# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cdbc0d69-a88a-4d2b-a6fe-d2602112db8f/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 NaAl(SiO3)2 / C2/c (15) / materials id 6124](https://mdr.nims.go.jp/datasets/ed085039-ac5d-47e0-850f-a42c7f78e980)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</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>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 O Na Al Si   1.0     9.4682717000000007    0.0000000000000000    0.0128694200000000     0.0000000000000000    8.5893554299999995    0.0000000000000000    -1.5929523100000000    0.0000000000000000    4.9960369499999997 O Na Al Si  24   4   4   8Direct   0.8538881000000000  0.4930794000000000  0.5046327600000000   0.1461119000000000  0.4930794000000000  0.9953672400000000   0.1461119000000000  0.5069206000000002  0.4953672400000000   0.8538881000000000  0.5069206000000002  0.0046327600000000   0.8607542600000000  0.2353138500000000  0.7918876500000001   0.1392457400000000  0.2353138500000000  0.7081123499999999   0.1392457400000000  0.7646861500000000  0.2081123500000000   0.8607542600000000  0.7646861500000000  0.2918876500000000   0.6081302100000000  0.5762066699999999  0.1278111200000000   0.3918697900000000  0.5762066699999999  0.3721888800000000   0.3918697900000000  0.4237933300000000  0.8721888799999999   0.6081302100000000  0.4237933300000000  0.6278111200000001   0.3538881000000000  0.9930793999999999  0.5046327600000000   0.6461119000000000  0.9930793999999999  0.9953672400000000   0.6461119000000000  0.0069206000000000  0.4953672400000000   0.3538881000000000  0.0069206000000000  0.0046327600000000   0.3607542600000000  0.7353138500000000  0.7918876500000001   0.6392457400000000  0.7353138500000000  0.7081123499999999   0.6392457400000000  0.2646861500000000  0.2081123500000000   0.3607542600000000  0.2646861500000000  0.2918876500000000   0.1081302100000000  0.0762066700000000  0.1278111200000000   0.8918697900000000  0.0762066700000000  0.3721888800000000   0.8918697900000000  0.9237933300000000  0.8721888799999999   0.1081302100000000  0.9237933300000000  0.6278111200000001   0.0000000000000000  0.3008250700000000  0.2500000000000000   0.0000000000000000  0.6991749300000000  0.7500000000000000   0.5000000000000000  0.8008250700000000  0.2500000000000000   0.5000000000000000  0.1991749300000000  0.7500000000000000   0.0000000000000000  0.9069238900000000  0.2500000000000000   0.0000000000000000  0.0930761100000000  0.7500000000000000   0.5000000000000000  0.4069238900000000  0.2500000000000000   0.5000000000000000  0.5930761099999999  0.7500000000000000   0.7899998000000000  0.5940648300000000  0.2254004400000000   0.2100002000000000  0.5940648300000000  0.2745995600000000   0.2100002000000000  0.4059351700000000  0.7745995600000000   0.7899998000000000  0.4059351700000000  0.7254004400000000   0.2899998000000000  0.0940648300000000  0.2254004400000000   0.7100002000000001  0.0940648300000000  0.2745995600000000   0.7100002000000001  0.9059351700000000  0.7745995600000000   0.2899998000000000  0.9059351700000000  0.7254004400000000vasp-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     4 0.000 0.000 0.000