# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba80ee19-5808-4b68-8648-e9a68ec753b4/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 Ag3AsS3 / R3c (161) / materials id 555843](https://mdr.nims.go.jp/datasets/37734eb3-89fd-40a4-9793-0e27fb5bca57)

## 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: "R3c"  number: 161  Hall_symbol: "R 3 -2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.301815706666671,     3.061004729999997,     2.903671463333330 ] # a  - [    -5.301815713333327,     3.061004729999997,     2.903671463333330 ] # b  - [     0.000000006666672,    -6.122009460000003,     2.903671463333330 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.949573010000000,  0.398861900000002,  0.620506700000000 ]    mass: 107.868200  - symbol: Ag # 2    coordinates: [  0.120506700000000,  0.898861890000003,  0.449573000000000 ]    mass: 107.868200  - symbol: Ag # 3    coordinates: [  0.398861910000000,  0.620506690000002,  0.949573010000000 ]    mass: 107.868200  - symbol: Ag # 4    coordinates: [  0.898861910000000,  0.449572980000003,  0.120506700000000 ]    mass: 107.868200  - symbol: Ag # 5    coordinates: [  0.620506700000000,  0.949573000000002,  0.398861910000000 ]    mass: 107.868200  - symbol: Ag # 6    coordinates: [  0.449573000000000,  0.120506680000003,  0.898861910000000 ]    mass: 107.868200  - symbol: As # 7    coordinates: [  0.354336390000000,  0.354336390000001,  0.354336390000000 ]    mass: 74.921600  - symbol: As # 8    coordinates: [  0.854336390000000,  0.854336390000003,  0.854336390000000 ]    mass: 74.921600  - symbol: S  # 9    coordinates: [  0.606294520000000,  0.581839760000001,  0.270387750000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.581839790000000,  0.270387720000002,  0.606294520000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.106294520000000,  0.770387730000001,  0.081839800000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.270387750000000,  0.606294490000001,  0.581839790000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.081839800000000,  0.106294490000001,  0.770387760000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.770387760000000,  0.081839770000001,  0.106294520000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.094307314201232,     0.054448353296411,     0.114797192982252 ] # a*  - [    -0.094307314201232,     0.054448353091016,     0.114797192982252 ] # b*  - [     0.000000000000000,    -0.108896706387426,     0.114797192982252 ] # c*unit_cell:  lattice:  - [    10.603631419999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.301815720000000,     9.183014190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.711014390000001 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.293259140000000,  0.035807170000000,  0.656313870000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.297526170000000,  0.373407530000000,  0.822980530000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.742548040000000,  0.706740860000000,  0.656313870000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 4    coordinates: [  0.075881380000000,  0.702473830000000,  0.822980530000000 ]    mass: 107.868200    reduced_to: 4  - symbol: Ag # 5    coordinates: [  0.964192830000000,  0.257451960000000,  0.656313870000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 6    coordinates: [  0.626592470000000,  0.924118620000000,  0.822980530000000 ]    mass: 107.868200    reduced_to: 6  - symbol: Ag # 7    coordinates: [  0.959925800000000,  0.369140500000000,  0.989647200000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 8    coordinates: [  0.964192830000000,  0.706740860000000,  0.156313870000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 9    coordinates: [  0.409214710000000,  0.040074200000000,  0.989647200000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 10    coordinates: [  0.742548040000000,  0.035807170000000,  0.156313870000000 ]    mass: 107.868200    reduced_to: 4  - symbol: Ag # 11    coordinates: [  0.630859500000000,  0.590785290000000,  0.989647200000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 12    coordinates: [  0.293259140000000,  0.257451960000000,  0.156313870000000 ]    mass: 107.868200    reduced_to: 6  - symbol: Ag # 13    coordinates: [  0.626592470000000,  0.702473830000000,  0.322980530000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 14    coordinates: [  0.630859500000000,  0.040074200000000,  0.489647200000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 15    coordinates: [  0.075881380000000,  0.373407530000000,  0.322980530000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 16    coordinates: [  0.409214710000000,  0.369140500000000,  0.489647200000000 ]    mass: 107.868200    reduced_to: 4  - symbol: Ag # 17    coordinates: [  0.297526170000000,  0.924118620000000,  0.322980530000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 18    coordinates: [  0.959925800000000,  0.590785290000000,  0.489647200000000 ]    mass: 107.868200    reduced_to: 6  - symbol: As # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.354336390000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.854336390000000 ]    mass: 74.921600    reduced_to: 20  - symbol: As # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.687669720000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.187669720000000 ]    mass: 74.921600    reduced_to: 20  - symbol: As # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.021003050000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.521003050000000 ]    mass: 74.921600    reduced_to: 20  - symbol: S  # 25    coordinates: [  0.120120510000000,  0.215786260000000,  0.486174010000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.095665780000000,  0.879879490000000,  0.486174010000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.786787170000000,  