# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0c013b85-b5a2-4167-84a5-7a9dfade1740/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 Sr3GeO5 / I4cm (108) / materials id 771411](https://mdr.nims.go.jp/datasets/d3150751-3b8e-410c-902f-db7d8218a62b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Sr Ge O   1.0     6.8388159100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8388159100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2781309400000005 Sr Ge O  12   4  20Direct   0.5000000000000000  0.5000000000000000  0.0116963700000000   0.0000000000000000  0.0000000000000000  0.0116963700000000   0.3199676500000000  0.8199676499999999  0.2505122700000000   0.1800323500000000  0.3199676500000000  0.2505122700000000   0.6800323500000001  0.1800323500000000  0.2505122700000000   0.8199676499999999  0.6800323500000001  0.2505122700000000   0.0000000000000000  0.0000000000000000  0.5116963700000000   0.5000000000000000  0.5000000000000000  0.5116963700000000   0.8199676499999999  0.3199676500000000  0.7505122700000000   0.6800323500000001  0.8199676499999999  0.7505122700000000   0.1800323500000000  0.6800323500000001  0.7505122700000000   0.3199676500000000  0.1800323500000000  0.7505122700000000   0.5000000000000000  0.0000000000000000  0.4988320700000000   0.0000000000000000  0.5000000000000000  0.4988320700000000   0.0000000000000000  0.5000000000000000  0.9988320700000000   0.5000000000000000  0.0000000000000000  0.9988320700000000   0.0000000000000000  0.0000000000000000  0.2367812000000000   0.5000000000000000  0.5000000000000000  0.2367812000000000   0.8582702400000000  0.3582702400000000  0.0965710300000000   0.6417297600000000  0.8582702400000000  0.0965710300000000   0.8582353200000000  0.3582353200000000  0.4010073000000000   0.6417646800000000  0.8582353200000000  0.4010073000000000   0.1417297600000000  0.6417297600000000  0.0965710300000000   0.3582702400000000  0.1417297600000000  0.0965710300000000   0.1417646800000000  0.6417646800000000  0.4010073000000000   0.3582353200000000  0.1417646800000000  0.4010073000000000   0.5000000000000000  0.5000000000000000  0.7367812000000000   0.0000000000000000  0.0000000000000000  0.7367812000000000   0.3582702400000000  0.8582702400000000  0.5965710300000000   0.1417297600000000  0.3582702400000000  0.5965710300000000   0.3582353200000000  0.8582353200000000  0.9010073000000000   0.1417646800000000  0.3582353200000000  0.9010073000000000   0.6417297600000000  0.1417297600000000  0.5965710300000000   0.8582702400000000  0.6417297600000000  0.5965710300000000   0.6417646800000000  0.1417646800000000  0.9010073000000000   0.8582353200000000  0.6417646800000000  0.9010073000000000vasp-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     2 0.000 0.000 0.000