# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b8ce91d7-5509-4bdd-82a9-028512a51b4c/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 Sr2GaGeN / P2_1/m (11) / materials id 867219](https://mdr.nims.go.jp/datasets/a09279ad-bc30-49bf-b7ec-941dcc328b73)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  24</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sr Ga Ge N   1.0     6.8682166100000002    0.0000000000000000    0.0170621100000000     0.0000000000000000    4.0445525000000000    0.0000000000000000    -2.7496473099999998    0.0000000000000000    8.1964706799999991 Sr Ga Ge N   4   2   2   2Direct   0.2022288200000000  0.2500000000000000  0.9656561800000000   0.8138953400000000  0.7500000000000000  0.6216649100000000   0.1861046600000000  0.2500000000000000  0.3783350900000000   0.7977711800000000  0.7500000000000000  0.0343438200000000   0.5358399800000000  0.2500000000000000  0.7521206800000000   0.4641600200000000  0.7500000000000000  0.2478793200000000   0.3240043300000000  0.7500000000000000  0.6999629600000000   0.6759956700000000  0.2500000000000000  0.3000370400000000   0.8246490900000000  0.2500000000000000  0.8294256400000000   0.1753509100000000  0.7500000000000000  0.1705743600000000vasp-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     5     2 0.000 0.000 0.000