# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b45a2fed-2226-4a2f-b58b-dd4137fa8349/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 K2Ga2B2O7 / P321 (150) / materials id 561525](https://mdr.nims.go.jp/datasets/49bcec36-da1b-4c2f-9327-aed3e38b2ace)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     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>   6</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>   6</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  21</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 Ga B O   1.0     8.6004538299999993    0.0000000000000000    0.0000000000000000    -4.3002269200000001    7.4482115200000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7725515699999992 K Ga B O   6   6   6  21Direct   0.6781903000000000  0.6781903000000000  0.0000000000000000   0.3499576400000000  0.0000000000000000  0.5000000000000000   0.3218097000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.3499576400000000  0.5000000000000000   0.6500423600000000  0.6500423600000000  0.5000000000000000   0.0000000000000000  0.3218097000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.8142385400000001   0.3333333300000000  0.6666666700000000  0.7747253400000000   0.6666666700000000  0.3333333300000000  0.2252746600000000   0.0000000000000000  0.0000000000000000  0.7045720200000001   0.3333333300000000  0.6666666700000000  0.1857614600000000   0.0000000000000000  0.0000000000000000  0.2954279800000000   0.9999545100000000  0.6650871100000000  0.2565818400000000   0.0000454900000000  0.6651326000000000  0.7434181600000001   0.3348674000000000  0.3349128900000000  0.7434181600000001   0.3349128900000000  0.3348674000000000  0.2565818400000000   0.6651326000000000  0.0000454900000000  0.2565818400000000   0.6650871100000000  0.9999545100000000  0.7434181600000001   0.1799766900000000  0.7434172999999999  0.7061312600000000   0.2565827000000000  0.4365594000000000  0.7061312600000000   0.1021755800000000  0.5824046000000001  0.2532629800000000   0.7434172999999999  0.1799766900000000  0.2938687400000000   0.1541000500000000  0.2297853000000000  0.2248800900000000   0.5824046000000001  0.1021755800000000  0.7467370200000000   0.4175954000000000  0.5197709900000000  0.2532629800000000   0.0756852700000000  0.8458999500000000  0.2248800900000000   0.2297853000000000  0.1541000500000000  0.7751199100000000   0.4365594000000000  0.2565827000000000  0.2938687400000000   0.4802290100000000  0.8978244200000000  0.2532629800000000   0.7702147000000000  0.9243147300000000  0.2248800900000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5634406000000001  0.8200233100000001  0.7061312600000000   0.8458999500000000  0.0756852700000000  0.7751199100000000   0.3333333300000000  0.6666666700000000  0.9801174600000000   0.5197709900000000  0.4175954000000000  0.7467370200000000   0.9243147300000000  0.7702147000000000  0.7751199100000000   0.6666666700000000  0.3333333300000000  0.0198825400000000   0.8200233100000001  0.5634406000000001  0.2938687400000000   0.8978244200000000  0.4802290100000000  0.7467370200000000vasp-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     3     3     2 0.000 0.000 0.000