0.237667550000000,  0.319507350000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.784213740000000,  0.904334220000000,  0.486174010000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.762332450000000,  0.549119590000000,  0.319507350000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.450880410000000,  0.213212830000000,  0.319507350000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.786787170000000,  0.549119590000000,  0.819507350000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 32    coordinates: [  0.762332450000000,  0.213212830000000,  0.819507350000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 33    coordinates: [  0.453453840000000,  0.571000890000000,  0.652840680000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 34    coordinates: [  0.450880410000000,  0.237667550000000,  0.819507350000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 35    coordinates: [  0.428999110000000,  0.882452930000000,  0.652840680000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 36    coordinates: [  0.117547070000000,  0.546546160000000,  0.652840680000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 37    coordinates: [  0.453453840000000,  0.882452930000000,  0.152840680000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 38    coordinates: [  0.428999110000000,  0.546546160000000,  0.152840680000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 39    coordinates: [  0.120120510000000,  0.904334220000000,  0.986174010000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 40    coordinates: [  0.117547070000000,  0.571000890000000,  0.152840680000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 41    coordinates: [  0.095665780000000,  0.215786260000000,  0.986174010000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 42    coordinates: [  0.784213740000000,  0.879879490000000,  0.986174010000000 ]    mass: 32.065000    reduced_to: 30supercell:  lattice:  - [    10.603631419999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.301815720000000,     9.183014190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.422028780000002 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.293259140000000,  0.035807170000000,  0.328156935000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.293259140000000,  0.035807170000000,  0.828156935000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 3    coordinates: [  0.297526170000000,  0.373407530000000,  0.411490265000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 4    coordinates: [  0.297526170000000,  0.373407530000000,  0.911490265000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 5    coordinates: [  0.742548040000000,  0.706740860000000,  0.328156935000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 6    coordinates: [  0.742548040000000,  0.706740860000000,  0.828156935000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 7    coordinates: [  0.075881380000000,  0.702473830000000,  0.411490265000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 8    coordinates: [  0.075881380000000,  0.702473830000000,  0.911490265000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 9    coordinates: [  0.964192830000000,  0.257451960000000,  0.328156935000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 10    coordinates: [  0.964192830000000,  0.257451960000000,  0.828156935000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 11    coordinates: [  0.626592470000000,  0.924118620000000,  0.411490265000000 ]    mass: 107.868200    reduced_to: 11  - symbol: Ag # 12    coordinates: [  0.626592470000000,  0.924118620000000,  0.911490265000000 ]    mass: 107.868200    reduced_to: 11  - symbol: Ag # 13    coordinates: [  0.959925800000000,  0.369140500000000,  0.494823600000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 14    coordinates: [  0.959925800000000,  0.369140500000000,  0.994823600000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 15    coordinates: [  0.964192830000000,  0.706740860000000,  0.078156935000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 16    coordinates: [  0.964192830000000,  0.706740860000000,  0.578156935000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 17    coordinates: [  0.409214710000000,  0.040074200000000,  0.494823600000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 18    coordinates: [  0.409214710000000,  0.040074200000000,  0.994823600000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 19    coordinates: [  0.742548040000000,  0.035807170000000,  0.078156935000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 20    coordinates: [  0.742548040000000,  0.035807170000000,  0.578156935000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 21    coordinates: [  0.630859500000000,  0.590785290000000,  0.494823600000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 22    coordinates: [  0.630859500000000,  0.590785290000000,  0.994823600000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 23    coordinates: [  0.293259140000000,  0.257451960000000,  0.078156935000000 ]    mass: 107.868200    reduced_to: 11  - symbol: Ag # 24    coordinates: [  0.293259140000000,  0.257451960000000,  0.578156935000000 ]    mass: 107.868200    reduced_to: 11  - symbol: Ag # 25    coordinates: [  0.626592470000000,  0.702473830000000,  0.161490265000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 26    coordinates: [  0.626592470000000,  0.702473830000000,  0.661490265000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 27    coordinates: [  0.630859500000000,  0.040074200000000,  0.244823600000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 28    coordinates: [  0.630859500000000,  0.040074200000000,  0.744823600000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 29    coordinates: [  