# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ddb8aa28-4e51-4f2f-90d0-6de24d87f057/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 Sb8Pb5S17 / C2/c (15) / materials id 642227](https://mdr.nims.go.jp/datasets/70e9425b-d7b7-45a0-9446-f90c9b68a6a3)

## 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,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.709365310000000,    -5.812159915000000,    -0.019402090000000 ] # a  - [     6.709365310000000,     5.812159915000000,    -0.019402090000000 ] # b  - [    -5.590356990000000,     0.000000000000000,    19.027971619999999 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.204334540000000,  0.815982060000000,  0.027203750000000 ]    mass: 121.760000  - symbol: Sb # 2    coordinates: [  0.541581820000000,  0.918318680000000,  0.416107560000000 ]    mass: 121.760000  - symbol: Sb # 3    coordinates: [  0.184017940000000,  0.795665460000000,  0.472796250000000 ]    mass: 121.760000  - symbol: Sb # 4    coordinates: [  0.834838470000000,  0.078791890000000,  0.334780350000000 ]    mass: 121.760000  - symbol: Sb # 5    coordinates: [  0.518415200000000,  0.479598280000000,  0.397349960000000 ]    mass: 121.760000  - symbol: Sb # 6    coordinates: [  0.520401720000000,  0.481584800000000,  0.102650040000000 ]    mass: 121.760000  - symbol: Sb # 7    coordinates: [  0.795665460000000,  0.184017940000000,  0.972796250000000 ]    mass: 121.760000  - symbol: Sb # 8    coordinates: [  0.458418180000000,  0.081681320000000,  0.583892440000000 ]    mass: 121.760000  - symbol: Sb # 9    coordinates: [  0.479598280000000,  0.518415200000000,  0.897349960000000 ]    mass: 121.760000  - symbol: Sb # 10    coordinates: [  0.481584800000000,  0.520401720000000,  0.602650040000000 ]    mass: 121.760000  - symbol: Sb # 11    coordinates: [  0.081681320000000,  0.458418180000000,  0.083892440000000 ]    mass: 121.760000  - symbol: Sb # 12    coordinates: [  0.918318680000000,  0.541581820000000,  0.916107560000000 ]    mass: 121.760000  - symbol: Sb # 13    coordinates: [  0.165161530000000,  0.921208110000000,  0.665219650000000 ]    mass: 121.760000  - symbol: Sb # 14    coordinates: [  0.815982060000000,  0.204334540000000,  0.527203750000000 ]    mass: 121.760000  - symbol: Sb # 15    coordinates: [  0.921208110000000,  0.165161530000000,  0.165219650000000 ]    mass: 121.760000  - symbol: Sb # 16    coordinates: [  0.078791890000000,  0.834838470000000,  0.834780350000000 ]    mass: 121.760000  - symbol: Pb # 17    coordinates: [  0.816140620000000,  0.183859380000000,  0.750000000000000 ]    mass: 207.200000  - symbol: Pb # 18    coordinates: [  0.678100930000000,  0.849411110000000,  0.051251900000000 ]    mass: 207.200000  - symbol: Pb # 19    coordinates: [  0.183859380000000,  0.816140620000000,  0.250000000000000 ]    mass: 207.200000  - symbol: Pb # 20    coordinates: [  0.849411110000000,  0.678100930000000,  0.551251900000000 ]    mass: 207.200000  - symbol: Pb # 21    coordinates: [  0.140083890000000,  0.400706350000000,  0.679372140000000 ]    mass: 207.200000  - symbol: Pb # 22    coordinates: [  0.599293650000000,  0.859916110000000,  0.820627860000000 ]    mass: 207.200000  - symbol: Pb # 23    coordinates: [  0.321899070000000,  0.150588890000000,  0.948748100000000 ]    mass: 207.200000  - symbol: Pb # 24    coordinates: [  0.400706350000000,  0.140083890000000,  0.179372140000000 ]    mass: 207.200000  - symbol: Pb # 25    coordinates: [  0.150588890000000,  0.321899070000000,  0.448748100000000 ]    mass: 207.200000  - symbol: Pb # 26    coordinates: [  0.859916110000000,  0.599293650000000,  0.320627860000000 ]    mass: 207.200000  - symbol: S  # 27    coordinates: [  0.847436320000000,  0.889242200000000,  0.939592230000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.532998600000000,  0.687459480000000,  0.321326580000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.847597850000000,  0.859305410000000,  0.743238930000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.751564240000000,  0.027290640000000,  0.602685880000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.819682670000000,  0.437872790000000,  0.435938840000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.905776000000000,  0.448552480000000,  0.166780360000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.312540520000000,  