# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/11ad964c-c1dd-4055-8631-e831e7993a11/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 K2ZrGe2O7 / C2/c (15) / materials id 16871](https://mdr.nims.go.jp/datasets/cc5c58d9-c099-488a-a73e-f806d0e35130)

## Fulltext

# vasp-settings/KPOINTS-forceAutomatic mesh 0 Gamma      2     2     2  0.000 0.000 0.000 # vasp-settings/PAW\_dataset.txt&#32;   \<rc\>\<c\>  56\</c\>\<c\>O \</c\>\<c\>     16.00000000\</c\>\<c\>      6.00000000\</c\>\<c\>  PAW\_PBE O 08Apr2002                   \</c\>\</rc\>     \<rc\>\<c\>  16\</c\>\<c\>K \</c\>\<c\>     39.09800000\</c\>\<c\>      7.00000000\</c\>\<c\>  PAW\_PBE K\_pv 17Jan2003                \</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\>   8\</c\>\<c\>Zr\</c\>\<c\>     91.22400000\</c\>\<c\>     12.00000000\</c\>\<c\>  PAW\_PBE Zr\_sv 04Jan2005               \</c\>\</rc\> # vasp-settings/INCAR-relax&#32;     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 = 4 # vasp-settings/POSCAR-unitcell&#32;O K Ge Zr    1.0     10.0036616600000006    0.0000000000000000   -0.0147977600000000      0.0000000000000000    5.5792076200000000    0.0000000000000000     -3.3422691499999999    0.0000000000000000   12.5477202800000001  O K Ge Zr   28   8   8   4 Direct    0.1333115700000000  0.0575327200000000  0.4575954600000000    0.1240954100000000  0.5515518699999999  0.3716632900000000    0.1240954100000000  0.4484481300000000  0.8716632900000000    0.8759045900000000  0.4484481300000000  0.6283367100000000    0.0000000000000000  0.1395109400000000  0.2500000000000000    0.0000000000000000  0.8604890600000000  0.7500000000000000    0.6249961300000000  0.1596512900000000  0.6000419000000000    0.8750038700000000  0.6596512900000000  0.8999581000000000    0.8666884300000000  0.0575327200000000  0.0424045400000000    0.1249961300000000  0.3403487100000000  0.1000419000000000    0.8666884300000000  0.9424672800000000  0.5424045399999999    0.1333115700000000  0.9424672800000000  0.9575954600000000    0.3750038700000000  0.8403487100000000  0.3999581000000000    0.8759045900000000  0.5515518699999999  0.1283367100000000    0.6333115700000000  0.5575327200000000  0.4575954600000000    0.6240954100000000  0.0515518700000000  0.3716632900000000    0.6240954100000000  0.9484481299999999  0.8716632900000000    0.3759045900000000  0.9484481299999999  0.6283367100000000    0.5000000000000000  0.6395109400000001  0.2500000000000000    0.5000000000000000  0.3604890600000000  0.7500000000000000    0.1249961300000000  0.6596512900000000  0.6000419000000000    0.3750038700000000  0.1596512900000000  0.8999581000000000    0.3666884300000000  0.5575327200000000  0.0424045400000000    0.6249961300000000  0.8403487100000000  0.1000419000000000    0.3666884300000000  0.4424672800000000  0.5424045399999999    0.6333115700000000  0.4424672800000000  0.9575954600000000    0.8750038700000000  0.3403487100000000  0.3999581000000000    0.3759045900000000  0.0515518700000000  0.1283367100000000    0.6483532000000001  0.7092252500000000  0.6781592300000000    0.8516468000000000  0.2092252500000000  0.8218407700000000    0.3516468000000000  0.2907747500000000  0.3218407700000000    0.1483532000000000  0.7907747500000000  0.1781592300000000    0.1483532000000000  0.2092252500000000  0.6781592300000000    0.3516468000000000  0.7092252500000000  0.8218407700000000    0.8516468000000000  0.7907747500000000  0.3218407700000000    0.6483532000000001  0.2907747500000000  0.1781592300000000    0.9622606700000000  0.2816394600000000  0.1214974500000000    0.9622606700000000  0.7183605399999999  0.6214974500000000    0.0377393300000000  0.7183605399999999  0.8785025500000000    0.0377393300000000  0.2816394600000000  0.3785025500000000    0.4622606700000000  0.7816394600000001  0.1214974500000000    0.4622606700000000  0.2183605400000000  0.6214974500000000    0.5377393300000000  0.2183605400000000  0.8785025500000000    0.5377393300000000  0.7816394600000001  0.3785025500000000    0.2500000000000000  0.2500000000000000  0.0000000000000000    0.7500000000000000  0.2500000000000000  0.5000000000000000    0.7500000000000000  0.7500000000000000  0.0000000000000000    0.2500000000000000  0.7500000000000000  0.5000000000000000# vasp-settings/INCAR-force&#32;     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 = 4 # vasp-settings/KPOINTS-relaxAutomatic mesh 0 Gamma      2     4     2  0.000 0.000 0.000