# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d93bfbbb-d76c-4be4-91f5-956a43d4470f/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 SrGe4O9 / P321 (150) / materials id 9380](https://mdr.nims.go.jp/datasets/eacdf9e5-7b32-456b-b56e-af3fcf814fc3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  81</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  36</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   9</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 O Ge Sr   1.0    11.3322085000000001    0.0000000000000000    0.0000000000000000    -5.6661042500000001    9.8139804500000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.7932448599999997 O Ge Sr  27  12   3Direct   0.4906552500000000  0.7524770000000001  0.6718768300000000   0.2618217500000000  0.5093447500000000  0.6718768300000000   0.2475230000000000  0.7381782500000000  0.6718768300000000   0.5093447500000000  0.2618217500000000  0.3281231700000000   0.7381782500000000  0.2475230000000000  0.3281231700000000   0.7524770000000001  0.4906552500000000  0.3281231700000000   0.6751875600000000  0.7852549200000000  0.2912595200000000   0.1100673600000000  0.3248124400000000  0.2912595200000000   0.2147450800000000  0.8899326400000001  0.2912595200000000   0.3248124400000000  0.1100673600000000  0.7087404800000000   0.8899326400000001  0.2147450800000000  0.7087404800000000   0.7852549200000000  0.6751875600000000  0.7087404800000000   0.8449409999999999  0.9412996000000000  0.7621247300000000   0.0963586100000000  0.1550590000000000  0.7621247300000000   0.0587004000000000  0.9036413900000000  0.7621247300000000   0.0000000000000000  0.4908398200000000  0.5000000000000000   0.4908398200000000  0.0000000000000000  0.5000000000000000   0.5091601800000001  0.5091601800000001  0.5000000000000000   0.5746413800000000  0.3952289900000000  0.8772281800000000   0.8205876200000000  0.4253586200000000  0.8772281800000000   0.6047710100000000  0.1794123800000000  0.8772281800000000   0.4253586200000000  0.8205876200000000  0.1227718200000000   0.1794123800000000  0.6047710100000000  0.1227718200000000   0.3952289900000000  0.5746413800000000  0.1227718200000000   0.9412996000000000  0.8449409999999999  0.2378752700000000   0.9036413900000000  0.0587004000000000  0.2378752700000000   0.1550590000000000  0.0963586100000000  0.2378752700000000   0.5081252800000000  0.6588702300000000  0.3996772600000000   0.1507449500000000  0.4918747200000000  0.3996772600000000   0.3411297700000000  0.8492550500000000  0.3996772600000000   0.4918747200000000  0.1507449500000000  0.6003227400000000   0.8492550500000000  0.3411297700000000  0.6003227400000000   0.6588702300000000  0.5081252800000000  0.6003227400000000   0.8212125000000000  0.8212125000000000  0.5000000000000000   0.1787875000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.1787875000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.1072440000000000   0.3333333300000000  0.6666666700000000  0.8927560000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3268351800000000  0.3268351800000000  0.0000000000000000   0.6731648200000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.6731648200000000  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     2     2     4 0.000 0.000 0.000