# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/93de75c1-580c-4808-ba4a-7ba02a871703/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 Sc2S3 / C2/m (12) / materials id 684969](https://mdr.nims.go.jp/datasets/ceb088c0-7127-4fc6-a19f-b311ab9ffac9)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "C2/m"  number: 12  Hall_symbol: "-C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.155732910000000,    -5.465483495000000,    -0.000589695000000 ] # a  - [     3.155732910000000,     5.465483495000000,    -0.000589695000000 ] # b  - [    -2.093734750000000,     0.000000000000000,     5.925346510000000 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.667291870000000,  0.332708130000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 2    coordinates: [  0.332708130000000,  0.667291870000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: S  # 5    coordinates: [  0.414341560000000,  0.087316100000000,  0.744456220000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.087316100000000,  0.414341560000000,  0.744456220000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.742083080000000,  0.742083080000000,  0.747149710000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.585658440000000,  0.912683900000000,  0.255543780000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.257916920000000,  0.257916920000000,  0.252850290000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.912683900000000,  0.585658440000000,  0.255543780000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.158452261636454,    -0.091483214697733,     0.055989469281575 ] # a*  - [     0.158452261636454,     0.091483214697733,     0.055989469281575 ] # b*  - [     0.000031538579649,     0.000000000000000,     0.168777645616573 ] # c*unit_cell:  lattice:  - [     6.311465820000000,     0.000000000000000,    -0.001179390000000 ] # a  - [     0.000000000000000,    10.930966990000000,     0.000000000000000 ] # b  - [    -2.093734750000000,     0.000000000000000,     5.925346510000000 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.500000000000000,  0.832708130000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 2    coordinates: [  0.000000000000000,  0.667291870000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 4  - symbol: Sc # 5    coordinates: [  0.000000000000000,  0.332708130000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 6    coordinates: [  0.500000000000000,  0.167291870000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 4  - symbol: S  # 9    coordinates: [  0.750828830000000,  0.336487270000000,  0.744456220000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.750828830000000,  0.663512730000000,  0.744456220000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.242083080000000,  0.500000000000000,  0.747149710000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.249171170000000,  0.663512730000000,  0.255543780000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.757916920000000,  0.500000000000000,  0.252850290000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.249171170000000,  0.336487270000000,  0.255543780000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.250828830000000,  0.836487270000000,  0.744456220000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 16    coordinates: [  0.250828830000000,  0.163512730000000,  0.744456220000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 17    coordinates: [  0.742083080000000,  0.000000000000000,  0.747149710000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 18    coordinates: [  0.749171170000000,  0.163512730000000,  0.255543780000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 19    coordinates: [  0.257916920000000,  0.000000000000000,  0.252850290000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 20    coordinates: [  0.749171170000000,  0.836487270000000,  0.255543780000000 ]    mass: 32.065000    reduced_to: 14supercell:  lattice:  - [    12.622931639999999,     0.000000000000000,    -0.002358780000000 ] # a  - [     0.000000000000000,    10.930966990000000,     0.000000000000000 ] # b  - [    -4.187469500000000,     0.000000000000000,    11.850693020000000 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.250000000000000,  0.832708130000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 2    coordinates: [  0.750000000000000,  0.832708130000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 3    coordinates: [  0.250000000000000,  0.832708130000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 4    coordinates: [  0.750000000000000,  0.832708130000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 5    coordinates: [  0.000000000000000,  0.667291870000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 5  - symbol: Sc # 6    coordinates: [  0.500000000000000,  0.667291870000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 5  - symbol: Sc # 7    coordinates: [  0.000000000000000,  0.667291870000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 5  - symbol: Sc # 8    coordinates: [  0.500000000000000,  0.667291870000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 5  - symbol: Sc # 9    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 10    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 13  - symbol: Sc # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 13  - symbol: Sc # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 13  - symbol: Sc # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 13  - symbol: Sc # 17    coordinates: [  