# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0edfacc0-dac6-467d-86ca-9f84c1390407/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 Sr2GeO4 / Pna2_1 (33) / materials id 557311](https://mdr.nims.go.jp/datasets/23705d32-217d-4ab5-b6ce-a7020cfd9ccf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>  64</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    14.2430403900000009    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.8615618300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9045899700000000 Sr Ge O  16   8  32Direct   0.2965357500000000  0.2942393600000000  0.4285344900000000   0.7965357500000000  0.2057606400000000  0.4285344900000000   0.1204201700000000  0.2988532000000000  0.7032080600000000   0.5443943400000000  0.2224975200000000  0.0686030400000000   0.8795798300000000  0.7011468000000001  0.2032080600000000   0.6204201700000000  0.2011468000000000  0.7032080600000000   0.4556056600000000  0.7775024800000000  0.5686030399999999   0.6288949600000000  0.7273341600000001  0.2968740200000000   0.1288949600000000  0.7726658399999999  0.2968740200000000   0.8711050400000000  0.2273341600000000  0.7968740200000000   0.2034642500000000  0.7942393599999999  0.9285344900000000   0.0443943400000000  0.2775024800000000  0.0686030400000000   0.7034642500000000  0.7057606400000001  0.9285344900000000   0.3795798300000000  0.7988532000000000  0.2032080600000000   0.3711050400000000  0.2726658400000000  0.7968740200000000   0.9556056600000000  0.7224975200000000  0.5686030399999999   0.7646898300000000  0.2156235000000000  0.0831165700000000   0.0213718800000000  0.2262826300000000  0.4162989700000000   0.2646898300000000  0.2843765000000000  0.0831165700000000   0.4786281200000000  0.7262826300000000  0.9162989700000000   0.5213718800000000  0.2737173700000000  0.4162989700000000   0.2353101700000000  0.7843765000000000  0.5831165700000001   0.9786281200000000  0.7737173700000000  0.9162989700000000   0.7353101700000000  0.7156235000000000  0.5831165700000001   0.5438475899999999  0.7880805000000000  0.0650832500000000   0.3625718300000000  0.6627007899999999  0.9593102200000000   0.9932447100000000  0.5473206900000001  0.8025068600000000   0.2016688400000000  0.0378273700000000  0.1385027200000000   0.5302174800000000  0.4745458500000000  0.8479588600000000   0.7466786000000001  0.5048898100000000  0.7091920199999999   0.7015524000000000  0.1393113800000000  0.9334669500000000   0.2466786000000000  0.9951101900000000  0.7091920199999999   0.2533214000000000  0.4951101900000000  0.2091920200000000   0.5067552900000001  0.0473206900000000  0.3025068600000000   0.4697825200000000  0.5254541500000001  0.3479588600000000   0.7983311600000000  0.9621726300000000  0.6385027200000000   0.3766607500000000  0.1744389300000000  0.0490439500000000   0.7016688400000000  0.4621726300000000  0.1385027200000000   0.4932447100000000  0.9526793099999999  0.8025068600000000   0.8766607500000000  0.3255610700000000  0.0490439500000000   0.2983311600000000  0.5378273700000000  0.6385027200000000   0.1233392500000000  0.6744389300000000  0.5490439499999999   0.0302174800000000  0.0254541500000000  0.8479588600000000   0.9697825200000000  0.9745458500000000  0.3479588600000000   0.6374281700000000  0.3372992100000000  0.4593102200000000   0.2984476000000000  0.8606886200000000  0.4334669500000000   0.2015524000000000  0.3606886200000000  0.9334669500000000   0.0438475900000000  0.7119195000000000  0.0650832500000000   0.4561524100000000  0.2119195000000000  0.5650832500000000   0.0067552900000000  0.4526793100000000  0.3025068600000000   0.6233392500000000  0.8255610700000000  0.5490439499999999   0.7533214000000000  0.0048898100000000  0.2091920200000000   0.1374281700000000  0.1627007900000000  0.4593102200000000   0.7984476000000000  0.6393113800000000  0.4334669500000000   0.8625718300000000  0.8372992100000000  0.9593102200000000   0.9561524100000000  0.2880805000000000  0.5650832500000000vasp-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     1     3     2 0.000 0.000 0.000