# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2a6d061b-5567-422d-bc86-333b91935acf/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 KIn(GeO3)2 / C2/c (15) / materials id 8709](https://mdr.nims.go.jp/datasets/dd6834ec-1aac-43ae-ab91-eaa42aa44953)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</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>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </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 O K Ge In   1.0    10.4008681400000000    0.0000000000000000    0.0210667700000000     0.0000000000000000    9.5417772200000002    0.0000000000000000    -1.4782262399999999    0.0000000000000000    5.4513540999999996 O K Ge In  24   4   8   4Direct   0.8507433200000000  0.5155418000000001  0.4735581400000000   0.1492566800000000  0.5155418000000001  0.0264418600000000   0.1492566800000000  0.4844582000000000  0.5264418600000000   0.8507433200000000  0.4844582000000000  0.9735581400000000   0.8468832400000000  0.7560258100000000  0.7814605500000000   0.1531167600000000  0.7560258100000000  0.7185394500000000   0.1531167600000000  0.2439741900000000  0.2185394500000000   0.8468832400000000  0.2439741900000000  0.2814605500000000   0.6092575900000000  0.4286722700000000  0.1291339700000000   0.3907424100000000  0.4286722700000000  0.3708660300000000   0.3907424100000000  0.5713277299999999  0.8708660300000000   0.6092575900000000  0.5713277299999999  0.6291339700000000   0.3507433200000000  0.0155418000000000  0.4735581400000000   0.6492566799999999  0.0155418000000000  0.0264418600000000   0.6492566799999999  0.9844581999999999  0.5264418600000000   0.3507433200000000  0.9844581999999999  0.9735581400000000   0.3468832400000000  0.2560258100000000  0.7814605500000000   0.6531167600000001  0.2560258100000000  0.7185394500000000   0.6531167600000001  0.7439741900000000  0.2185394500000000   0.3468832400000000  0.7439741900000000  0.2814605500000000   0.1092575900000000  0.9286722700000000  0.1291339700000000   0.8907424100000000  0.9286722700000000  0.3708660300000000   0.8907424100000000  0.0713277300000000  0.8708660300000000   0.1092575900000000  0.0713277300000000  0.6291339700000000   0.0000000000000000  0.6884385700000000  0.2500000000000000   0.0000000000000000  0.3115614300000000  0.7500000000000000   0.5000000000000000  0.1884385700000000  0.2500000000000000   0.5000000000000000  0.8115614300000000  0.7500000000000000   0.2158783000000000  0.5896057900000000  0.7945798100000000   0.7841217000000000  0.4103942100000000  0.2054201900000000   0.7841217000000000  0.5896057900000000  0.7054201900000000   0.2158783000000000  0.4103942100000000  0.2945798100000000   0.7158783000000000  0.0896057900000000  0.7945798100000000   0.2841217000000000  0.9103942100000000  0.2054201900000000   0.2841217000000000  0.0896057900000000  0.7054201900000000   0.7158783000000000  0.9103942100000000  0.2945798100000000   0.0000000000000000  0.1034038500000000  0.2500000000000000   0.0000000000000000  0.8965961500000000  0.7500000000000000   0.5000000000000000  0.6034038500000001  0.2500000000000000   0.5000000000000000  0.3965961500000000  0.7500000000000000vasp-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     4 0.000 0.000 0.000