0.000000000000000,  0.332708130000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 18    coordinates: [  0.500000000000000,  0.332708130000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 19    coordinates: [  0.000000000000000,  0.332708130000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 20    coordinates: [  0.500000000000000,  0.332708130000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 21    coordinates: [  0.250000000000000,  0.167291870000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 5  - symbol: Sc # 22    coordinates: [  0.750000000000000,  0.167291870000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 5  - symbol: Sc # 23    coordinates: [  0.250000000000000,  0.167291870000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 5  - symbol: Sc # 24    coordinates: [  0.750000000000000,  0.167291870000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 5  - symbol: Sc # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 29    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 13  - symbol: Sc # 30    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 13  - symbol: Sc # 31    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 13  - symbol: Sc # 32    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 13  - symbol: S  # 33    coordinates: [  0.375414415000000,  0.336487270000000,  0.372228110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.875414415000000,  0.336487270000000,  0.372228110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.375414415000000,  0.336487270000000,  0.872228110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.875414415000000,  0.336487270000000,  0.872228110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.375414415000000,  0.663512730000000,  0.372228110000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.875414415000000,  0.663512730000000,  0.372228110000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.375414415000000,  0.663512730000000,  0.872228110000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.875414415000000,  0.663512730000000,  0.872228110000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.121041540000000,  0.500000000000000,  0.373574855000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.621041540000000,  0.500000000000000,  0.373574855000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.121041540000000,  0.500000000000000,  0.873574855000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 44    coordinates: [  0.621041540000000,  0.500000000000000,  0.873574855000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 45    coordinates: [  0.124585585000000,  0.663512730000000,  0.127771890000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.624585585000000,  0.663512730000000,  0.127771890000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 47    coordinates: [  0.124585585000000,  0.663512730000000,  0.627771890000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 48    coordinates: [  0.624585585000000,  0.663512730000000,  0.627771890000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 49    coordinates: [  0.378958460000000,  0.500000000000000,  0.126425145000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.878958460000000,  0.500000000000000,  0.126425145000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.378958460000000,  0.500000000000000,  0.626425145000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.878958460000000,  0.500000000000000,  0.626425145000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.124585585000000,  0.336487270000000,  0.127771890000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.624585585000000,  0.336487270000000,  0.127771890000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.124585585000000,  0.336487270000000,  0.627771890000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 56    coordinates: [  0.624585585000000,  0.336487270000000,  0.627771890000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 57    coordinates: [  0.125414415000000,  0.836487270000000,  0.372228110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 58    coordinates: [  0.625414415000000,  0.836487270000000,  0.372228110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 59    coordinates: [  0.125414415000000,  0.836487270000000,  0.872228110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 60    coordinates: [  0.625414415000000,  0.836487270000000,  0.872228110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 61    coordinates: [  0.125414415000000,  0.163512730000000,  0.372228110000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 62    coordinates: [  0.625414415000000,  0.163512730000000,  0.372228110000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 63    coordinates: [  0.125414415000000,  0.163512730000000,  0.872228110000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 64    coordinates: [  0.625414415000000,  0.163512730000000,  0.872228110000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 65    coordinates: [  0.371041540000000,  0.000000000000000,  0.373574855000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 66    coordinates: [  0.871041540000000,  0.000000000000000,  0.373574855000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 67    coordinates: [  0.371041540000000,  0.000000000000000,  0.873574855000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 68    coordinates: [  0.871041540000000,  0.000000000000000,  0.873574855000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 