# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3856f65-c2e0-4e61-ad0c-1ba815e1bfe5/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 NaSm(PS3)2 / P2_1/c (14) / materials id 561232](https://mdr.nims.go.jp/datasets/b48d71d1-791e-4cd8-9d13-8f125bb637c8)

## 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_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    11.545854260000000,     0.000000000000000,    -0.051672620000000 ] # a  - [     0.000000000000000,     7.292836870000000,     0.000000000000000 ] # b  - [    -4.019741770000000,     0.000000000000000,    10.179564429999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.142411970000000,  0.890803130000000,  0.873360370000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.142411970000000,  0.609196870000000,  0.373360370000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.857588030000000,  0.390803130000000,  0.626639630000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.857588030000000,  0.109196870000000,  0.126639630000000 ]    mass: 22.989769  - symbol: Sm # 5    coordinates: [  0.655175010000000,  0.609889910000000,  0.912286630000000 ]    mass: 150.360000  - symbol: Sm # 6    coordinates: [  0.655175010000000,  0.890110090000000,  0.412286630000000 ]    mass: 150.360000  - symbol: Sm # 7    coordinates: [  0.344824990000000,  0.109889910000000,  0.587713370000000 ]    mass: 150.360000  - symbol: Sm # 8    coordinates: [  0.344824990000000,  0.390110090000000,  0.087713370000000 ]    mass: 150.360000  - symbol: P  # 9    coordinates: [  0.193791000000000,  0.383295610000000,  0.746336060000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.806209000000000,  0.616704390000000,  0.253663940000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.806209000000000,  0.883295610000000,  0.753663940000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.193791000000000,  0.116704390000000,  0.246336060000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.673920210000000,  0.397014590000000,  0.251617890000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.326079790000000,  0.897014590000000,  0.248382110000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.673920210000000,  0.102985410000000,  0.751617890000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.326079790000000,  0.602985410000000,  0.748382110000000 ]    mass: 30.973762  - symbol: S  # 17    coordinates: [  0.590127850000000,  0.188908100000000,  0.562158970000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.907488240000000,  0.507472370000000,  0.157955530000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.783808280000000,  0.295525290000000,  0.871704210000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.216191720000000,  0.704474710000000,  0.128295790000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.308847660000000,  0.318664540000000,  0.351695860000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.590127850000000,  0.311091900000000,  0.062158970000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.308847660000000,  0.181335460000000,  0.851695860000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.451614380000000,  0.475529250000000,  0.685126410000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.548385620000000,  0.975529250000000,  0.814873590000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.783808280000000,  0.204474710000000,  0.371704210000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.092511760000000,  0.492527630000000,  0.842044470000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.691152340000000,  0.681335460000000,  0.648304140000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.409872150000000,  0.688908100000000,  0.937841030000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.117253270000000,  0.299842180000000,  0.557773710000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.117253270000000,  0.200157820000000,  0.057773710000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.691152340000000,  0.818664540000000,  0.148304140000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.216191720000000,  0.795525290000000,  0.628295790000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.882746730000000,  0.799842180000000,  0.942226290000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.548385620000000,  0.524470750000000,  0.314873590000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.882746730000000,  0.700157820000000,  0.442226290000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.409872150000000,  0.811091900000000,  0.437841030000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.451614380000000,  0.024470750000000,  0.185126410000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.092511760000000,  0.007472370000000,  0.342044470000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.907488240000000,  0.992527630000000,  0.657955530000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.086764511149526,     0.000000000000000,     0.034261871617367 ] # a*  - [     0.000000000000000,     0.137120851299119,     0.000000000000000 ] # b*  - [     0.000440426468632,     0.000000000000000,     0.098409947455146 ] # c*unit_cell:  lattice:  - [    11.545854260000000,     0.000000000000000,    -0.051672620000000 ] # a  - [     0.000000000000000,     7.292836870000000,     0.000000000000000 ] # b  - [    -4.019741770000000,     0.000000000000000,    10.179564429999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.142411970000000,  0.890803130000000,  0.873360370000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.142411970000000,  0.609196870000000,  0.373360370000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.857588030000000,  0.390803130000000,  0.626639630000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.857588030000000,  0.109196870000000,  0.126639630000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Sm # 5    coordinates: [  0.655175010000000,  0.609889910000000,  0.912286630000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.655175010000000,  0.890110090000000,  0.412286630000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Sm # 7    coordinates: [  0.344824990000000,  0.109889910000000,  0.587713370000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 8    coordinates: [  0.344824990000000,  0.390110090000000,  0.087713370000000 ]    mass: 150.360000    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.193791000000000,  0.383295610000000,  0.746336060000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.806209000000000,  0.616704390000000,  0.253663940000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.806209000000000,  0.883295610000000,  0.753663940000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.193791000000000,  0.116704390000000,  0.246336060000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.673920210000000,  0.397014590000000,  0.251617890000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.326079790000000,  0.897014590000000,  0.248382110000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.673920210000000,  0.102985410000000,  0.751617890000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.326079790000000,  0.602985410000000,  0.748382110000000 ]    mass: 30.973762    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.590127850000000,  0.188908100000000,  0.562158970000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.907488240000000,  0.507472370000000,  0.157955530000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.783808280000000,  0.295525290000000,  0.871704210000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.216191720000000,  0.704474710000000,  0.128295790000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.308847660000000,  0.318664540000000,  0.351695860000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.590127850000000,  0.311091900000000,  0.062158970000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.308847660000000,  0.181335460000000,  