360966550000000,  0.554138230000000,  0.189331070000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.639033450000000,  0.445861770000000,  0.810668930000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.928557220000000,  0.461549000000000,  0.925603500000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.360966550000000,  0.445861770000000,  0.689331070000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.782658130000000,  0.444727190000000,  0.880615000000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.639033450000000,  0.554138230000000,  0.310668930000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.217341870000000,  0.555272810000000,  0.119385000000000 ]    mass: 32.065000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.809632500000000,  0.065878380000000,  0.269786150000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.190367500000000,  0.934121620000000,  0.730213850000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.444920410000000,  0.116901020000000,  0.388928630000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.678016630000000,  0.919514380000000,  0.962791960000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.321983370000000,  0.919514380000000,  0.537208040000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.940148680000000,  0.044328760000000,  0.555129030000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.500000000000000,  0.445178570000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.555079590000000,  0.883098980000000,  0.611071370000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 35    coordinates: [  0.059851320000000,  0.955671240000000,  0.444870970000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.555079590000000,  0.116901020000000,  0.111071370000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 37    coordinates: [  0.678016630000000,  0.080485620000000,  0.462791960000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.500000000000000,  0.554821430000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 39    coordinates: [  0.444920410000000,  0.883098980000000,  0.888928630000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.321983370000000,  0.080485620000000,  0.037208040000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 41    coordinates: [  0.059851320000000,  0.044328760000000,  0.944870970000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.190367500000000,  0.065878380000000,  0.230213850000000 ]    mass: 35.453000    reduced_to: 42  - symbol: Cl # 43    coordinates: [  0.940148680000000,  0.955671240000000,  0.055129030000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.809632500000000,  0.934121620000000,  0.769786150000000 ]    mass: 35.453000    reduced_to: 44supercell:  lattice:  - [    24.093869000000002,     0.000000000000000,    -0.006048820000000 ] # a  - [     0.000000000000000,    13.262944100000000,     0.000000000000000 ] # b  - [    -0.930571170000000,     0.000000000000000,     6.839157530000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.000000000000000,  0.143060910000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.000000000000000,  0.643060910000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 3    coordinates: [  0.856456050000000,  0.347937975000000,  0.120674750000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.856456050000000,  0.847937975000000,  0.120674750000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 5    coordinates: [  0.576269610000000,  0.140273825000000,  0.490502540000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.576269610000000,  0.640273825000000,  0.490502540000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 7    coordinates: [  0.000000000000000,  0.356939090000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.000000000000000,  0.856939090000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 9    coordinates: [  0.856456050000000,  0.152062025000000,  0.620674750000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 10    coordinates: [  0.856456050000000,  0.652062025000000,  0.620674750000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 11    coordinates: [  0.285273270000000,  0.152187320000000,  0.363440900000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 12    coordinates: [  0.285273270000000,  0.652187320000000,  0.363440900000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 13    coordinates: [  0.576269610000000,  0.359726175000000,  0.990502540000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 14    coordinates: [  0.576269610000000,  0.859726175000000,  0.990502540000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 15    coordinates: [  0.714726730000000,  0.347812680000000,  0.636559100000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 16    coordinates: [  0.714726730000000,  0.847812680000000,  0.636559100000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 17    coordinates: [  0.714726730000000,  0.152187320000000,  0.136559100000000 ]    mass: 144.242000    reduced_to: 17  - symbol: Nd # 18    coordinates: [  0.714726730000000,  0.652187320000000,  0.136559100000000 ]    mass: 144.242000    reduced_to: 17  - symbol: Nd # 19    coordinates: [  0.285273270000000,  0.347812680000000,  0.863440900000000 ]    mass: 144.242000    reduced_to: 19  - symbol: Nd # 20    coordinates: [  0.285273270000000,  0.847812680000000,  0.863440900000000 ]    mass: 144.242000    reduced_to: 19  - symbol: Nd # 21    coordinates: [  0.423730390000000,  0.140273825000000,  0.009497460000000 ]    mass: 144.242000    reduced_to: 21  - symbol: Nd # 22    coordinates: [  0.423730390000000,  0.640273825000000,  0.009497460000000 ]    mass: 144.242000    reduced_to: 21  - symbol: Nd # 23    coordinates: [  0.143543950000000,  0.152062025000000,  0.879325250000000 ]    mass: 144.242000    reduced_to: 23  - symbol: Nd # 24    coordinates: [  0.143543950000000,  0.652062025000000,  0.879325250000000 ]    mass: 144.242000    reduced_to: 23  - symbol: Nd # 25    coordinates: [  0.423730390000000,  0.359726175000000,  0.509497460000000 ]    mass: 144.242000    reduced_to: 25  - symbol: Nd # 26    coordinates: [  0.423730390000000,  0.859726175000000,  0.509497460000000 ]    mass: 144.242000    reduced_to: 25  - symbol: Nd # 27    coordinates: [  0.143543950000000,  0.347937975000000,  0.379325250000000 ]    mass: 144.242000    reduced_to: 27  - symbol: Nd # 28    coordinates: [  0.143543950000000,  0.847937975000000,  0.379325250000000 ]    mass: 144.242000    reduced_to: 27  - symbol: S  # 29    coordinates: [  0.782658130000000,  0.277636405000000,  0.380615000000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.782658130000000,  0.777636405000000,  0.380615000000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 31    coordinates: [  0.071442780000000,  0.269225500000000,  0.074396500000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.071442780000000,  0.769225500000000,  0.074396500000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 33    coordinates: [  0.217341870000000,  0.222363595000000,  0.619385000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.217341870000000,  0.722363595000000,  0.619385000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.928557220000000,  0.269225500000000,  0.425603500000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.928557220000000,  0.769225500000000,  0.425603500000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 37    coordinates: [  0.071442780000000,  0.230774500000000,  0.574396500000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.071442780000000,  0.730774500000000,  0.574396500000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.360966550000000,  0.277069115000000,  0.189331070000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.360966550000000,  0.777069115000000,  0.189331070000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 41    coordinates: [  0.639033450000000,  0.222930885000000,  0.810668930000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.639033450000000,  0.722930885000000,  0.810668930000000 ]    mass: 32.065000    reduced_to: 41  - 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