# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/46dacf7e-3bd5-43f6-85ba-32deed985226/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 Tl2ZnI4 / P2_1 (4) / materials id 30532](https://mdr.nims.go.jp/datasets/c5383db3-26c6-4c18-9292-e1f456fdec8c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  64</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 359.739900     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 = 359.739900     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 Zn I Tl   1.0     7.6046821500000004    0.0000000000000000    0.0265208200000000     0.0000000000000000    8.0174835699999996    0.0000000000000000    -2.7972989600000000    0.0000000000000000    8.6524775399999996 Zn I Tl   2   8   4Direct   0.7173601800000000  0.0293926500000000  0.3008038500000000   0.2826398200000000  0.5293926500000000  0.6991961500000000   0.4604752900000000  0.2599944600000000  0.2300615100000000   0.5395247100000000  0.7599944600000000  0.7699384900000000   0.5303528199999998  0.7529609200000000  0.2505677900000000   0.4696471800000000  0.2529609200000000  0.7494322099999999   0.0837913300000000  0.5587904400000000  0.8853819500000000   0.9162086700000001  0.0587904400000000  0.1146180500000000   0.0893166900000000  0.5698616000000001  0.4123694600000000   0.9106833100000000  0.0698616000000000  0.5876305399999999   0.2521636000000000  0.9640655000000000  0.9361235600000000   0.7478364000000000  0.4640655000000000  0.0638764400000000   0.2698958700000000  0.9776044300000000  0.4437384400000000   0.7301041300000000  0.4776044300000000  0.5562615600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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