0.467001400000000,  0.178673420000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.562127210000000,  0.180317330000000,  0.064061160000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.889242200000000,  0.847436320000000,  0.439592230000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.859305410000000,  0.847597850000000,  0.243238930000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.140694590000000,  0.152402150000000,  0.756761070000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.094224000000000,  0.551447520000000,  0.833219640000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.194035700000000,  0.569724020000000,  0.374989690000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.481900690000000,  0.307583170000000,  0.497389900000000 ]    mass: 32.065000  - symbol: S  # 41    coordinates: [  0.518099310000000,  0.692416830000000,  0.502610100000000 ]    mass: 32.065000  - symbol: S  # 42    coordinates: [  0.551447520000000,  0.094224000000000,  0.333219640000000 ]    mass: 32.065000  - symbol: S  # 43    coordinates: [  0.430275980000000,  0.805964300000000,  0.125010310000000 ]    mass: 32.065000  - symbol: S  # 44    coordinates: [  0.692416830000000,  0.518099310000000,  0.002610100000000 ]    mass: 32.065000  - symbol: S  # 45    coordinates: [  0.737295690000000,  0.262704310000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 46    coordinates: [  0.307583170000000,  0.481900690000000,  0.997389900000000 ]    mass: 32.065000  - symbol: S  # 47    coordinates: [  0.687459480000000,  0.532998600000000,  0.821326580000000 ]    mass: 32.065000  - symbol: S  # 48    coordinates: [  0.180317330000000,  0.562127210000000,  0.564061160000000 ]    mass: 32.065000  - symbol: S  # 49    coordinates: [  0.152563680000000,  0.110757800000000,  0.060407770000000 ]    mass: 32.065000  - symbol: S  # 50    coordinates: [  0.110757800000000,  0.152563680000000,  0.560407770000000 ]    mass: 32.065000  - symbol: S  # 51    coordinates: [  0.569724020000000,  0.194035700000000,  0.874989690000000 ]    mass: 32.065000  - symbol: S  # 52    coordinates: [  0.467001400000000,  0.312540520000000,  0.678673420000000 ]    mass: 32.065000  - symbol: S  # 53    coordinates: [  0.027290640000000,  0.751564240000000,  0.102685880000000 ]    mass: 32.065000  - symbol: S  # 54    coordinates: [  0.248435760000000,  0.972709360000000,  0.397314120000000 ]    mass: 32.065000  - symbol: S  # 55    coordinates: [  0.972709360000000,  0.248435760000000,  0.897314120000000 ]    mass: 32.065000  - symbol: S  # 56    coordinates: [  0.437872790000000,  0.819682670000000,  0.935938840000000 ]    mass: 32.065000  - symbol: S  # 57    coordinates: [  0.805964300000000,  0.430275980000000,  0.625010310000000 ]    mass: 32.065000  - symbol: S  # 58    coordinates: [  0.262704310000000,  0.737295690000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 59    coordinates: [  0.152402150000000,  0.140694590000000,  0.256761070000000 ]    mass: 32.065000  - symbol: S  # 60    coordinates: [  0.448552480000000,  0.905776000000000,  0.666780360000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.074586065554964,    -0.086026538724374,     0.021913146669482 ] # a*  - [     0.074586065554964,     0.086026538724374,     0.021913146669482 ] # b*  - [     0.000152105078307,     0.000000000000000,     0.052598897122369 ] # c*unit_cell:  lattice:  - [    13.418730620000000,     0.000000000000000,    -0.038804180000000 ] # a  - [     0.000000000000000,    11.624319829999999,     0.000000000000000 ] # b  - [    -5.590356990000000,     0.000000000000000,    19.027971619999999 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.510158300000000,  0.305823760000000,  0.027203750000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 2    coordinates: [  0.729950250000000,  0.188368430000000,  0.416107560000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 3    coordinates: [  0.489841700000000,  0.305823760000000,  0.472796250000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 4    coordinates: [  0.456815180000000,  0.621976710000000,  0.334780350000000 ]    mass: 121.760000    reduced_to: 4  - symbol: Sb # 5    coordinates: [  0.499006740000000,  0.980591540000000,  0.397349960000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 6    coordinates: [  0.500993260000000,  0.980591540000000,  0.102650040000000 ]    mass: 121.760000    reduced_to: 6  - symbol: Sb # 7    coordinates: [  0.489841700000000,  0.694176240000000,  0.972796250000000 ]    mass: 121.760000    reduced_to: 7  - symbol: Sb # 8    coordinates: [  0.270049750000000,  0.811631570000000,  0.583892440000000 ]    mass: 121.760000    reduced_to: 8  - symbol: Sb # 9    coordinates: [  0.499006740000000,  0.019408460000000,  0.897349960000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 10    coordinates: [  0.500993260000000,  0.019408460000000,  0.602650040000000 ]    mass: 121.760000    reduced_to: 10  - symbol: Sb # 11    coordinates: [  0.270049750000000,  0.188368430000000,  0.083892440000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Sb # 12    coordinates: [  0.729950250000000,  0.811631570000000,  0.916107560000000 ]    mass: 121.760000    reduced_to: 12  - symbol: Sb # 13    coordinates: [  0.543184820000000,  0.378023290000000,  0.665219650000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.510158300000000,  0.694176240000000,  0.527203750000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.543184820000000,  0.621976710000000,  0.165219650000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.456815180000000,  0.378023290000000,  0.834780350000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 17    coordinates: [  0.010158300000000,  0.805823760000000,  0.027203750000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 18    coordinates: [  0.229950250000000,  0.688368430000000,  0.416107560000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 19    coordinates: [  0.989841700000000,  0.805823760000000,  0.472796250000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 20    coordinates: [  0.956815180000000,  0.121976710000000,  0.334780350000000 ]    mass: 121.760000    reduced_to: 4  - symbol: Sb # 21    coordinates: [  0.999006740000000,  0.480591540000000,  0.397349960000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 22    coordinates: [  0.000993260000000,  0.480591540000000,  0.102650040000000 ]    mass: 121.760000    reduced_to: 6  - symbol: Sb # 23    coordinates: [  0.989841700000000,  0.194176240000000,  0.972796250000000 ]    mass: 121.760000    reduced_to: 7  - symbol: Sb # 24    coordinates: [  0.770049750000000,  0.311631570000000,  0.583892440000000 ]    mass: 121.760000    reduced_to: 8  - symbol: Sb # 25    coordinates: [  0.999006740000000,  0.519408460000000,  0.897349960000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 26    coordinates: [  0.000993260000000,  0.519408460000000,  0.602650040000000 ]    mass: 121.760000    reduced_to: 10  - symbol: Sb # 27    coordinates: [  0.770049750000000,  0.688368430000000,  0.083892440000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Sb # 28    coordinates: [  0.229950250000000,  0.311631570000000,  0.916107560000000 ]    mass: 121.760000    reduced_to: 12  - symbol: Sb # 29    coordinates: [  0.043184820000000,  0.878023290000000,  0.665219650000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 30    coordinates: [  0.010158300000000,  0.194176240000000,  0.527203750000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 31    coordinates: [  0.043184820000000,  0.121976710000000,  0.165219650000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 32    coordinates: [  0.956815180000000,  0.878023290000000,  0.834780350000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Pb # 33    coordinates: [  0.500000000000000,  0.683859380000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 33  - symbol: Pb # 34    coordinates: [  0.763756020000000,  0.085655090000000,  0.051251900000000 ]    mass: 207.200000    reduced_to: 34  - symbol: Pb # 35    coordinates: [  0.500000000000000,  0.316140620000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 35  - symbol: Pb # 36    coordinates: [  0.763756020000000,  0.914344910000000,  0.551251900000000 ]    mass: 207.200000    reduced_to: 36  - symbol: Pb # 37    coordinates: [  0.270395120000000,  0.130311230000000,  0.679372140000000 ]    mass: 207.200000    reduced_to: 37  - symbol: Pb # 38    coordinates: [  0.729604880000000,  0.130311230000000,  0.820627860000000 ]    mass: 207.200000    reduced_to: 38  - symbol: Pb # 39    coordinates: [  0.236243980000000,  