# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/56abbb44-8618-48b1-a715-42fd56f190da/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 SrLiGaN2 / C2/m (12) / materials id 568385](https://mdr.nims.go.jp/datasets/5ad8c4a3-6162-4d94-901a-0f89a2597580)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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>  48</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 = 648.744200     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 Li Ga N   1.0     6.0470262500000000    0.0000000000000000    0.0052101600000000     0.0000000000000000   10.1026915400000004    0.0000000000000000    -0.2903774400000000    0.0000000000000000   12.5724892100000005 Sr Li Ga N  12  12  12  24Direct   0.9492785500000001  0.0000000000000000  0.2438717700000000   0.5000000000000000  0.6800824900000000  0.0000000000000000   0.5000000000000000  0.3199175100000000  0.0000000000000000   0.5000000000000000  0.3335017300000000  0.5000000000000000   0.5000000000000000  0.6664982699999999  0.5000000000000000   0.0507214500000000  0.0000000000000000  0.7561282300000001   0.4492785500000000  0.5000000000000000  0.2438717700000000   0.0000000000000000  0.1800824900000000  0.0000000000000000   0.0000000000000000  0.8199175100000000  0.0000000000000000   0.0000000000000000  0.8335017300000001  0.5000000000000000   0.0000000000000000  0.1664982700000000  0.5000000000000000   0.5507214499999999  0.5000000000000000  0.7561282300000001   0.6315466400000000  0.8192148100000000  0.1810227700000000   0.3684533600000000  0.1807851900000000  0.8189772300000000   0.6315466400000000  0.1807851900000000  0.1810227700000000   0.5979861000000000  0.0000000000000000  0.4202080800000000   0.3684533600000000  0.8192148100000000  0.8189772300000000   0.4020139000000000  0.0000000000000000  0.5797919200000000   0.1315466400000000  0.3192148100000000  0.1810227700000000   0.8684533600000000  0.6807851899999999  0.8189772300000000   0.1315466400000000  0.6807851899999999  0.1810227700000000   0.0979861000000000  0.5000000000000000  0.4202080800000000   0.8684533600000000  0.3192148100000000  0.8189772300000000   0.9020139000000000  0.5000000000000000  0.5797919200000000   0.6500657500000000  0.1625822500000000  0.6873002400000000   0.6500657500000000  0.8374177500000000  0.6873002400000000   0.3499342500000000  0.8374177500000000  0.3126997600000000   0.3901777600000000  0.0000000000000000  0.0883037500000000   0.6098222400000000  0.0000000000000000  0.9116962500000000   0.3499342500000000  0.1625822500000000  0.3126997600000000   0.1500657500000000  0.6625822500000000  0.6873002400000000   0.1500657500000000  0.3374177500000000  0.6873002400000000   0.8499342500000000  0.3374177500000000  0.3126997600000000   0.8901777600000000  0.5000000000000000  0.0883037500000000   0.1098222400000000  0.5000000000000000  0.9116962500000000   0.8499342500000000  0.6625822500000000  0.3126997600000000   0.2959390000000000  0.8405017500000000  0.1569573600000000   0.7479868400000000  0.0000000000000000  0.6077038800000000   0.3242461600000000  0.8227954100000000  0.6491891300000000   0.2520131600000000  0.0000000000000000  0.3922961200000000   0.2959390000000000  0.1594982500000000  0.1569573600000000   0.7040610000000000  0.1594982500000000  0.8430426400000000   0.6757538400000001  0.8227954100000000  0.3508108700000000   0.3242461600000000  0.1772045900000000  0.6491891300000000   0.7196037500000000  0.0000000000000000  0.0672453700000000   0.2803962500000000  0.0000000000000000  0.9327546300000000   0.6757538400000001  0.1772045900000000  0.3508108700000000   0.7040610000000000  0.8405017500000000  0.8430426400000000   0.7959390000000000  0.3405017500000000  0.1569573600000000   0.2479868400000000  0.5000000000000000  0.6077038800000000   0.8242461599999999  0.3227954100000000  0.6491891300000000   0.7520131600000000  0.5000000000000000  0.3922961200000000   0.7959390000000000  0.6594982500000000  0.1569573600000000   0.2040610000000000  0.6594982500000000  0.8430426400000000   0.1757538400000000  0.3227954100000000  0.3508108700000000   0.8242461599999999  0.6772045900000000  0.6491891300000000   0.2196037500000000  0.5000000000000000  0.0672453700000000   0.7803962500000000  0.5000000000000000  0.9327546300000000   0.1757538400000000  0.6772045900000000  0.3508108700000000   0.2040610000000000  0.3405017500000000  0.8430426400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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