# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/801f224e-9e2d-46a3-be9f-9485b5ab6c81/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 CsAlSiO4 / Pnma (62) / materials id 561457](https://mdr.nims.go.jp/datasets/aa43a312-db8c-4825-b2e4-779f04ddeb69)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     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>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cs Al Si O   1.0     8.7782469699999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4620803999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5406084799999995 Cs Al Si O   4   4   4  16Direct   0.0002462700000000  0.7500000000000000  0.2022245900000000   0.9997537300000000  0.2500000000000000  0.7977754100000000   0.4997537300000000  0.2500000000000000  0.7022245899999999   0.5002462700000000  0.7500000000000000  0.2977754100000000   0.8135556900000001  0.7500000000000000  0.5833454499999999   0.3135556900000000  0.7500000000000000  0.9166545500000000   0.1864443100000000  0.2500000000000000  0.4166545500000000   0.6864443099999999  0.2500000000000000  0.0833454500000000   0.3051543300000000  0.2500000000000000  0.0821640600000000   0.8051543300000000  0.2500000000000000  0.4178359400000000   0.1948456700000000  0.7500000000000000  0.5821640600000000   0.6948456700000001  0.7500000000000000  0.9178359400000000   0.7549738699999999  0.7500000000000000  0.7571481900000000   0.2617022100000000  0.5079774699999999  0.5017780600000000   0.2617022100000000  0.9920225300000000  0.5017780600000000   0.7617022099999999  0.9920225300000000  0.9982219400000000   0.2549738700000000  0.7500000000000000  0.7428518100000000   0.2450261300000000  0.2500000000000000  0.2428518100000000   0.7382977900000001  0.4920225300000000  0.4982219400000000   0.7450261300000001  0.2500000000000000  0.2571481900000000   0.7382977900000001  0.0079774700000000  0.4982219400000000   0.2382977900000000  0.0079774700000000  0.0017780600000000   0.9892864500000000  0.2500000000000000  0.4192827800000000   0.7617022099999999  0.5079774699999999  0.9982219400000000   0.2382977900000000  0.4920225300000000  0.0017780600000000   0.0107135500000000  0.7500000000000000  0.5807172199999999   0.4892864500000000  0.2500000000000000  0.0807172200000000   0.5107135500000000  0.7500000000000000  0.9192827800000000vasp-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     4     2 0.000 0.000 0.000