# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9d8b5eb6-ad5f-4ef2-a471-4cb5ecc0703a/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 Na3Ca3AlAs4 / P6_3mc (186) / materials id 15572](https://mdr.nims.go.jp/datasets/634627c3-bec0-4d1f-ac53-6d79460ad8cc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  12</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 = 375.246300     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 Na Al Ca As   1.0     9.3569509600000007    0.0000000000000000    0.0000000000000000    -4.6784754700000004    8.1033572300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.1021480199999996 Na Al Ca As   6   2   6   8Direct   0.1372334100000000  0.8627665900000000  0.8253708700000000   0.8627665900000000  0.7255331600000000  0.3253708700000000   0.2744668400000000  0.1372334100000000  0.3253708700000000   0.7255331600000000  0.8627665900000000  0.8253708700000000   0.1372334100000000  0.2744668400000000  0.8253708700000000   0.8627665900000000  0.1372334100000000  0.3253708700000000   0.3333333300000000  0.6666666700000000  0.1234518100000000   0.6666666700000000  0.3333333300000000  0.6234518099999999   0.0495521700000000  0.5247760800000000  0.4996181100000000   0.9504478300000000  0.4752239200000000  0.9996181100000000   0.5247760800000000  0.0495521700000000  0.9996181100000000   0.4752239200000000  0.5247760800000000  0.4996181100000000   0.5247760800000000  0.4752239200000000  0.9996181100000000   0.4752239200000000  0.9504478300000000  0.4996181100000000   0.1900572500000000  0.8099427500000000  0.2298576700000000   0.8099427500000000  0.6198854899999999  0.7298576700000000   0.3801145100000000  0.1900572500000000  0.7298576700000000   0.6198854899999999  0.8099427500000000  0.2298576700000000   0.1900572500000000  0.3801145100000000  0.2298576700000000   0.8099427500000000  0.1900572500000000  0.7298576700000000   0.3333333300000000  0.6666666700000000  0.7713282400000000   0.6666666700000000  0.3333333300000000  0.2713282400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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