# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/804ac4dd-09bc-46b7-aa82-f028f552c011/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 TlHg3As2Cl3 / Pbcm (57) / materials id 628647](https://mdr.nims.go.jp/datasets/29b4f52b-7046-4a13-9644-206834f33a31)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     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>  48</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  32</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>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 = 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 Cl   1.0     6.2003060400000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.3405182900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.2829887499999995 Tl Hg As Cl   4  12   8  12Direct   0.4817707900000000  0.2511950500000000  0.7500000000000000   0.5182292100000000  0.7511950500000000  0.7500000000000000   0.5182292100000000  0.7488049500000000  0.2500000000000000   0.4817707900000000  0.2488049500000000  0.2500000000000000   0.0406222100000000  0.2500000000000000  0.0000000000000000   0.9542694900000001  0.9822909700000000  0.2500000000000000   0.9593777900000000  0.7500000000000000  0.5000000000000000   0.9542694900000001  0.5177090300000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.9593777900000000  0.7500000000000000  0.0000000000000000   0.0406222100000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0457305100000000  0.0177090300000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0457305100000000  0.4822909700000000  0.2500000000000000   0.8782518100000000  0.9441725600000000  0.0514409800000000   0.1217481900000000  0.4441725600000000  0.4485590200000000   0.8782518100000000  0.5558274400000001  0.9485590200000000   0.8782518100000000  0.5558274400000001  0.5514409800000000   0.1217481900000000  0.0558274400000000  0.5514409800000000   0.8782518100000000  0.9441725600000000  0.4485590200000000   0.1217481900000000  0.0558274400000000  0.9485590200000000   0.1217481900000000  0.4441725600000000  0.0514409800000000   0.4005470800000000  0.9976715300000000  0.2500000000000000   0.0424678900000000  0.7072262200000000  0.2500000000000000   0.5951827599999999  0.2500000000000000  0.5000000000000000   0.4048172400000000  0.7500000000000000  0.0000000000000000   0.4048172400000000  0.7500000000000000  0.5000000000000000   0.5951827599999999  0.2500000000000000  0.0000000000000000   0.0424678900000000  0.7927737800000000  0.7500000000000000   0.5994529200000001  0.4976715300000000  0.2500000000000000   0.9575321100000000  0.2927737800000000  0.7500000000000000   0.5994529200000001  0.0023284700000000  0.7500000000000000   0.4005470800000000  0.5023284700000000  0.7500000000000000   0.9575321100000000  0.2072262200000000  0.2500000000000000vasp-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     3     2     2 0.000 0.000 0.000