# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a36c91e7-fc70-4702-9a12-515b2bf8cefe/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 SbSCl9 / R-3m (166) / materials id 28772](https://mdr.nims.go.jp/datasets/272f5ae1-ebd2-4328-a997-48d23cea6640)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  54</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   6</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell S Cl Sb   1.0    10.7494745999999992    0.0000000000000000    0.0000000000000000    -5.3747372999999996    9.3093180800000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.2436481400000012 S Cl Sb   6  54   6Direct   0.6666666700000000  0.3333333300000000  0.6326385600000000   0.6666666700000000  0.3333333300000000  0.0340281100000000   0.3333333300000000  0.6666666700000000  0.9659718900000001   0.3333333300000000  0.6666666700000000  0.3673614400000000   0.0000000000000000  0.0000000000000000  0.2993052200000000   0.0000000000000000  0.0000000000000000  0.7006947800000001   0.8949491700000000  0.7898983400000000  0.0755623900000000   0.4383841600000000  0.8767683200000000  0.5911042700000000   0.4383841600000000  0.5616158400000000  0.5911042700000000   0.2101016600000000  0.1050508300000000  0.0755623900000000   0.8949491700000000  0.1050508300000000  0.0755623900000000   0.1232316800000000  0.5616158400000000  0.5911042700000000   0.8773517400000000  0.4386758700000000  0.7575160900000000   0.7720092000000001  0.2279908000000000  0.9091505800000000   0.4559815900000000  0.2279908000000000  0.9091505800000000   0.5613241300000000  0.4386758700000000  0.7575160900000000   0.7720092000000001  0.5440184100000001  0.9091505800000000   0.5613241300000000  0.1226482600000000  0.7575160900000000   0.8598076900000000  0.4299038500000000  0.0819198900000000   0.7632371900000000  0.2367628100000000  0.5847467800000000   0.4735256400000000  0.2367628100000000  0.5847467800000000   0.5700961500000000  0.4299038500000000  0.0819198900000000   0.5700961500000000  0.1401923100000000  0.0819198900000000   0.7632371900000000  0.5264743599999999  0.5847467800000000   0.5616158400000000  0.1232316800000000  0.4088957300000000   0.1050508300000000  0.2101016600000000  0.9244376100000000   0.1050508300000000  0.8949491700000000  0.9244376100000000   0.8767683200000000  0.4383841600000000  0.4088957300000000   0.5616158400000000  0.4383841600000000  0.4088957300000000   0.7898983400000000  0.8949491700000000  0.9244376100000000   0.5440184100000001  0.7720092000000001  0.0908494200000000   0.4386758700000000  0.5613241300000000  0.2424839100000000   0.1226482600000000  0.5613241300000000  0.2424839100000000   0.2279908000000000  0.7720092000000001  0.0908494200000000   0.4386758700000000  0.8773517400000000  0.2424839100000000   0.2279908000000000  0.4559815900000000  0.0908494200000000   0.5264743599999999  0.7632371900000000  0.4152532200000000   0.4299038500000000  0.5700961500000000  0.9180801100000000   0.1401923100000000  0.5700961500000000  0.9180801100000000   0.2367628100000000  0.7632371900000000  0.4152532200000000   0.2367628100000000  0.4735256400000000  0.4152532200000000   0.4299038500000000  0.8598076900000000  0.9180801100000000   0.2282825100000000  0.4565650100000000  0.7422290600000000   0.7717174900000000  0.5434349900000000  0.2577709400000000   0.7717174900000000  0.2282825100000000  0.2577709400000000   0.5434349900000000  0.7717174900000000  0.7422290600000000   0.2282825100000000  0.7717174900000000  0.7422290600000000   0.4565650100000000  0.2282825100000000  0.2577709400000000   0.2106850800000000  0.1053425300000000  0.4241827600000000   0.1053425300000000  0.8946574700000000  0.5758172400000000   0.7893149200000000  0.8946574700000000  0.5758172400000000   0.8946574700000000  0.1053425300000000  0.4241827600000000   0.1053425300000000  0.2106850800000000  0.5758172400000000   0.8946574700000000  0.7893149200000000  0.4241827600000000   0.1931410200000000  0.0965705200000000  0.7485865600000000   0.0965705200000000  0.9034294800000000  0.2514134400000000   0.8068589800000000  0.9034294800000000  0.2514134400000000   0.9034294800000000  0.0965705200000000  0.7485865600000000   0.9034294800000000  0.8068589800000000  0.7485865600000000   0.0965705200000000  0.1931410200000000  0.2514134400000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000