# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/266444b3-cfcc-4b05-ad99-ba3eb67c68ca/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 Na4Al3Si3B(HO3)4 / P-43n (218) / materials id 694981](https://mdr.nims.go.jp/datasets/729a879f-6890-4303-95f2-7d13ef6bfde5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   6</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   6</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   2</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  24</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 Na Al Si B H O   1.0     8.8845789899999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8845789899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8845789899999996 Na Al Si B H O   8   6   6   2   8  24Direct   0.8251322100000000  0.8251322100000000  0.1748677900000000   0.8251322100000000  0.1748677900000000  0.8251322100000000   0.1748677900000000  0.8251322100000000  0.8251322100000000   0.1748677900000000  0.1748677900000000  0.1748677900000000   0.3251322100000000  0.3251322100000000  0.6748677900000000   0.3251322100000000  0.6748677900000000  0.3251322100000000   0.6748677900000000  0.3251322100000000  0.3251322100000000   0.6748677900000000  0.6748677900000000  0.6748677900000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5801674600000000  0.5801674600000000  0.4198325400000000   0.5801674600000000  0.4198325400000000  0.5801674600000000   0.0801674600000000  0.0801674600000000  0.9198325400000000   0.0801674600000000  0.9198325400000000  0.0801674600000000   0.4198325400000000  0.5801674600000000  0.5801674600000000   0.4198325400000000  0.4198325400000000  0.4198325400000000   0.9198325400000000  0.9198325400000000  0.9198325400000000   0.9198325400000000  0.0801674600000000  0.0801674600000000   0.5661257700000000  0.8614312700000000  0.1486445900000000   0.5661257700000000  0.1385687300000000  0.8513554100000000   0.8513554100000000  0.5661257700000000  0.1385687300000000   0.8513554100000000  0.4338742300000000  0.8614312700000000   0.8614312700000000  0.1486445900000000  0.5661257700000000   0.8614312700000000  0.8513554100000000  0.4338742300000000   0.0661257700000000  0.3513554100000000  0.6385687300000000   0.0661257700000000  0.6486445900000000  0.3614312700000000   0.1385687300000000  0.8513554100000000  0.5661257700000000   0.1385687300000000  0.1486445900000000  0.4338742300000000   0.1486445900000000  0.5661257700000000  0.8614312700000000   0.1486445900000000  0.4338742300000000  0.1385687300000000   0.3513554100000000  0.3614312700000000  0.9338742300000000   0.3513554100000000  0.6385687300000000  0.0661257700000000   0.3614312700000000  0.0661257700000000  0.6486445900000000   0.3614312700000000  0.9338742300000000  0.3513554100000000   0.4338742300000000  0.8614312700000000  0.8513554100000000   0.4338742300000000  0.1385687300000000  0.1486445900000000   0.6385687300000000  0.0661257700000000  0.3513554100000000   0.6385687300000000  0.9338742300000000  0.6486445900000000   0.6486445900000000  0.3614312700000000  0.0661257700000000   0.6486445900000000  0.6385687300000000  0.9338742300000000   0.9338742300000000  0.3513554100000000  0.3614312700000000   0.9338742300000000  0.6486445900000000  0.6385687300000000vasp-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     2 0.000 0.000 0.000