# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/59e591c4-0bbe-49d8-b3cf-5822f7ba3113/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 SrGe(HO2)2 / I-42d (122) / materials id 23884](https://mdr.nims.go.jp/datasets/766213e0-fdbb-420b-b215-c0d93fe4e920)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   8</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 H O Ge Sr   1.0     7.3272168000000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3272168000000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6988042300000004 H O Ge Sr   8  16   4   4Direct   0.7500000000000000  0.6756899700000000  0.3750000000000000   0.8243100300000000  0.2500000000000000  0.1250000000000000   0.6756899700000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.8243100300000000  0.8750000000000000   0.2500000000000000  0.1756899700000000  0.8750000000000000   0.3243100300000000  0.7500000000000000  0.6250000000000000   0.1756899700000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.3243100300000000  0.3750000000000000   0.0865766200000000  0.3270913600000000  0.4079624900000000   0.6729086399999999  0.0865766200000000  0.5920375099999999   0.3270913600000000  0.9134233800000000  0.5920375099999999   0.9134233800000000  0.6729086399999999  0.4079624900000000   0.9134233800000000  0.8270913600000001  0.8420375099999999   0.5865766200000000  0.6729086399999999  0.3420375100000000   0.6729086399999999  0.4134233800000000  0.6579624900000001   0.8270913600000001  0.0865766200000000  0.1579624900000000   0.5865766200000000  0.8270913600000001  0.9079624900000000   0.1729086400000000  0.5865766200000000  0.0920375100000000   0.8270913600000001  0.4134233800000000  0.0920375100000000   0.4134233800000000  0.1729086400000000  0.9079624900000000   0.4134233800000000  0.3270913600000000  0.3420375100000000   0.0865766200000000  0.1729086400000000  0.8420375099999999   0.1729086400000000  0.9134233800000000  0.1579624900000000   0.3270913600000000  0.5865766200000000  0.6579624900000001   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     3     3 0.000 0.000 0.000