# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b4306d6d-9ec0-4948-9454-c5d9197b0bbd/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 Th2AuF11 / I4/mcm (140) / materials id 29890](https://mdr.nims.go.jp/datasets/d4726987-85ec-45cc-9d75-bb9cd94b1caf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  88</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </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 = 520.000000     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/POSCAR-unitcell F Au Th   1.0    11.3102224699999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.3102224699999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2999385300000004 F Au Th  44   4   8Direct   0.6337510399999999  0.3948158500000000  0.0000000000000000   0.3662489600000000  0.6051841499999999  0.0000000000000000   0.1051841500000000  0.1337510400000000  0.5000000000000000   0.8948158500000000  0.8662489600000001  0.5000000000000000   0.6337510399999999  0.6051841499999999  0.5000000000000000   0.8948158500000000  0.1337510400000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.3083862200000000  0.2500000000000000   0.1916137800000000  0.5000000000000000  0.7500000000000000   0.8083862200000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.6916137800000000  0.2500000000000000   0.0000000000000000  0.6916137800000000  0.7500000000000000   0.8083862200000000  0.5000000000000000  0.2500000000000000   0.1916137800000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.3083862200000000  0.7500000000000000   0.3662489600000000  0.3948158500000000  0.5000000000000000   0.1051841500000000  0.8662489600000001  0.0000000000000000   0.1337510400000000  0.8948158500000000  0.5000000000000000   0.8662489600000001  0.1051841500000000  0.5000000000000000   0.6051841499999999  0.6337510399999999  0.0000000000000000   0.3948158500000000  0.3662489600000000  0.0000000000000000   0.1337510400000000  0.1051841500000000  0.0000000000000000   0.3948158500000000  0.6337510399999999  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.8083862200000000  0.7500000000000000   0.6916137800000000  0.0000000000000000  0.2500000000000000   0.3083862200000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.1916137800000000  0.7500000000000000   0.5000000000000000  0.1916137800000000  0.2500000000000000   0.3083862200000000  0.0000000000000000  0.7500000000000000   0.6916137800000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.8083862200000000  0.2500000000000000   0.8662489600000001  0.8948158500000000  0.0000000000000000   0.6051841499999999  0.3662489600000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8560583700000000  0.6439416300000000  0.5000000000000000   0.8560583700000000  0.3560583700000000  0.0000000000000000   0.1439416300000000  0.6439416300000000  0.0000000000000000   0.1439416300000000  0.3560583700000000  0.5000000000000000   0.3560583700000000  0.1439416300000000  0.0000000000000000   0.3560583700000000  0.8560583700000000  0.5000000000000000   0.6439416300000000  0.1439416300000000  0.5000000000000000   0.6439416300000000  0.8560583700000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2     3 0.000 0.000 0.000