# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/da21f0b1-7255-40e8-b760-ee3fdaf8e7d5/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 SrThBr6 / Pmma (51) / materials id 29016](https://mdr.nims.go.jp/datasets/188ea4fd-a503-4ae5-8a7d-e9bfbfa8f07a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </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 Br Sr Th   1.0     9.1490673800000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.3559668299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.9663615500000002 Br Sr Th  12   2   2Direct   0.5668247700000000  0.5000000000000000  0.3675670700000000   0.4331752300000000  0.5000000000000000  0.6324329300000000   0.0668247700000000  0.5000000000000000  0.6324329300000000   0.9331752300000000  0.5000000000000000  0.3675670700000000   0.7500000000000000  0.5000000000000000  0.1037282700000000   0.2500000000000000  0.5000000000000000  0.8962717300000000   0.7500000000000000  0.0000000000000000  0.5457664700000000   0.2500000000000000  0.0000000000000000  0.4542335300000000   0.5483988300000000  0.0000000000000000  0.8411766899999999   0.4516011700000000  0.0000000000000000  0.1588233100000000   0.0483988300000000  0.0000000000000000  0.1588233100000000   0.9516011700000000  0.0000000000000000  0.8411766899999999   0.7500000000000000  0.5000000000000000  0.7318856300000001   0.2500000000000000  0.5000000000000000  0.2681143700000000   0.7500000000000000  0.0000000000000000  0.2722216200000000   0.2500000000000000  0.0000000000000000  0.7277783799999999vasp-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     2     5     1 0.000 0.000 0.000