# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9b55e637-73ca-4356-b604-5216153a234a/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 ThBr4 / I4_1/a (88) / materials id 570229](https://mdr.nims.go.jp/datasets/a2756a86-e747-4844-8107-da1908f6817c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>  64</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </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 Br   1.0     6.7598023100000004    0.0000000100000000    0.0000000000000000    -0.0000000100000000    6.7598023100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.5263594499999993 Th Br   4  16Direct   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7200525600000001  0.3375069600000000  0.6747143099999999   0.1624930400000000  0.7200525600000001  0.4247143100000000   0.2799474400000000  0.1624930400000000  0.5752856900000001   0.1624930400000000  0.2200525600000000  0.8252856900000000   0.8375069600000000  0.2799474400000000  0.4247143100000000   0.7200525600000001  0.8375069600000000  0.5752856900000001   0.8375069600000000  0.7799474399999999  0.8252856900000000   0.2799474400000000  0.6624930400000000  0.6747143099999999   0.2200525600000000  0.8375069600000000  0.1747143100000000   0.6624930400000000  0.2200525600000000  0.9247143100000000   0.7799474399999999  0.6624930400000000  0.0752856900000000   0.6624930400000000  0.7200525600000001  0.3252856900000000   0.3375069600000000  0.7799474399999999  0.9247143100000000   0.2200525600000000  0.3375069600000000  0.0752856900000000   0.3375069600000000  0.2799474400000000  0.3252856900000000   0.7799474399999999  0.1624930400000000  0.1747143100000000vasp-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