69    coordinates: [  0.374585585000000,  0.163512730000000,  0.127771890000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 70    coordinates: [  0.874585585000000,  0.163512730000000,  0.127771890000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 71    coordinates: [  0.374585585000000,  0.163512730000000,  0.627771890000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 72    coordinates: [  0.874585585000000,  0.163512730000000,  0.627771890000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 73    coordinates: [  0.128958460000000,  0.000000000000000,  0.126425145000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 74    coordinates: [  0.628958460000000,  0.000000000000000,  0.126425145000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 75    coordinates: [  0.128958460000000,  0.000000000000000,  0.626425145000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 76    coordinates: [  0.628958460000000,  0.000000000000000,  0.626425145000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 77    coordinates: [  0.374585585000000,  0.836487270000000,  0.127771890000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 78    coordinates: [  0.874585585000000,  0.836487270000000,  0.127771890000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 79    coordinates: [  0.374585585000000,  0.836487270000000,  0.627771890000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 80    coordinates: [  0.874585585000000,  0.836487270000000,  0.627771890000000 ]    mass: 32.065000    reduced_to: 53born_effective_charge:- # 1 (Sc)  - [  3.892208400000000, -0.000000000000000, -0.009293230000000 ]  - [ -0.000000000000000,  5.022036680000000, -0.000000000000000 ]  - [  0.196823070000000,  0.000000000000000,  2.688776580000000 ]- # 2 (Sc)  - [  3.892208400000000, -0.000000000000000, -0.009293230000000 ]  - [ -0.000000000000000,  5.022036680000000, -0.000000000000000 ]  - [  0.196823070000000,  0.000000000000000,  2.688776580000000 ]- # 3 (Sc)  - [  5.550499310000000,  0.000000000000000,  0.169417600000000 ]  - [  0.000000000000000,  3.494546770000000,  0.000000000000000 ]  - [ -0.068312120000000,  0.000000000000000,  2.783038770000000 ]- # 4 (Sc)  - [  3.789545760000000,  0.000000000000000,  0.137412400000000 ]  - [  0.000000000000000,  3.697245180000000,  0.000000000000000 ]  - [  0.185085530000000, -0.000000000000000,  6.927234090000000 ]- # 5 (S)  - [ -2.753851750000000, -0.356274610000000, -0.599799750000000 ]  - [ -0.296929170000000, -3.072124520000000, -0.881478840000000 ]  - [ -0.608776180000000, -0.886134110000000, -2.591940820000000 ]- # 6 (S)  - [ -2.753851750000000,  0.356274610000000, -0.599799750000000 ]  - [  0.296929170000000, -3.072124520000000,  0.881478840000000 ]  - [ -0.608776180000000,  0.886134110000000, -2.591940820000000 ]- # 7 (S)  - [ -3.054527430000000, -0.000000000000000,  1.055477730000000 ]  - [ -0.000000000000000, -2.473683610000000,  0.000000000000000 ]  - [  0.962342590000000,  0.000000000000000, -2.360031360000000 ]- # 8 (S)  - [ -2.753851750000000, -0.356274610000000, -0.599799750000000 ]  - [ -0.296929170000000, -3.072124520000000, -0.881478840000000 ]  - [ -0.608776180000000, -0.886134110000000, -2.591940820000000 ]- # 9 (S)  - [ -3.054527430000000, -0.000000000000000,  1.055477730000000 ]  - [ -0.000000000000000, -2.473683610000000,  0.000000000000000 ]  - [  0.962342590000000,  0.000000000000000, -2.360031360000000 ]- # 10 (S)  - [ -2.753851750000000,  0.356274610000000, -0.599799750000000 ]  - [  0.296929170000000, -3.072124520000000,  0.881478840000000 ]  - [ -0.608776180000000,  0.886134110000000, -2.591940820000000 ]dielectric_constant:  - [  9.137686320000000,  0.000000000000000,  0.299213710000000 ]  - [  0.000000000000000,  9.302271960000001,  0.000000000000000 ]  - [  0.299183650000000,  0.000000000000000,  8.622745860000000 ]displacements:- atom:    1  displacement:    [   0.0099999998254080,  0.0000000000000000, -0.0000018686467028 ]  forces:  - [  -0.0982296600000000,  0.0006658900000000,  0.0105460900000000 ]  - [   0.0031848400000000,  0.0006976200000000,  0.0000741600000000 ]  - [  -0.0007989700000000,  0.0006986100000000, -0.0011750500000000 ]  - [   0.0007166100000000,  0.0006948000000000,  0.0008674900000000 ]  - [   0.0118554000000000,  0.0084646100000000,  0.0018243600000000 ]  - [   0.0120146400000000, -0.0099962100000000,  0.0018472300000000 ]  - [   0.0002026600000000, -0.0014324100000000,  0.0001226100000000 ]  - [   0.0002054100000000,  0.0000362600000000,  0.0001198300000000 ]  - [  -0.0075307600000000,  0.0000231600000000, -0.0062445600000000 ]  - [   0.0033202800000000, -0.0000024000000000, -0.0000539600000000 ]  - [  -0.0018295800000000,  0.0000005900000000, -0.0002295700000000 ]  - [   0.0011436300000000, -0.0000008500000000,  0.0007430800000000 ]  - [   0.0022174200000000,  0.0035726500000000,  0.0039818200000000 ]  - [   0.0005621400000000, -0.0007208800000000, -0.0006785300000000 ]  - [   0.0005655300000000,  0.0007156400000000, -0.0006724600000000 ]  - [   0.0021967200000000, -0.0035712200000000,  0.0039779900000000 ]  - [   0.0003270500000000,  0.0007862300000000, -0.0002053800000000 ]  - [   0.0003157400000000,  0.0006112600000000, -0.0001975700000000 ]  - [   0.0001039300000000,  0.0013016900000000,  0.0003730800000000 ]  - [   0.0001051300000000,  0.0000933800000000,  0.0003693900000000 ]  - [  -0.0053070300000000, -0.0007178000000000, -0.0056565600000000 ]  - 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