# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7188ccaa-8363-406b-b542-02da76add5f0/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 SrCu2GeSe4 / Ama2 (40) / materials id 16179](https://mdr.nims.go.jp/datasets/78a968fe-35af-441d-a481-76fc93b4704e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</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 = 479.242400     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 Cu Ge Se Sr   1.0    10.7113366899999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6159114100000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4839877599999998 Cu Ge Se Sr   8   4  16   4Direct   0.6297490299999999  0.7795089600000000  0.4093487900000000   0.3702509700000000  0.2204910400000000  0.4093487900000000   0.1297490300000000  0.2204910400000000  0.4093487900000000   0.8702509700000001  0.7795089600000000  0.4093487900000000   0.6297490299999999  0.2795089600000000  0.9093487900000000   0.3702509700000000  0.7204910400000000  0.9093487900000000   0.1297490300000000  0.7204910400000000  0.9093487900000000   0.8702509700000001  0.2795089600000000  0.9093487900000000   0.7500000000000000  0.1478464700000000  0.4129339500000000   0.2500000000000000  0.8521535300000000  0.4129339500000000   0.7500000000000000  0.6478464700000000  0.9129339500000000   0.2500000000000000  0.3521535300000000  0.9129339500000000   0.7500000000000000  0.9463559000000000  0.2469561700000000   0.2500000000000000  0.0536441000000000  0.2469561700000000   0.5756875900000000  0.2571104100000000  0.2650832800000000   0.4243124100000000  0.7428895900000000  0.2650832800000000   0.9243124100000000  0.2571104100000000  0.2650832800000000   0.0756875900000000  0.7428895900000000  0.2650832800000000   0.2500000000000000  0.8987882900000000  0.7725242000000000   0.7500000000000000  0.1012117100000000  0.7725242000000000   0.7500000000000000  0.4463559000000000  0.7469561700000000   0.2500000000000000  0.5536441000000000  0.7469561700000000   0.5756875900000000  0.7571104100000000  0.7650832800000000   0.4243124100000000  0.2428895900000000  0.7650832800000000   0.9243124100000000  0.7571104100000000  0.7650832800000000   0.0756875900000000  0.2428895900000000  0.7650832800000000   0.2500000000000000  0.3987882900000000  0.2725242000000000   0.7500000000000000  0.6012117100000001  0.2725242000000000   0.5000000000000000  0.0000000000000000  0.0154215500000000   0.0000000000000000  0.0000000000000000  0.0154215500000000   0.5000000000000000  0.5000000000000000  0.5154215500000000   0.0000000000000000  0.5000000000000000  0.5154215500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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