0.914344910000000,  0.948748100000000 ]    mass: 207.200000    reduced_to: 39  - symbol: Pb # 40    coordinates: [  0.270395120000000,  0.869688770000000,  0.179372140000000 ]    mass: 207.200000    reduced_to: 40  - symbol: Pb # 41    coordinates: [  0.236243980000000,  0.085655090000000,  0.448748100000000 ]    mass: 207.200000    reduced_to: 41  - symbol: Pb # 42    coordinates: [  0.729604880000000,  0.869688770000000,  0.320627860000000 ]    mass: 207.200000    reduced_to: 42  - symbol: Pb # 43    coordinates: [  0.000000000000000,  0.183859380000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 33  - symbol: Pb # 44    coordinates: [  0.263756020000000,  0.585655090000000,  0.051251900000000 ]    mass: 207.200000    reduced_to: 34  - symbol: Pb # 45    coordinates: [  0.000000000000000,  0.816140620000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 35  - symbol: Pb # 46    coordinates: [  0.263756020000000,  0.414344910000000,  0.551251900000000 ]    mass: 207.200000    reduced_to: 36  - symbol: Pb # 47    coordinates: [  0.770395120000000,  0.630311230000000,  0.679372140000000 ]    mass: 207.200000    reduced_to: 37  - symbol: Pb # 48    coordinates: [  0.229604880000000,  0.630311230000000,  0.820627860000000 ]    mass: 207.200000    reduced_to: 38  - symbol: Pb # 49    coordinates: [  0.736243980000000,  0.414344910000000,  0.948748100000000 ]    mass: 207.200000    reduced_to: 39  - symbol: Pb # 50    coordinates: [  0.770395120000000,  0.369688770000000,  0.179372140000000 ]    mass: 207.200000    reduced_to: 40  - symbol: Pb # 51    coordinates: [  0.736243980000000,  0.585655090000000,  0.448748100000000 ]    mass: 207.200000    reduced_to: 41  - symbol: Pb # 52    coordinates: [  0.229604880000000,  0.369688770000000,  0.320627860000000 ]    mass: 207.200000    reduced_to: 42  - symbol: S  # 53    coordinates: [  0.868339260000000,  0.020902940000000,  0.939592230000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.610229040000000,  0.077230440000000,  0.321326580000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 55    coordinates: [  0.853451630000000,  0.005853780000000,  0.743238930000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.389427440000000,  0.637863200000000,  0.602685880000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.628777730000000,  0.809095060000000,  0.435938840000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.677164240000000,  0.771388240000000,  0.166780360000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.389770960000000,  0.077230440000000,  0.178673420000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.371222270000000,  0.809095060000000,  0.064061160000000 ]    mass: 32.065000    reduced_to: 60  - symbol: S  # 61    coordinates: [  0.868339260000000,  0.979097060000000,  0.439592230000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.853451630000000,  0.994146220000000,  0.243238930000000 ]    mass: 32.065000    reduced_to: 62  - symbol: S  # 63    coordinates: [  0.146548370000000,  0.005853780000000,  0.756761070000000 ]    mass: 32.065000    reduced_to: 63  - symbol: S  # 64    coordinates: [  0.322835760000000,  0.228611760000000,  0.833219640000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 65    coordinates: [  0.381879860000000,  0.187844160000000,  0.374989690000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 66    coordinates: [  0.394741930000000,  0.912841240000000,  0.497389900000000 ]    mass: 32.065000    reduced_to: 66  - symbol: S  # 67    coordinates: [  0.605258070000000,  0.087158760000000,  0.502610100000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 68    coordinates: [  0.322835760000000,  0.771388240000000,  0.333219640000000 ]    mass: 32.065000    reduced_to: 68  - symbol: S  # 69    coordinates: [  0.618120140000000,  0.187844160000000,  0.125010310000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 70    coordinates: [  0.605258070000000,  0.912841240000000,  0.002610100000000 ]    mass: 32.065000    reduced_to: 70  - symbol: S  # 71    coordinates: [  0.500000000000000,  0.762704310000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 71  - symbol: S  # 72    coordinates: [  0.394741930000000,  0.087158760000000,  0.997389900000000 ]    mass: 32.065000    reduced_to: 72  - 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