# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/da2e574c-4571-4b8d-affd-bb8a04deadd4/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 TlH4NCl4 / I4_1/a (88) / materials id 24375](https://mdr.nims.go.jp/datasets/56509de8-facd-4420-9ada-0d922c7172df)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   4</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </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 H N Cl Tl   1.0     6.8764090400000004    0.0000000400000000    0.0000000000000000    -0.0000000400000000    6.8764090400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.0650024599999988 H N Cl Tl  16   4  16   4Direct   0.9147033100000000  0.0911215300000000  0.5367574000000002   0.0911215300000000  0.5852966900000001  0.7867573999999999   0.9088784700000000  0.4147033100000000  0.7867573999999999   0.0852966900000000  0.9088784700000000  0.5367574000000002   0.0852966900000000  0.4088784700000000  0.7132426000000001   0.4088784700000000  0.4147033100000000  0.9632425999999999   0.5911215300000000  0.5852966900000001  0.9632425999999999   0.9147033100000000  0.5911215300000000  0.7132426000000001   0.4147033100000000  0.5911215300000000  0.0367574000000000   0.5911215300000000  0.0852966900000000  0.2867574000000000   0.4088784700000000  0.9147033100000000  0.2867574000000000   0.5852966900000001  0.4088784700000000  0.0367574000000000   0.5852966900000001  0.9088784700000000  0.2132426000000000   0.9088784700000000  0.9147033100000000  0.4632426000000000   0.0911215300000000  0.0852966900000000  0.4632426000000000   0.4147033100000000  0.0911215300000000  0.2132426000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.7431005100000000  0.8390315800000000  0.6620142500000000   0.2568994900000000  0.6609684200000000  0.5879857500000000   0.7431005100000000  0.3390315800000000  0.5879857500000000   0.6609684200000000  0.2431005100000000  0.8379857500000000   0.1609684200000000  0.2431005100000000  0.9120142500000000   0.8390315800000000  0.7568994900000000  0.9120142500000000   0.2568994900000000  0.1609684200000000  0.6620142500000000   0.3390315800000000  0.7568994900000000  0.8379857500000000   0.2431005100000000  0.3390315800000000  0.1620142500000000   0.7568994900000000  0.1609684200000000  0.0879857500000000   0.2431005100000000  0.8390315800000000  0.0879857500000000   0.1609684200000000  0.7431005100000000  0.3379857500000000   0.6609684200000000  0.7431005100000000  0.4120142500000000   0.3390315800000000  0.2568994900000000  0.4120142500000000   0.7568994900000000  0.6609684200000000  0.1620142500000000   0.8390315800000000  0.2568994900000000  0.3379857500000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  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     3     3     1 0.000 0.000 0.000