# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/85fb8c5a-4de0-4785-a37b-84e1791a1354/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 Ba3Sn2S7 / P2_1/c (14) / materials id 556291](https://mdr.nims.go.jp/datasets/4597f003-3b44-4c13-b836-9c6ce569cf0b)

## 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:  - [    11.035038200000001,     0.000000000000000,    -0.000495170000000 ] # a  - [     0.000000000000000,     6.739691510000000,     0.000000000000000 ] # b  - [    -3.446334290000000,     0.000000000000000,    18.320907389999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.742204850000000,  0.224338240000000,  0.835235800000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.511583450000000,  0.216567160000000,  0.109031470000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.488416550000000,  0.783432840000000,  0.890968530000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.058946440000000,  0.733459610000000,  0.889754280000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.941053560000000,  0.266540390000000,  0.110245720000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.058946440000000,  0.766540390000000,  0.389754280000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.257795150000000,  0.724338240000000,  0.664764200000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.488416550000000,  0.716567160000000,  0.390968530000000 ]    mass: 137.327000  - symbol: Ba # 9    coordinates: [  0.257795150000000,  0.775661760000000,  0.164764200000000 ]    mass: 137.327000  - symbol: Ba # 10    coordinates: [  0.941053560000000,  0.233459610000000,  0.610245720000000 ]    mass: 137.327000  - symbol: Ba # 11    coordinates: [  0.742204850000000,  0.275661760000000,  0.335235800000000 ]    mass: 137.327000  - symbol: Ba # 12    coordinates: [  0.511583450000000,  0.283432840000000,  0.609031470000000 ]    mass: 137.327000  - symbol: Sn # 13    coordinates: [  0.725931020000000,  0.697393230000000,  0.196918310000000 ]    mass: 118.710000  - symbol: Sn # 14    coordinates: [  0.205224440000000,  0.204687710000000,  0.996810630000000 ]    mass: 118.710000  - symbol: Sn # 15    coordinates: [  0.274068980000000,  0.197393230000000,  0.303081690000000 ]    mass: 118.710000  - symbol: Sn # 16    coordinates: [  0.274068980000000,  0.302606770000000,  0.803081690000000 ]    mass: 118.710000  - symbol: Sn # 17    coordinates: [  0.205224440000000,  0.295312290000000,  0.496810630000000 ]    mass: 118.710000  - symbol: Sn # 18    coordinates: [  0.794775560000000,  0.795312290000000,  0.003189370000000 ]    mass: 118.710000  - symbol: Sn # 19    coordinates: [  0.725931020000000,  0.802606770000000,  0.696918310000000 ]    mass: 118.710000  - symbol: Sn # 20    coordinates: [  0.794775560000000,  0.704687710000000,  0.503189370000000 ]    mass: 118.710000  - symbol: S  # 21    coordinates: [  0.323467810000000,  0.428250130000000,  0.932197520000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.767057250000000,  0.816270370000000,  0.379890970000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.998321210000000,  0.273514930000000,  0.439472630000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.454887290000000,  0.443830650000000,  0.768759010000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.680891080000000,  0.401118740000000,  0.490148020000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.907661860000000,  0.523643830000000,  0.247849870000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.246960570000000,  0.955205780000000,  0.806621200000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.001678790000000,  0.773514930000000,  0.060527370000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.676532190000000,  0.571749870000000,  0.067802480000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.001678790000000,  0.726485070000000,  0.560527370000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.323467810000000,  0.071749870000000,  0.432197520000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.545112710000000,  0.943830650000000,  0.731240990000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.545112710000000,  0.556169350000000,  0.231240990000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.753039430000000,  0.455205780000000,  0.693378800000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.319108920000000,  0.901118740000000,  0.009851980000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.767057250000000,  0.683729630000000,  0.879890970000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.092338140000000,  0.476356170000000,  0.752150130000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.680891080000000,  0.098881260000000,  0.990148020000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.319108920000000,  0.598881260000000,  0.509851980000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.998321210000000,  0.226485070000000,  0.939472630000000 ]    mass: 32.065000  - symbol: S  # 41    coordinates: [  0.753039430000000,  0.044794220000000,  0.193378800000000 ]    mass: 32.065000  - symbol: S  # 42    coordinates: [  0.232942750000000,  0.183729630000000,  0.620109030000000 ]    mass: 32.065000  - symbol: S  # 43    coordinates: [  0.454887290000000,  0.056169350000000,  0.268759010000000 ]    mass: 32.065000  - symbol: S  # 44    coordinates: [  0.092338140000000,  0.023643830000000,  0.252150130000000 ]    mass: 32.065000  - symbol: S  # 45    coordinates: [  0.246960570000000,  0.544794220000000,  0.306621200000000 ]    mass: 32.065000  - symbol: S  # 46    coordinates: [  0.232942750000000,  0.316270370000000,  0.120109030000000 ]    mass: 32.065000  - symbol: S  # 47    coordinates: [  0.907661860000000,  0.976356170000000,  0.747849870000000 ]    mass: 32.065000  - symbol: S  # 48    coordinates: [  0.676532190000000,  0.928250130000000,  0.567802480000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.090621203378621,     0.000000000000000,     0.017046697194445 ] # a*  - [     0.000000000000000,     0.148374743638674,     0.000000000000000 ] # b*  - [     0.000002449272862,     0.000000000000000,     0.054582910099686 ] # c*unit_cell:  lattice:  - [    11.035038200000001,     0.000000000000000,    -0.000495170000000 ] # a  - [     0.000000000000000,     6.739691510000000,     0.000000000000000 ] # b  - [    -3.446334290000000,     0.000000000000000,    18.320907389999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.742204850000000,  0.224338240000000,  0.835235800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.511583450000000,  0.216567160000000,  0.109031470000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.488416550000000,  0.783432840000000,  0.890968530000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.058946440000000,  0.733459610000000,  0.889754280000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.941053560000000,  0.266540390000000,  0.110245720000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.058946440000000,  0.766540390000000,  0.389754280000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.257795150000000,  0.724338240000000,  0.664764200000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.488416550000000,  0.716567160000000,  0.390968530000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.257795150000000,  0.775661760000000,  0.164764200000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.941053560000000,  0.233459610000000,  0.610245720000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 11    coordinates: [  0.742204850000000,  0.275661760000000,  0.335235800000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.511583450000000,  0.283432840000000,  0.609031470000000 ]    mass: 137.327000    reduced_to: 12  - symbol: Sn # 13    coordinates: [  0.725931020000000,  0.697393230000000,  0.196918310000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 14    coordinates: [  0.205224440000000,  0.204687710000000,  0.996810630000000 ]    mass: 118.710000    reduced_to: 14  - symbol: Sn # 15    coordinates: [  0.274068980000000,  0.197393230000000,  0.303081690000000 ]    mass: 118.710000    reduced_to: 15  - symbol: Sn # 16    coordinates: [  0.274068980000000,  0.302606770000000,  0.803081690000000 ]    mass: 118.710000    reduced_to: 16  - symbol: Sn # 17    coordinates: [  0.205224440000000,  0.295312290000000,  0.496810630000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 18    coordinates: [  0.794775560000000,  0.795312290000000,  0.003189370000000 ]    mass: 118.710000    reduced_to: 18  - symbol: Sn # 19    coordinates: [  0.725931020000000,  0.802606770000000,  0.696918310000000 ]    mass: 118.710000    reduced_to: 19  - symbol: Sn # 20    coordinates: [  0.794775560000000,  0.704687710000000,  0.503189370000000 ]    mass: 118.710000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.323467810000000,  0.428250130000000,  0.932197520000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.767057250000000,  0.816270370000000,  0.379890970000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.998321210000000,  0.273514930000000,  0.439472630000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.454887290000000,  0.443830650000000,  0.768759010000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.680891080000000,  0.401118740000000,  0.490148020000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.907661860000000,  0.523643830000000,  0.247849870000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.246960570000000,  0.955205780000000,  0.806621200000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.001678790000000,  0.773514930000000,  0.060527370000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.676532190000000,  0.571749870000000,  0.067802480000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.001678790000000,  0.726485070000000,  0.560527370000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.323467810000000,  0.071749870000000,  0.432197520000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.545112710000000,  0.943830650000000,  0.731240990000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.545112710000000,  0.556169350000000,  0.231240990000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.753039430000000,  0.455205780000000,  0.693378800000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.319108920000000,  0.901118740000000,  0.009851980000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.767057250000000,  0.683729630000000,  0.879890970000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.092338140000000,  0.476356170000000,  0.752150130000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.680891080000000,  0.098881260000000,  0.990148020000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.319108920000000,  0.598881260000000,  0.509851980000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.998321210000000,  0.226485070000000,  0.939472630000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.753039430000000,  0.044794220000000,  0.193378800000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.232942750000000,  0.183729630000000,  0.620109030000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.454887290000000,  0.056169350000000,  0.268759010000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.092338140000000,  0.023643830000000,  0.252150130000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.246960570000000,  0.544794220000000,  0.306621200000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.232942750000000,  0.316270370000000,  0.120109030000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.907661860000000,  