# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/da270bfd-5872-405d-b4dd-9d5838b1321e/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 ThCl4 / I4_1/a (88) / materials id 567431](https://mdr.nims.go.jp/datasets/2aa39cd9-fd38-4311-88e5-3013da168f6b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 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>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Cl   1.0     6.4363029599999999   -0.0000000100000000    0.0000000000000000     0.0000000100000000    6.4363029599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.7696512700000007 Th Cl   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   0.7173123400000000  0.8361239700000000  0.5764804100000001   0.1638760300000000  0.7173123400000000  0.4235195900000000   0.1638760300000000  0.2173123400000000  0.8264804100000001   0.8361239700000000  0.7826876600000000  0.8264804100000001   0.8361239700000000  0.2826876600000000  0.4235195900000000   0.2826876600000000  0.6638760300000000  0.6735195899999999   0.7173123400000000  0.3361239700000000  0.6735195899999999   0.2826876600000000  0.1638760300000000  0.5764804100000001   0.2173123400000000  0.3361239700000000  0.0764804100000000   0.6638760300000000  0.2173123400000000  0.9235195899999999   0.6638760300000000  0.7173123400000000  0.3264804100000000   0.3361239700000000  0.2826876600000000  0.3264804100000000   0.3361239700000000  0.7826876600000000  0.9235195899999999   0.7826876600000000  0.1638760300000000  0.1735195900000000   0.2173123400000000  0.8361239700000000  0.1735195900000000   0.7826876600000000  0.6638760300000000  0.0764804100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     2 0.000 0.000 0.000