# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5a81a994-45f4-49a0-ba5d-45b30de67919/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 ThI4 / P2_1/c (14) / materials id 27697](https://mdr.nims.go.jp/datasets/e27d803e-0486-40ce-b763-ae114d94166f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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>  64</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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 I Th   1.0     7.8712945100000002    0.0000000000000000   -0.2225505000000000     0.0000000000000000    8.0612137900000000    0.0000000000000000    -5.3899711899999998    0.0000000000000000   13.1399416599999999 I Th  16   4Direct   0.8485557800000000  0.1403910000000000  0.3456973600000000   0.1514442200000000  0.6403909999999999  0.1543026400000000   0.1514442200000000  0.8596090000000001  0.6543026400000000   0.8485557800000000  0.3596090000000000  0.8456973600000000   0.7552412100000000  0.9128012599999999  0.9420280599999999   0.2447587900000000  0.4128012600000000  0.5579719400000001   0.2447587900000000  0.0871987400000000  0.0579719400000000   0.7552412100000000  0.5871987400000001  0.4420280600000000   0.3120613400000000  0.2528852000000000  0.8191823300000000   0.6879386599999999  0.7528852000000000  0.6808176699999999   0.6879386599999999  0.7471148000000001  0.1808176700000000   0.3120613400000000  0.2471148000000000  0.3191823300000000   0.2164136900000000  0.6868590500000000  0.9045179400000000   0.7835863100000000  0.1868590500000000  0.5954820599999999   0.7835863100000000  0.3131409500000000  0.0954820600000000   0.2164136900000000  0.8131409500000000  0.4045179400000000   0.9950211900000000  0.4874194700000000  0.3166924600000000   0.0049788100000000  0.9874194700000000  0.1833075400000000   0.0049788100000000  0.5125805299999999  0.6833075399999999   0.9950211900000000  0.0125805300000000  0.8166924600000001vasp-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     2     1 0.000 0.000 0.000