# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0aaeac38-eef1-40f7-9370-c9daab8e458f/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 / C2/m (12) / materials id 557809](https://mdr.nims.go.jp/datasets/e3def4cb-6d76-4df6-aec0-17a0b977e7a0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>   8</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 Sb S Cl   1.0    13.0974678600000001    0.0000000000000000    0.0739487100000000     0.0000000000000000    7.7246671800000000    0.0000000000000000    -4.2909248499999997    0.0000000000000000   13.0210329399999996 Sb S Cl   4   4  36Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6604640600000000  0.5000000000000000  0.7213862300000000   0.3395359400000000  0.5000000000000000  0.2786137700000000   0.1604640600000000  0.0000000000000000  0.7213862300000000   0.8395359400000000  0.0000000000000000  0.2786137700000000   0.2673316400000000  0.7008040700000000  0.1917980400000000   0.0157429900000000  0.7194824600000000  0.3819524000000000   0.9842570100000000  0.7194824600000000  0.6180475999999999   0.2673316400000000  0.2991959300000000  0.1917980400000000   0.0157429900000000  0.2805175400000000  0.3819524000000000   0.8085296600000000  0.5000000000000000  0.4257656200000000   0.2743342600000000  0.5000000000000000  0.3933503900000000   0.7326683600000000  0.7008040700000000  0.8082019600000000   0.0000000000000000  0.3051570300000000  0.0000000000000000   0.9842570100000000  0.2805175400000000  0.6180475999999999   0.7326683600000000  0.2991959300000000  0.8082019600000000   0.7256657399999999  0.5000000000000000  0.6066496100000001   0.6939891899999999  0.5000000000000000  0.0457864000000000   0.5165284999999999  0.5000000000000000  0.1795942900000000   0.1914703400000000  0.5000000000000000  0.5742343800000000   0.3060108100000000  0.5000000000000000  0.9542136000000000   0.0000000000000000  0.6948429700000001  0.0000000000000000   0.4834715000000000  0.5000000000000000  0.8204057100000000   0.7673316400000000  0.2008040700000000  0.1917980400000000   0.5157429900000000  0.2194824600000000  0.3819524000000000   0.4842570100000000  0.2194824600000000  0.6180475999999999   0.7673316400000000  0.7991959300000000  0.1917980400000000   0.5157429900000000  0.7805175400000000  0.3819524000000000   0.3085296600000000  0.0000000000000000  0.4257656200000000   0.7743342600000001  0.0000000000000000  0.3933503900000000   0.2326683600000000  0.2008040700000000  0.8082019600000000   0.5000000000000000  0.8051570299999999  0.0000000000000000   0.4842570100000000  0.7805175400000000  0.6180475999999999   0.2326683600000000  0.7991959300000000  0.8082019600000000   0.2256657400000000  0.0000000000000000  0.6066496100000001   0.1939891900000000  0.0000000000000000  0.0457864000000000   0.0165285000000000  0.0000000000000000  0.1795942900000000   0.6914703400000000  0.0000000000000000  0.5742343800000000   0.8060108100000000  0.0000000000000000  0.9542136000000000   0.5000000000000000  0.1948429700000000  0.0000000000000000   0.9834715000000001  0.0000000000000000  0.8204057100000000vasp-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