# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3130112f-d9f8-4be6-9aea-274987dda596/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 K2Ge(IO3)6 / R-3 (148) / materials id 560685](https://mdr.nims.go.jp/datasets/68e3ca53-e7c3-4500-86d2-85de63ce184d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   3</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  18</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  54</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 K Ge I O   1.0    11.1014763300000006    0.0000000100000000    0.0000000000000000    -5.5507381699999998    9.6141605200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1779897100000003 K Ge I O   6   3  18  54Direct   0.0000000000000000  0.0000000000000000  0.3268041500000000   0.0000000000000000  0.0000000000000000  0.6731958499999999   0.6666666700000000  0.3333333300000000  0.6601374799999999   0.6666666700000000  0.3333333300000000  0.0065291800000000   0.3333333300000000  0.6666666700000000  0.9934708200000000   0.3333333300000000  0.6666666700000000  0.3398625200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0716776200000000  0.3538266400000000  0.5579031800000001   0.6461733599999999  0.7178509700000000  0.5579031800000001   0.9283223800000000  0.6461733599999999  0.4420968200000000   0.2821490300000000  0.9283223800000000  0.5579031800000001   0.3538266400000000  0.2821490300000000  0.4420968200000000   0.7178509700000000  0.0716776200000000  0.4420968200000000   0.7383442800000000  0.6871599800000000  0.8912365200000000   0.3128400200000000  0.0511843100000000  0.8912365200000000   0.5949890500000000  0.9795066900000000  0.7754301500000000   0.9488156900000000  0.2616557200000000  0.8912365200000000   0.0204933100000000  0.6154823600000000  0.7754301500000000   0.3845176400000000  0.4050109500000000  0.7754301500000000   0.4050109500000000  0.0204933100000000  0.2245698500000000   0.9795066900000000  0.3845176400000000  0.2245698500000000   0.2616557200000000  0.3128400200000000  0.1087634800000000   0.6154823600000000  0.5949890500000000  0.2245698500000000   0.6871599800000000  0.9488156900000000  0.1087634800000000   0.0511843100000000  0.7383442800000000  0.1087634800000000   0.2549937100000000  0.5106687000000000  0.5622044600000000   0.8093660700000000  0.0933028500000000  0.2999870200000000   0.2839367800000000  0.1906339300000000  0.2999870200000000   0.5106687000000000  0.2556749900000000  0.4377955400000000   0.1296056300000000  0.2661850700000000  0.4541464000000000   0.1365794600000000  0.8703943700000000  0.4541464000000000   0.7160632200000000  0.8093660700000000  0.7000129800000000   0.1906339300000000  0.9066971500000000  0.7000129800000000   0.9066971500000000  0.7160632200000000  0.2999870200000000   0.7443250100000001  0.2549937100000000  0.4377955400000000   0.2556749900000000  0.7450062900000001  0.5622044600000000   0.7450062900000001  0.4893313000000000  0.4377955400000000   0.4893313000000000  0.7443250100000001  0.5622044600000000   0.7338149300000000  0.8634205400000000  0.4541464000000000   0.0933028500000000  0.2839367800000000  0.7000129800000000   0.8703943700000000  0.7338149300000000  0.5458536000000000   0.2661850700000000  0.1365794600000000  0.5458536000000000   0.8634205400000000  0.1296056300000000  0.5458536000000000   0.9216603700000000  0.8440020300000000  0.8955377900000000   0.4760327400000000  0.4266361900000000  0.6333203500000000   0.9506034500000000  0.5239672600000000  0.6333203500000000   0.1773353600000000  0.5890083200000000  0.7711288700000000   0.7962722900000000  0.5995184099999999  0.7874797400000000   0.8032461200000001  0.2037277100000000  0.7874797400000000   0.3827298800000000  0.1426994000000000  0.0333463200000000   0.8573006000000000  0.2400304800000000  0.0333463200000000   0.5733638100000000  0.0493965500000000  0.6333203500000000   0.4109916800000000  0.5883270400000000  0.7711288700000000   0.9223416600000000  0.0783396300000000  0.8955377900000000   0.4116729600000000  0.8226646399999999  0.7711288700000000   0.1559979700000000  0.0776583400000000  0.8955377900000000   0.4004815900000000  0.1967538800000000  0.7874797400000000   0.7599695200000001  0.6172701199999999  0.0333463200000000   0.5370610400000000  0.0671482600000000  0.8791869300000000   0.9328517400000000  0.4699127900000000  0.8791869300000000   0.5300872100000000  0.4629389600000000  0.8791869300000000   0.5883270400000000  0.1773353600000000  0.2288711300000000   0.1426994000000000  0.7599695200000001  0.9666536800000000   0.6172701199999999  0.8573006000000000  0.9666536800000000   0.8440020300000000  0.9223416600000000  0.1044622100000000   0.4629389600000000  0.9328517400000000  0.1208130700000000   0.4699127900000000  0.5370610400000000  0.1208130700000000   0.0493965500000000  0.4760327400000000  0.3666796500000000   0.5239672600000000  0.5733638100000000  0.3666796500000000   0.2400304800000000  0.3827298800000000  0.9666536800000000   0.0776583400000000  0.9216603700000000  0.1044622100000000   0.5890083200000000  0.4116729600000000  0.2288711300000000   0.0783396300000000  0.1559979700000000  0.1044622100000000   0.8226646399999999  0.4109916800000000  0.2288711300000000   0.0671482600000000  0.5300872100000000  0.1208130700000000   0.4266361900000000  0.9506034500000000  0.3666796500000000   0.2037277100000000  0.4004815900000000  0.2125202600000000   0.5995184099999999  0.8032461200000001  0.2125202600000000   0.1967538800000000  0.7962722900000000  0.2125202600000000vasp-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     2 0.000 0.000 0.000