# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f90c6934-15c6-454a-9a12-c25995fcba6a/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 CsLi(H2N)2 / P6_222 (180) / materials id 642740](https://mdr.nims.go.jp/datasets/5c8a5c17-416b-4280-8e04-294f87515128)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  12</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  24</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 = 648.744200     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 Cs Li H N   1.0     6.2259427599999997    0.0000000000000000    0.0000000000000000    -3.1129713799999998    5.3918245899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2255923600000003 Cs Li H N   3   3  12   6Direct   0.5000000000000000  0.5000000000000000  0.8333333300000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.6666666700000000   0.4100344300000000  0.0946719300000000  0.1145870700000000   0.9053280700000000  0.3153624900000000  0.7812537400000000   0.6846375099999999  0.5899655699999999  0.4479204000000000   0.5899655699999999  0.9053280700000000  0.1145870700000000   0.0946719300000000  0.6846375099999999  0.7812537400000000   0.3153624900000000  0.4100344300000000  0.4479204000000000   0.0946719300000000  0.4100344300000000  0.5520796000000000   0.3153624900000000  0.9053280700000000  0.8854129300000000   0.5899655699999999  0.6846375099999999  0.2187462600000000   0.9053280700000000  0.5899655699999999  0.5520796000000000   0.6846375099999999  0.0946719300000000  0.8854129300000000   0.4100344300000000  0.3153624900000000  0.2187462600000000   0.1456790000000000  0.8543210000000000  0.8333333300000000   0.1456790000000000  0.2913580100000000  0.5000000000000000   0.7086419900000001  0.8543210000000000  0.1666666700000000   0.8543210000000000  0.1456790000000000  0.8333333300000000   0.8543210000000000  0.7086419900000001  0.5000000000000000   0.2913580100000000  0.1456790000000000  0.1666666700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4     4     2 0.000 0.000 0.000