# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f3e4b731-0a14-46fc-8b46-0e2edbf68169/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 Na3Sr3GaAs4 / P6_3mc (186) / materials id 10097](https://mdr.nims.go.jp/datasets/c3a44a98-248d-4bbc-820b-8af6abd2a945)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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>    <rc><c>  12</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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/POSCAR-unitcell Na Ga As Sr   1.0     9.5519941700000004    0.0000000000000000   -0.0000000000000000    -4.7759970899999997    8.2722695999999996    0.0000000000000000    -0.0000000000000000   -0.0000000000000000    7.4589423600000000 Na Ga As Sr   6   2   8   6Direct   0.1362921400000000  0.8637078600000000  0.1711634000000000   0.2725842800000000  0.1362921400000000  0.6711634000000000   0.8637078600000000  0.7274157200000000  0.6711634000000000   0.7274157200000000  0.8637078600000000  0.1711634000000000   0.8637078600000000  0.1362921400000000  0.6711634000000000   0.1362921400000000  0.2725842800000000  0.1711634000000000   0.6666666700000000  0.3333333300000000  0.3718469700000000   0.3333333300000000  0.6666666700000000  0.8718469700000000   0.8110340700000001  0.1889659300000000  0.2774919400000000   0.1889659300000000  0.3779318800000000  0.7774919400000000   0.8110340700000001  0.6220681200000000  0.2774919400000000   0.6666666700000000  0.3333333300000000  0.7165888100000000   0.6220681200000000  0.8110340700000001  0.7774919400000000   0.3333333300000000  0.6666666700000000  0.2165888100000000   0.1889659300000000  0.8110340700000001  0.7774919400000000   0.3779318800000000  0.1889659300000000  0.2774919400000000   0.9564301500000000  0.4782150700000000  0.9988994000000000   0.5217849299999999  0.0435698500000000  0.9988994000000000   0.4782150700000000  0.9564301500000000  0.4988994000000000   0.0435698500000000  0.5217849299999999  0.4988994000000000   0.5217849299999999  0.4782150700000000  0.9988994000000000   0.4782150700000000  0.5217849299999999  0.4988994000000000vasp-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