# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/235d90bf-457b-4d1e-b864-0ed16000372f/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 TlHgAsS3 / Cmce (64) / materials id 555199](https://mdr.nims.go.jp/datasets/5effdde8-6560-4cc9-afa3-e724dd1dc5ef)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 Tl Hg As S   1.0     8.1331348000000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0282791200000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.0397261700000016 Tl Hg As S   8   8   8  24Direct   0.0000000000000000  0.3363963300000000  0.9516259500000001   0.5000000000000000  0.1636036700000000  0.0483740500000000   0.5000000000000000  0.3363963300000000  0.5483740499999998   0.0000000000000000  0.1636036700000000  0.4516259500000000   0.5000000000000000  0.8363963300000000  0.9516259500000001   0.0000000000000000  0.6636036700000000  0.0483740500000000   0.0000000000000000  0.8363963300000000  0.5483740499999998   0.5000000000000000  0.6636036700000000  0.4516259500000000   0.7500000000000000  0.8232966400000000  0.2500000000000000   0.7500000000000000  0.6767033600000000  0.7500000000000000   0.7500000000000000  0.1767033600000000  0.7500000000000000   0.7500000000000000  0.3232966400000000  0.2500000000000000   0.2500000000000000  0.3232966400000000  0.2500000000000000   0.2500000000000000  0.1767033600000000  0.7500000000000000   0.2500000000000000  0.6767033600000000  0.7500000000000000   0.2500000000000000  0.8232966400000000  0.2500000000000000   0.5000000000000000  0.0742594900000000  0.3937770900000000   0.5000000000000000  0.4257405100000000  0.8937770899999999   0.0000000000000000  0.4257405100000000  0.6062229100000001   0.0000000000000000  0.0742594900000000  0.1062229100000000   0.0000000000000000  0.5742594900000000  0.3937770900000000   0.0000000000000000  0.9257405100000000  0.8937770899999999   0.5000000000000000  0.9257405100000000  0.6062229100000001   0.5000000000000000  0.5742594900000000  0.1062229100000000   0.7208179299999999  0.5797701000000000  0.8952202800000000   0.7208179299999999  0.4202299000000000  0.1047797200000000   0.7208179299999999  0.0797701000000000  0.6047797200000000   0.7791820700000001  0.0797701000000000  0.8952202800000000   0.7791820700000001  0.9202299000000000  0.1047797200000000   0.0000000000000000  0.1366713200000000  0.2409870700000000   0.5000000000000000  0.1366713200000000  0.2590129300000000   0.0000000000000000  0.3633286800000000  0.7409870700000001   0.5000000000000000  0.3633286800000000  0.7590129300000000   0.7791820700000001  0.5797701000000000  0.6047797200000000   0.7208179299999999  0.9202299000000000  0.3952202800000000   0.7791820700000001  0.4202299000000000  0.3952202800000000   0.2208179300000000  0.0797701000000000  0.8952202800000000   0.2208179300000000  0.9202299000000000  0.1047797200000000   0.2208179300000000  0.5797701000000000  0.6047797200000000   0.2791820700000000  0.5797701000000000  0.8952202800000000   0.2791820700000000  0.4202299000000000  0.1047797200000000   0.5000000000000000  0.6366713200000000  0.2409870700000000   0.0000000000000000  0.6366713200000000  0.2590129300000000   0.5000000000000000  0.8633286800000000  0.7409870700000001   0.0000000000000000  0.8633286800000000  0.7590129300000000   0.2791820700000000  0.0797701000000000  0.6047797200000000   0.2208179300000000  0.4202299000000000  0.3952202800000000   0.2791820700000000  0.9202299000000000  0.3952202800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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