# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5f4bb824-2b54-46e1-a0b5-1f6f8f786110/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 Cs2NbAgSe4 / Fddd (70) / materials id 14637](https://mdr.nims.go.jp/datasets/e79a3f46-0734-4873-8c8b-3cfdb2313a2c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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 Se Nb Ag Cs   1.0     6.0215972700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.4433224199999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.9429288100000015 Se Nb Ag Cs  32   8   8  16Direct   0.7243922600000000  0.4009244500000000  0.5567684500000001   0.7243922600000000  0.5990755500000000  0.4432315500000000   0.2756077400000000  0.4009244500000000  0.4432315500000000   0.2756077400000000  0.5990755500000000  0.5567684500000001   0.4743922600000000  0.1509244500000000  0.6932315499999999   0.0256077400000000  0.1509244500000000  0.8067684500000000   0.4743922600000000  0.3490755500000000  0.8067684500000000   0.0256077400000000  0.3490755500000000  0.6932315499999999   0.7243922600000000  0.9009244500000000  0.0567684500000000   0.7243922600000000  0.0990755500000000  0.9432315500000000   0.2756077400000000  0.9009244500000000  0.9432315500000000   0.2756077400000000  0.0990755500000000  0.0567684500000000   0.4743922600000000  0.6509244500000000  0.1932315500000000   0.0256077400000000  0.6509244500000000  0.3067684500000000   0.4743922600000000  0.8490755500000000  0.3067684500000000   0.0256077400000000  0.8490755500000000  0.1932315500000000   0.2243922600000000  0.4009244500000000  0.0567684500000000   0.2243922600000000  0.5990755500000000  0.9432315500000000   0.7756077400000000  0.4009244500000000  0.9432315500000000   0.7756077400000000  0.5990755500000000  0.0567684500000000   0.9743922600000000  0.1509244500000000  0.1932315500000000   0.5256077400000000  0.1509244500000000  0.3067684500000000   0.9743922600000000  0.3490755500000000  0.3067684500000000   0.5256077400000000  0.3490755500000000  0.1932315500000000   0.2243922600000000  0.9009244500000000  0.5567684500000001   0.2243922600000000  0.0990755500000000  0.4432315500000000   0.7756077400000000  0.9009244500000000  0.4432315500000000   0.7756077400000000  0.0990755500000000  0.5567684500000001   0.9743922600000000  0.6509244500000000  0.6932315499999999   0.5256077400000000  0.6509244500000000  0.8067684500000000   0.9743922600000000  0.8490755500000000  0.8067684500000000   0.5256077400000000  0.8490755500000000  0.6932315499999999   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.5693637100000000   0.7500000000000000  0.2500000000000000  0.4306362900000000   0.0000000000000000  0.5000000000000000  0.8193637100000000   0.5000000000000000  0.5000000000000000  0.6806362900000000   0.2500000000000000  0.7500000000000000  0.0693637100000000   0.7500000000000000  0.7500000000000000  0.9306362900000000   0.0000000000000000  0.0000000000000000  0.3193637100000000   0.5000000000000000  0.0000000000000000  0.1806362900000000   0.7500000000000000  0.2500000000000000  0.0693637100000000   0.2500000000000000  0.2500000000000000  0.9306362900000000   0.5000000000000000  0.5000000000000000  0.3193637100000000   0.0000000000000000  0.5000000000000000  0.1806362900000000   0.7500000000000000  0.7500000000000000  0.5693637100000000   0.2500000000000000  0.7500000000000000  0.4306362900000000   0.5000000000000000  0.0000000000000000  0.8193637100000000   0.0000000000000000  0.0000000000000000  0.6806362900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     1     1 0.000 0.000 0.000