0.075881380000000,  0.373407530000000,  0.161490265000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 30    coordinates: [  0.075881380000000,  0.373407530000000,  0.661490265000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 31    coordinates: [  0.409214710000000,  0.369140500000000,  0.244823600000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 32    coordinates: [  0.409214710000000,  0.369140500000000,  0.744823600000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 33    coordinates: [  0.297526170000000,  0.924118620000000,  0.161490265000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 34    coordinates: [  0.297526170000000,  0.924118620000000,  0.661490265000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 35    coordinates: [  0.959925800000000,  0.590785290000000,  0.244823600000000 ]    mass: 107.868200    reduced_to: 11  - symbol: Ag # 36    coordinates: [  0.959925800000000,  0.590785290000000,  0.744823600000000 ]    mass: 107.868200    reduced_to: 11  - symbol: As # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.177168195000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.677168195000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.427168195000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.927168195000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.343834860000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 42    coordinates: [  0.666666670000000,  0.333333330000000,  0.843834860000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 43    coordinates: [  0.666666670000000,  0.333333330000000,  0.093834860000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.593834860000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 45    coordinates: [  0.333333330000000,  0.666666670000000,  0.010501525000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 46    coordinates: [  0.333333330000000,  0.666666670000000,  0.510501525000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 47    coordinates: [  0.333333330000000,  0.666666670000000,  0.260501525000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 48    coordinates: [  0.333333330000000,  0.666666670000000,  0.760501525000000 ]    mass: 74.921600    reduced_to: 39  - symbol: S  # 49    coordinates: [  0.120120510000000,  0.215786260000000,  0.243087005000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.120120510000000,  0.215786260000000,  0.743087005000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.095665780000000,  0.879879490000000,  0.243087005000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.095665780000000,  0.879879490000000,  0.743087005000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 53    coordinates: [  0.786787170000000,  0.237667550000000,  0.159753675000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.786787170000000,  0.237667550000000,  0.659753675000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.784213740000000,  0.904334220000000,  0.243087005000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.784213740000000,  0.904334220000000,  0.743087005000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 57    coordinates: [  0.762332450000000,  0.549119590000000,  0.159753675000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.762332450000000,  0.549119590000000,  0.659753675000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.450880410000000,  0.213212830000000,  0.159753675000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.450880410000000,  0.213212830000000,  0.659753675000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 61    coordinates: [  0.786787170000000,  0.549119590000000,  0.409753675000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 62    coordinates: [  0.786787170000000,  0.549119590000000,  0.909753675000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 63    coordinates: [  0.762332450000000,  0.213212830000000,  0.409753675000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 64    coordinates: [  0.762332450000000,  0.213212830000000,  0.909753675000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 65    coordinates: [  0.453453840000000,  0.571000890000000,  0.326420340000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 66    coordinates: [  0.453453840000000,  0.571000890000000,  0.826420340000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 67    coordinates: [  0.450880410000000,  0.237667550000000,  0.409753675000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 68    coordinates: [  0.450880410000000,  0.237667550000000,  0.909753675000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 69    coordinates: [  0.428999110000000,  0.882452930000000,  0.326420340000000 ]    mass: 32.065000    reduced_to: 57  - 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symbol: S  # 78    coordinates: [  0.120120510000000,  0.904334220000000,  0.993087005000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 79    coordinates: [  0.117547070000000,  0.571000890000000,  0.076420340000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 80    coordinates: [  0.117547070000000,  0.571000890000000,  0.576420340000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 81    coordinates: [  0.095665780000000,  0.215786260000000,  0.493087005000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 82    coordinates: [  0.095665780000000,  0.215786260000000,  0.993087005000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 83    coordinates: [  0.784213740000000,  0.879879490000000,  0.493087005000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 84    coordinates: [  0.784213740000000,  0.879879490000000,  0.993087005000000 ]    mass: 32.065000    reduced_to: 59displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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