0.851695860000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.451614380000000,  0.475529250000000,  0.685126410000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.548385620000000,  0.975529250000000,  0.814873590000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.783808280000000,  0.204474710000000,  0.371704210000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.092511760000000,  0.492527630000000,  0.842044470000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.691152340000000,  0.681335460000000,  0.648304140000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.409872150000000,  0.688908100000000,  0.937841030000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.117253270000000,  0.299842180000000,  0.557773710000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.117253270000000,  0.200157820000000,  0.057773710000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.691152340000000,  0.818664540000000,  0.148304140000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.216191720000000,  0.795525290000000,  0.628295790000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.882746730000000,  0.799842180000000,  0.942226290000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.548385620000000,  0.524470750000000,  0.314873590000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.882746730000000,  0.700157820000000,  0.442226290000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.409872150000000,  0.811091900000000,  0.437841030000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.451614380000000,  0.024470750000000,  0.185126410000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.092511760000000,  0.007472370000000,  0.342044470000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.907488240000000,  0.992527630000000,  0.657955530000000 ]    mass: 32.065000    reduced_to: 40supercell:  lattice:  - [    11.545854260000000,     0.000000000000000,    -0.051672620000000 ] # a  - [     0.000000000000000,    14.585673740000001,     0.000000000000000 ] # b  - [    -4.019741770000000,     0.000000000000000,    10.179564429999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.142411970000000,  0.445401565000000,  0.873360370000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.142411970000000,  0.945401565000000,  0.873360370000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.142411970000000,  0.304598435000000,  0.373360370000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.142411970000000,  0.804598435000000,  0.373360370000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.857588030000000,  0.195401565000000,  0.626639630000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.857588030000000,  0.695401565000000,  0.626639630000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.857588030000000,  0.054598435000000,  0.126639630000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.857588030000000,  0.554598435000000,  0.126639630000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Sm # 9    coordinates: [  0.655175010000000,  0.304944955000000,  0.912286630000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 10    coordinates: [  0.655175010000000,  0.804944955000000,  0.912286630000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 11    coordinates: [  0.655175010000000,  0.445055045000000,  0.412286630000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 12    coordinates: [  0.655175010000000,  0.945055045000000,  0.412286630000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 13    coordinates: [  0.344824990000000,  0.054944955000000,  0.587713370000000 ]    mass: 150.360000    reduced_to: 13  - symbol: Sm # 14    coordinates: [  0.344824990000000,  0.554944955000000,  0.587713370000000 ]    mass: 150.360000    reduced_to: 13  - symbol: Sm # 15    coordinates: [  0.344824990000000,  0.195055045000000,  0.087713370000000 ]    mass: 150.360000    reduced_to: 15  - symbol: Sm # 16    coordinates: [  0.344824990000000,  0.695055045000000,  0.087713370000000 ]    mass: 150.360000    reduced_to: 15  - symbol: P  # 17    coordinates: [  0.193791000000000,  0.191647805000000,  0.746336060000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.193791000000000,  0.691647805000000,  0.746336060000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.806209000000000,  0.308352195000000,  0.253663940000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.806209000000000,  0.808352195000000,  0.253663940000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 21    coordinates: [  0.806209000000000,  0.441647805000000,  0.753663940000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.806209000000000,  0.941647805000000,  0.753663940000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.193791000000000,  0.058352195000000,  0.246336060000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.193791000000000,  0.558352195000000,  0.246336060000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 25    coordinates: [  0.673920210000000,  0.198507295000000,  0.251617890000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.673920210000000,  0.698507295000000,  0.251617890000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.326079790000000,  0.448507295000000,  0.248382110000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.326079790000000,  0.948507295000000,  0.248382110000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 29    coordinates: [  0.673920210000000,  0.051492705000000,  0.751617890000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.673920210000000,  0.551492705000000,  0.751617890000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 31    coordinates: [  0.326079790000000,  0.301492705000000,  0.748382110000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.326079790000000,  0.801492705000000,  0.748382110000000 ]    mass: 30.973762    reduced_to: 31  - symbol: S  # 33    coordinates: [  0.590127850000000,  0.094454050000000,  0.562158970000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.590127850000000,  0.594454050000000,  0.562158970000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.907488240000000,  0.253736185000000,  0.157955530000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.907488240000000,  0.753736185000000,  0.157955530000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 37    coordinates: [  0.783808280000000,  0.147762645000000,  0.871704210000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.783808280000000,  0.647762645000000,  0.871704210000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.216191720000000,  0.352237355000000,  0.128295790000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.216191720000000,  0.852237355000000,  0.128295790000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 41    coordinates: [  0.308847660000000,  0.159332270000000,  0.351695860000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.308847660000000,  0.659332270000000,  0.351695860000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.590127850000000,  0.155545950000000,  0.062158970000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.590127850000000,  0.655545950000000,  0.062158970000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 45    coordinates: [  0.308847660000000,  0.090667730000000,  0.851695860000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.308847660000000,  0.590667730000000,  0.851695860000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 47    coordinates: [  0.451614380000000,  0.237764625000000,  0.685126410000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.451614380000000,  0.737764625000000,  0.685126410000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 49    coordinates: [  0.548385620000000,  0.487764625000000,  0.814873590000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.548385620000000,  0.987764625000000,  0.814873590000000 ]    mass: 32.065000    reduced_to: 49  - 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