# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e0b1a87f-286c-4fec-826b-5cefb75a3a13/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 Cs3PSe4 / Pnma (62) / materials id 583193](https://mdr.nims.go.jp/datasets/e653d5d5-931e-40c7-be7d-f918dc3da753)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</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 = 331.552000     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 Cs P Se   1.0     9.8404168999999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.8457473800000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9652874800000006 Cs P Se  12   4  16Direct   0.8440288300000001  0.7500000000000000  0.4076391000000000   0.1559711700000000  0.2500000000000000  0.5923609000000001   0.3440288300000000  0.7500000000000000  0.0923609000000000   0.5374733300000001  0.9603824100000000  0.7007096700000000   0.4625266700000000  0.0396175900000000  0.2992903300000000   0.6559711699999999  0.2500000000000000  0.9076391000000000   0.9625266700000000  0.0396175900000000  0.2007096700000000   0.4625266700000000  0.4603824100000000  0.2992903300000000   0.9625266700000000  0.4603824100000000  0.2007096700000000   0.5374733300000001  0.5396175900000000  0.7007096700000000   0.0374733300000000  0.5396175900000000  0.7992903300000000   0.0374733300000000  0.9603824100000000  0.7992903300000000   0.7713519900000000  0.7500000000000000  0.9761224500000000   0.2713519900000000  0.7500000000000000  0.5238775500000000   0.2286480100000000  0.2500000000000000  0.0238775500000000   0.7286480100000000  0.2500000000000000  0.4761224500000000   0.5221504500000000  0.2500000000000000  0.5672647500000000   0.9778495500000000  0.7500000000000000  0.0672647500000000   0.1634570900000000  0.9050843800000000  0.4598917200000000   0.6634570900000001  0.5949156200000000  0.0401082800000000   0.4778495500000000  0.7500000000000000  0.4327352500000000   0.3365429100000000  0.0949156200000000  0.9598917200000000   0.8365429100000000  0.4050843800000000  0.5401082800000000   0.7869325800000000  0.7500000000000000  0.7547039200000000   0.6634570900000001  0.9050843800000000  0.0401082800000000   0.7130674200000000  0.2500000000000000  0.2547039200000000   0.8365429100000000  0.0949156200000000  0.5401082800000000   0.2130674200000000  0.2500000000000000  0.2452960800000000   0.2869325800000000  0.7500000000000000  0.7452960800000000   0.1634570900000000  0.5949156200000000  0.4598917200000000   0.0221504500000000  0.2500000000000000  0.9327352500000000   0.3365429100000000  0.4050843800000000  0.9598917200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     2     2 0.000 0.000 0.000