0.976356170000000,  0.747849870000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.676532190000000,  0.928250130000000,  0.567802480000000 ]    mass: 32.065000    reduced_to: 48supercell:  lattice:  - [    11.035038200000001,     0.000000000000000,    -0.000495170000000 ] # a  - [     0.000000000000000,    13.479383020000000,     0.000000000000000 ] # b  - [    -3.446334290000000,     0.000000000000000,    18.320907389999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.742204850000000,  0.112169120000000,  0.835235800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.742204850000000,  0.612169120000000,  0.835235800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.511583450000000,  0.108283580000000,  0.109031470000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.511583450000000,  0.608283580000000,  0.109031470000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.488416550000000,  0.391716420000000,  0.890968530000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.488416550000000,  0.891716420000000,  0.890968530000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.058946440000000,  0.366729805000000,  0.889754280000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.058946440000000,  0.866729805000000,  0.889754280000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.941053560000000,  0.133270195000000,  0.110245720000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.941053560000000,  0.633270195000000,  0.110245720000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.058946440000000,  0.383270195000000,  0.389754280000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.058946440000000,  0.883270195000000,  0.389754280000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 13    coordinates: [  0.257795150000000,  0.362169120000000,  0.664764200000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.257795150000000,  0.862169120000000,  0.664764200000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 15    coordinates: [  0.488416550000000,  0.358283580000000,  0.390968530000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 16    coordinates: [  0.488416550000000,  0.858283580000000,  0.390968530000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 17    coordinates: [  0.257795150000000,  0.387830880000000,  0.164764200000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 18    coordinates: [  0.257795150000000,  0.887830880000000,  0.164764200000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 19    coordinates: [  0.941053560000000,  0.116729805000000,  0.610245720000000 ]    mass: 137.327000    reduced_to: 19  - symbol: Ba # 20    coordinates: [  0.941053560000000,  0.616729805000000,  0.610245720000000 ]    mass: 137.327000    reduced_to: 19  - symbol: Ba # 21    coordinates: [  0.742204850000000,  0.137830880000000,  0.335235800000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 22    coordinates: [  0.742204850000000,  0.637830880000000,  0.335235800000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 23    coordinates: [  0.511583450000000,  0.141716420000000,  0.609031470000000 ]    mass: 137.327000    reduced_to: 23  - symbol: Ba # 24    coordinates: [  0.511583450000000,  0.641716420000000,  0.609031470000000 ]    mass: 137.327000    reduced_to: 23  - symbol: Sn # 25    coordinates: [  0.725931020000000,  0.348696615000000,  0.196918310000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 26    coordinates: [  0.725931020000000,  0.848696615000000,  0.196918310000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 27    coordinates: [  0.205224440000000,  0.102343855000000,  0.996810630000000 ]    mass: 118.710000    reduced_to: 27  - symbol: Sn # 28    coordinates: [  0.205224440000000,  0.602343855000000,  0.996810630000000 ]    mass: 118.710000    reduced_to: 27  - symbol: Sn # 29    coordinates: [  0.274068980000000,  0.098696615000000,  0.303081690000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 30    coordinates: [  0.274068980000000,  0.598696615000000,  0.303081690000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 31    coordinates: [  0.274068980000000,  0.151303385000000,  0.803081690000000 ]    mass: 118.710000    reduced_to: 31  - symbol: Sn # 32    coordinates: [  0.274068980000000,  0.651303385000000,  0.803081690000000 ]    mass: 118.710000    reduced_to: 31  - symbol: Sn # 33    coordinates: [  0.205224440000000,  0.147656145000000,  0.496810630000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 34    coordinates: [  0.205224440000000,  0.647656145000000,  0.496810630000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 35    coordinates: [  0.794775560000000,  0.397656145000000,  0.003189370000000 ]    mass: 118.710000    reduced_to: 35  - symbol: Sn # 36    coordinates: [  0.794775560000000,  0.897656145000000,  0.003189370000000 ]    mass: 118.710000    reduced_to: 35  - symbol: Sn # 37    coordinates: [  0.725931020000000,  0.401303385000000,  0.696918310000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 38    coordinates: [  0.725931020000000,  0.901303385000000,  0.696918310000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 39    coordinates: [  0.794775560000000,  0.352343855000000,  0.503189370000000 ]    mass: 118.710000    reduced_to: 39  - symbol: Sn # 40    coordinates: [  0.794775560000000,  0.852343855000000,  0.503189370000000 ]    mass: 118.710000    reduced_to: 39  - symbol: S  # 41    coordinates: [  0.323467810000000,  0.214125065000000,  0.932197520000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.323467810000000,  0.714125065000000,  0.932197520000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.767057250000000,  0.408135185000000,  0.379890970000000 ]    mass: 32.065000    reduced_to: 43  - 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