# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0a477834-55eb-4d36-8d7a-25b8b1f45437/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 K4Ba(GeO3)3 / C2 (5) / materials id 557584](https://mdr.nims.go.jp/datasets/32b1ab67-ff7f-440f-9078-538081cb442e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  72</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 Ba Ge O   1.0     8.3882475700000008    0.0000000000000000   -0.0141607500000000     0.0000000000000000   12.4200889100000005    0.0000000000000000    -0.1170211400000000    0.0000000000000000   11.4136578300000000 K Ba Ge O  16   4  12  36Direct   0.2231622100000000  0.9314464099999999  0.7508343100000000   0.5000000000000000  0.4479277300000000  0.5000000000000000   0.7768377900000000  0.9314464099999999  0.2491656900000000   0.5000000000000000  0.9318639200000000  0.5000000000000000   0.5000000000000000  0.9064636800000000  0.0000000000000000   0.4456916900000000  0.1321512900000000  0.2447438800000000   0.5000000000000000  0.5067681399999999  0.0000000000000000   0.5543083100000000  0.1321512900000000  0.7552561200000000   0.7231622100000000  0.4314464100000000  0.7508343100000000   0.0000000000000000  0.9479277300000000  0.5000000000000000   0.2768377900000000  0.4314464100000000  0.2491656900000000   0.0000000000000000  0.4318639200000000  0.5000000000000000   0.0000000000000000  0.4064636800000000  0.0000000000000000   0.9456916900000000  0.6321512899999999  0.2447438800000000   0.0000000000000000  0.0067681400000000  0.0000000000000000   0.0543083100000000  0.6321512899999999  0.7552561200000000   0.5091483000000000  0.6907513599999999  0.2736016600000000   0.4908517000000000  0.6907513599999999  0.7263983400000000   0.0091483000000000  0.1907513600000000  0.2736016600000000   0.9908517000000000  0.1907513600000000  0.7263983400000000   0.7786910300000001  0.8881687000000000  0.7588952500000000   0.2213089700000000  0.8881687000000000  0.2411047500000000   0.6974584300000000  0.2122301200000000  0.0242166500000000   0.3055603400000000  0.2034221700000000  0.5337188899999998   0.3025415700000000  0.2122301200000000  0.9757833500000000   0.6944396600000000  0.2034221700000000  0.4662811100000000   0.2786910300000000  0.3881687000000000  0.7588952500000000   0.7213089699999999  0.3881687000000000  0.2411047500000000   0.1974584300000000  0.7122301200000001  0.0242166500000000   0.8055603400000000  0.7034221700000001  0.5337188899999998   0.8025415700000000  0.7122301200000001  0.9757833500000000   0.1944396600000000  0.7034221700000001  0.4662811100000000   0.5000000000000000  0.1550033700000000  0.0000000000000000   0.1026202000000000  0.9993376100000000  0.2604685400000000   0.8973797999999999  0.9993376100000000  0.7395314600000000   0.8288092800000000  0.8414511000000000  0.9049346600000000   0.5000000000000000  0.1493073200000000  0.5000000000000000   0.2706341000000000  0.7824507900000000  0.5784527400000000   0.6471029500000001  0.2855834100000000  0.3384280900000000   0.1711907200000000  0.8414511000000000  0.0950653400000000   0.3528970500000000  0.2855834100000000  0.6615719099999999   0.7999761100000000  0.0928794000000000  0.4190906100000000   0.4271462700000000  0.9049896400000000  0.2528617100000000   0.2118730100000000  0.1205405300000000  0.8825213300000000   0.7881269900000000  0.1205405300000000  0.1174786700000000   0.2838640200000000  0.7432804300000000  0.8910283500000000   0.7293659000000000  0.7824507900000000  0.4215472600000000   0.2000238900000000  0.0928794000000000  0.5809093900000000   0.7161359800000000  0.7432804300000000  0.1089716500000000   0.5728537300000001  0.9049896400000000  0.7471382900000000   0.0000000000000000  0.6550033700000000  0.0000000000000000   0.6026202000000001  0.4993376100000000  0.2604685400000000   0.3973798000000000  0.4993376100000000  0.7395314600000000   0.3288092800000000  0.3414511000000000  0.9049346600000000   0.0000000000000000  0.6493073200000000  0.5000000000000000   0.7706341000000000  0.2824507900000000  0.5784527400000000   0.1471029500000000  0.7855834100000000  0.3384280900000000   0.6711907200000000  0.3414511000000000  0.0950653400000000   0.8528970499999999  0.7855834100000000  0.6615719099999999   0.2999761100000000  0.5928793999999999  0.4190906100000000   0.9271462699999999  0.4049896400000000  0.2528617100000000   0.7118730099999999  0.6205405300000000  0.8825213300000000   0.2881269900000000  0.6205405300000000  0.1174786700000000   0.7838640200000000  0.2432804300000000  0.8910283500000000   0.2293659000000000  0.2824507900000000  0.4215472600000000   0.7000238900000000  0.5928793999999999  0.5809093900000000   0.2161359800000000  0.2432804300000000  0.1089716500000000   0.0728537300000000  0.4049896400000000  0.7471382900000000vasp-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