# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aaa05f4c-901c-4544-bac0-210763a873e8/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 Tl2Hg2PdCl8 / C2/m (12) / materials id 569675](https://mdr.nims.go.jp/datasets/c5e12c8a-0ec6-47b0-84e0-4a05e86d0c47)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 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>   8</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  64</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Tl Hg Pd Cl   1.0    11.1994085499999994    0.0000000000000000    0.0966329700000000     0.0000000000000000    6.6055899699999996    0.0000000000000000    -3.1114755000000001    0.0000000000000000    9.0553641200000001 Tl Hg Pd Cl   4   4   2  16Direct   0.6027315000000000  0.0000000000000000  0.8365940100000000   0.3972685000000000  0.0000000000000000  0.1634059900000000   0.1027315000000000  0.5000000000000000  0.8365940100000000   0.8972685000000000  0.5000000000000000  0.1634059900000000   0.8659779800000000  0.0000000000000000  0.5970037200000000   0.1340220200000000  0.0000000000000000  0.4029962800000000   0.3659779800000000  0.5000000000000000  0.5970037200000000   0.6340220200000000  0.5000000000000000  0.4029962800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.3637054400000000  0.2580531600000000  0.8702109700000000   0.3637054400000000  0.7419468400000000  0.8702109700000000   0.6472050200000000  0.0000000000000000  0.4955117100000000   0.6362945600000001  0.7419468400000000  0.1297890300000000   0.0858997200000000  0.0000000000000000  0.6944308500000000   0.3527949800000000  0.0000000000000000  0.5044882900000001   0.6362945600000001  0.2580531600000000  0.1297890300000000   0.9141002800000000  0.0000000000000000  0.3055691500000000   0.8637054399999999  0.7580531600000000  0.8702109700000000   0.8637054399999999  0.2419468400000000  0.8702109700000000   0.1472050200000000  0.5000000000000000  0.4955117100000000   0.1362945600000000  0.2419468400000000  0.1297890300000000   0.5858997200000000  0.5000000000000000  0.6944308500000000   0.8527949800000000  0.5000000000000000  0.5044882900000001   0.1362945600000000  0.7580531600000000  0.1297890300000000   0.4141002800000000  0.5000000000000000  0.3055691500000000vasp-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     3     2 0.000 0.000 0.000