# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/57f0bd2f-77e1-4f21-97b7-d312c30e6fb1/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 SrTiGeO5 / P2_1/c (14) / materials id 559957](https://mdr.nims.go.jp/datasets/bbc9c4dd-6d61-4ac2-8708-c565fb1b18a6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 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 Ti Ge O   1.0     6.7946160000000004    0.0000000000000000    0.0250430200000000     0.0000000000000000    9.0617578600000002    0.0000000000000000    -2.9165696699999999    0.0000000000000000    6.6124930900000001 Sr Ti Ge O   4   4   4  20Direct   0.2479130900000000  0.0784882800000000  0.7537048800000000   0.2479130900000000  0.4215117200000000  0.2537048800000000   0.7520869100000001  0.9215117200000000  0.2462951200000000   0.7520869100000001  0.5784882800000000  0.7462951200000000   0.2504684800000000  0.7517978300000000  0.5093497900000000   0.2504684800000000  0.7482021700000000  0.0093497900000000   0.7495315200000000  0.2517978300000000  0.9906502100000000   0.7495315200000000  0.2482021700000000  0.4906502100000000   0.2510006200000000  0.4362448500000000  0.7516155799999999   0.7489993800000000  0.5637551500000000  0.2483844200000000   0.7489993800000000  0.9362448500000000  0.7483844200000001   0.2510006200000000  0.0637551500000000  0.2516155800000000   0.0556167300000000  0.1834209800000000  0.0829228600000000   0.8470644500000000  0.4563792300000000  0.1000588100000000   0.9443832700000000  0.6834209800000000  0.4170771400000000   0.4455763500000000  0.3146587000000000  0.9171118800000000   0.5544236499999999  0.8146587000000001  0.5828881200000000   0.2488952400000000  0.6914554500000001  0.2502410700000000   0.7511047600000000  0.1914554500000000  0.2497589300000000   0.1529355500000000  0.9563792300000000  0.3999411900000000   0.8470644500000000  0.0436207700000000  0.6000588099999999   0.9443832700000000  0.8165790200000000  0.9170771400000000   0.2488952400000000  0.8085445500000000  0.7502410700000000   0.3502052700000000  0.5449738100000000  0.6051670600000000   0.4455763500000000  0.1853413000000000  0.4171118800000000   0.6497947300000000  0.0449738100000000  0.8948329400000000   0.1529355500000000  0.5436207700000000  0.8999411900000001   0.7511047600000000  0.3085445500000000  0.7497589300000000   0.3502052700000000  0.9550261900000000  0.1051670600000000   0.5544236499999999  0.6853412999999999  0.0828881200000000   0.6497947300000000  0.4550261900000000  0.3948329400000000   0.0556167300000000  0.3165790200000000  0.5829228600000000vasp-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     2     3 0.000 0.000 0.000