# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7736f420-c1b9-4c22-87fc-c820a6443412/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 ThPbI6 / P-31c (163) / materials id 505148](https://mdr.nims.go.jp/datasets/a88c2df5-eb71-44ed-be92-f49fe9265448)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  96</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 321.497800     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 = 321.497800     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 Th Pb I   1.0     7.5886905499999999    0.0000000000000000    0.0000000000000000    -3.7943452799999999    6.5719987900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.9804896400000001 Th Pb I   2   2  12Direct   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3536101200000000  0.3464548600000000  0.1266004400000000   0.6535451400000001  0.0071552700000000  0.1266004400000000   0.9928447300000000  0.6463898800000000  0.1266004400000000   0.6535451400000001  0.6463898800000000  0.3733995600000000   0.9928447300000000  0.3464548600000000  0.3733995600000000   0.3536101200000000  0.0071552700000000  0.3733995600000000   0.6463898800000000  0.6535451400000001  0.8733995600000000   0.3464548600000000  0.9928447300000000  0.8733995600000000   0.0071552700000000  0.3536101200000000  0.8733995600000000   0.3464548600000000  0.3536101200000000  0.6266004400000000   0.0071552700000000  0.6535451400000001  0.6266004400000000   0.6463898800000000  0.9928447300000000  0.6266004400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 321.497800     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     3     1 0.000 0.000 0.000