# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3ba5c6f5-8dcb-4a26-815a-b31757da6a50/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 Sr3(GaN2)2 / Pnna (52) / materials id 16945](https://mdr.nims.go.jp/datasets/54f3d155-28e7-4ea0-9934-19919139a380)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  48</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 = 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 N Ga Sr   1.0     5.9177714400000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2328085200000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4693560500000000 N Ga Sr  16   8  12Direct   0.4941226600000000  0.4050107700000000  0.1679137300000000   0.4941226600000000  0.0949892300000000  0.3320862700000000   0.0058773400000000  0.5949892299999999  0.1679137300000000   0.0058773400000000  0.9050107700000000  0.3320862700000000   0.5058773400000001  0.5949892299999999  0.8320862700000000   0.5058773400000001  0.9050107700000000  0.6679137300000000   0.9941226600000000  0.4050107700000000  0.8320862700000000   0.9941226600000000  0.0949892300000000  0.6679137300000000   0.1241907900000000  0.3529262900000000  0.3762502500000000   0.1241907900000000  0.1470737100000000  0.1237497500000000   0.3758092100000000  0.6470737100000000  0.3762502500000000   0.3758092100000000  0.8529262900000000  0.1237497500000000   0.8758092100000000  0.8529262900000000  0.8762502500000000   0.6241907900000000  0.3529262900000000  0.6237497500000000   0.6241907900000000  0.1470737100000000  0.8762502500000000   0.8758092100000000  0.6470737100000000  0.6237497500000000   0.8405482000000000  0.2500000000000000  0.7500000000000000   0.6594518000000000  0.7500000000000000  0.7500000000000000   0.1594518000000000  0.7500000000000000  0.2500000000000000   0.3405482000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.0000000000000000  0.2295756300000000   0.7500000000000000  0.5000000000000000  0.7295756300000000   0.7500000000000000  0.0000000000000000  0.7704243700000000   0.2500000000000000  0.5000000000000000  0.2704243700000000   0.2500000000000000  0.5000000000000000  0.5960086300000000   0.2500000000000000  0.0000000000000000  0.9039913700000000   0.7500000000000000  0.5000000000000000  0.4039913700000000   0.7500000000000000  0.0000000000000000  0.0960086300000000   0.3917020300000000  0.1539896200000000  0.5879248699999999   0.3917020300000000  0.3460103800000000  0.9120751300000000   0.1082979700000000  0.8460103800000001  0.5879248699999999   0.1082979700000000  0.6539896199999999  0.9120751300000000   0.6082979700000000  0.8460103800000001  0.4120751300000000   0.6082979700000000  0.6539896199999999  0.0879248700000000   0.8917020300000000  0.1539896200000000  0.4120751300000000   0.8917020300000000  0.3460103800000000  0.0879248700000000vasp-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     3     2     2 0.000 0.000 0.000