# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e7e6722d-44a5-4179-8626-6e52d2af3f0a/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 Cs3PO4 / Pnma (62) / materials id 559808](https://mdr.nims.go.jp/datasets/34bb96d1-36ba-4bd2-a515-a206d923823f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 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>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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/POSCAR-unitcell Cs P O   1.0    12.1232674399999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8455543700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4245145900000002 Cs P O  12   4  16Direct   0.5748439400000001  0.7500000000000000  0.3607957900000000   0.3547188100000000  0.0078269400000000  0.1845711300000000   0.0748439400000000  0.7500000000000000  0.1392042100000000   0.1452811900000000  0.5078269399999999  0.6845711300000000   0.9251560599999999  0.2500000000000000  0.8607957900000001   0.6452811899999999  0.5078269399999999  0.8154288700000000   0.6452811899999999  0.9921730600000001  0.8154288700000000   0.8547188100000001  0.4921730600000000  0.3154288700000000   0.4251560600000000  0.2500000000000000  0.6392042099999999   0.1452811900000000  0.9921730600000001  0.6845711300000000   0.3547188100000000  0.4921730600000000  0.1845711300000000   0.8547188100000001  0.0078269400000000  0.3154288700000000   0.8876709899999999  0.7500000000000000  0.7254153600000000   0.6123290100000001  0.2500000000000000  0.2254153600000000   0.1123290100000000  0.2500000000000000  0.2745846400000000   0.3876709900000000  0.7500000000000000  0.7745846400000000   0.3941460400000000  0.6046947300000001  0.6371464400000000   0.1058539600000000  0.3953052700000000  0.1371464400000000   0.6058539600000000  0.1046947300000000  0.3628535600000000   0.8941460400000000  0.8953052700000000  0.8628535600000000   0.2769509900000000  0.7500000000000000  0.8999320200000001   0.0142371100000000  0.2500000000000000  0.4335171800000000   0.9857628899999999  0.7500000000000000  0.5664828200000001   0.4857628900000000  0.7500000000000000  0.9335171799999999   0.8941460400000000  0.6046947300000001  0.8628535600000000   0.1058539600000000  0.1046947300000000  0.1371464400000000   0.6058539600000000  0.3953052700000000  0.3628535600000000   0.7230490100000000  0.2500000000000000  0.1000679800000000   0.3941460400000000  0.8953052700000000  0.6371464400000000   0.5142371100000001  0.2500000000000000  0.0664828200000000   0.2230490100000000  0.2500000000000000  0.3999320200000000   0.7769509900000000  0.7500000000000000  0.6000679799999999vasp-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     2     3 0.000 0.000 0.000