# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2579ebcb-11cb-4898-b52b-38478522ed5b/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 SnH4(NF)2 / C2/m (12) / materials id 643902](https://mdr.nims.go.jp/datasets/b58fb047-adbe-451a-b99f-3664b66b9490)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     6     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  64</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  32</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  32</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sn H N F   1.0    10.5863315000000000    0.0000000000000000    0.0762725700000000     0.0000000000000000    3.2677294600000000    0.0000000000000000    -1.3260617200000000    0.0000000000000000    4.8586322600000003 Sn H N F   2   8   4   4Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.6082154000000000  0.0000000000000000  0.4314103000000000   0.8917846000000000  0.5000000000000000  0.5685897000000000   0.7066001800000000  0.0000000000000000  0.2191245300000000   0.7933998200000000  0.5000000000000000  0.7808754700000000   0.1082154000000000  0.5000000000000000  0.4314103000000000   0.3917846000000000  0.0000000000000000  0.5685897000000000   0.2066001800000000  0.5000000000000000  0.2191245300000000   0.2933998200000000  0.0000000000000000  0.7808754700000000   0.6092553700000001  0.0000000000000000  0.2271030900000000   0.8907446300000000  0.5000000000000000  0.7728969100000000   0.1092553700000000  0.5000000000000000  0.2271030900000000   0.3907446300000000  0.0000000000000000  0.7728969100000000   0.8775582400000000  0.0000000000000000  0.2532216600000000   0.6224417600000001  0.5000000000000000  0.7467783400000000   0.3775582400000000  0.5000000000000000  0.2532216600000000   0.1224417600000000  0.0000000000000000  0.7467783400000000vasp-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     6     4 0.000 0.000 0.000