# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b6d89f6b-c045-4c7d-bd66-e2b51626c989/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 CsAgPSe3 / P2_1/c (14) / materials id 865980](https://mdr.nims.go.jp/datasets/b302159e-9811-4d8d-8e13-baecfe673285)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 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>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cs Ag P Se   1.0     6.7618322300000004    0.0000000000000000   -0.0840152700000000     0.0000000000000000   12.2280278300000003    0.0000000000000000    -5.8403960000000001    0.0000000000000000    8.4479840199999998 Cs Ag P Se   4   4   4  12Direct   0.7333538200000000  0.8327589800000000  0.4876767800000000   0.2666461800000000  0.3327589800000000  0.0123232200000000   0.2666461800000000  0.1672410200000000  0.5123232200000001   0.7333538200000000  0.6672410200000001  0.9876767800000000   0.3128448300000000  0.9409369200000000  0.8606464100000000   0.6871551700000000  0.4409369200000000  0.6393535900000000   0.6871551700000000  0.0590630800000000  0.1393535900000000   0.3128448300000000  0.5590630800000000  0.3606464100000000   0.1555371300000000  0.5417160800000000  0.6151727499999999   0.8444628700000000  0.0417160800000000  0.8848272500000000   0.8444628700000000  0.4582839200000000  0.3848272500000000   0.1555371300000000  0.9582839200000000  0.1151727500000000   0.2588324100000000  0.6854753700000000  0.5383195700000001   0.7411675900000000  0.1854753700000000  0.9616804300000000   0.7411675900000000  0.3145246300000000  0.4616804300000000   0.2588324100000000  0.8145246300000000  0.0383195700000000   0.0130490700000000  0.5936160500000001  0.7504613700000000   0.9869509300000000  0.0936160500000000  0.7495386300000000   0.9869509300000000  0.4063839500000000  0.2495386300000000   0.0130490700000000  0.9063839499999999  0.2504613700000000   0.4381938100000000  0.4147658700000000  0.7501727100000000   0.5618061900000000  0.9147658700000000  0.7498272900000000   0.5618061900000000  0.5852341300000000  0.2498272900000000   0.4381938100000000  0.0852341300000000  0.2501727100000000vasp-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     2     2 0.000 0.000 0.000