# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/69688a08-7b69-4c08-a5d3-47003f95405a/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 Sr3MgGeN4 / Pnna (52) / materials id 567398](https://mdr.nims.go.jp/datasets/2cdb9670-9637-47ab-a741-fdc2529c2bf4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  64</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 = 525.107700     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 Sr Mg Ge N   1.0     5.9185655199999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3111139400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5435160700000008 Sr Mg Ge N  12   4   4  16Direct   0.7500000000000000  0.0000000000000000  0.4072057500000000   0.1125291700000000  0.8467716400000000  0.9093028500000000   0.3874708300000000  0.3467716400000000  0.5906971500000000   0.8874708300000000  0.1532283600000000  0.0906971500000000   0.8874708300000000  0.3467716400000000  0.4093028500000000   0.7500000000000000  0.5000000000000000  0.0927942500000000   0.3874708300000000  0.1532283600000000  0.9093028500000000   0.6125291700000000  0.6532283600000000  0.4093028500000000   0.2500000000000000  0.0000000000000000  0.5927942500000001   0.1125291700000000  0.6532283600000000  0.5906971500000000   0.6125291700000000  0.8467716400000000  0.0906971500000000   0.2500000000000000  0.5000000000000000  0.9072057500000000   0.1547921000000000  0.7500000000000000  0.2500000000000000   0.8452079000000000  0.2500000000000000  0.7500000000000000   0.3452079000000000  0.2500000000000000  0.2500000000000000   0.6547921000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.5000000000000000  0.7681617500000000   0.7500000000000000  0.0000000000000000  0.7318382500000000   0.2500000000000000  0.0000000000000000  0.2681617500000000   0.2500000000000000  0.5000000000000000  0.2318382500000000   0.9873499500000000  0.4169042900000000  0.6634507500000000   0.3836305400000000  0.8632561100000000  0.3723930200000000   0.8836305400000000  0.6367438900000000  0.8723930200000000   0.0126500500000000  0.9169042900000000  0.1634507500000000   0.4873499500000000  0.0830957100000000  0.1634507500000000   0.4873499500000000  0.4169042900000000  0.3365492500000000   0.9873499500000000  0.0830957100000000  0.8365492500000000   0.0126500500000000  0.5830957100000000  0.3365492500000000   0.8836305400000000  0.8632561100000000  0.6276069799999999   0.5126500500000000  0.5830957100000000  0.6634507500000000   0.6163694600000000  0.1367438900000000  0.6276069799999999   0.3836305400000000  0.6367438900000000  0.1276069800000000   0.6163694600000000  0.3632561100000000  0.8723930200000000   0.1163694600000000  0.1367438900000000  0.3723930200000000   0.1163694600000000  0.3632561100000000  0.1276069800000000   0.5126500500000000  0.9169042900000000  0.8365492500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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