# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/90aec3cb-6520-4161-99eb-fa787ad1d276/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 K2Al2B2O7 / P321 (150) / materials id 560217](https://mdr.nims.go.jp/datasets/3dd17050-88b7-45d2-b99b-4002fe2dff7e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  12</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  42</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 Al B O   1.0     8.5972931999999993    0.0000000000000000    0.0000000000000000    -4.2986465899999997    7.4454742999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5259893499999997 K Al B O   6   6   6  21Direct   0.3553899000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.3136650900000000  0.0000000000000000   0.3136650900000000  0.0000000000000000  0.0000000000000000   0.6446101000000000  0.6446101000000000  0.5000000000000000   0.6863349100000000  0.6863349100000000  0.0000000000000000   0.0000000000000000  0.3553899000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7016286800000000   0.6666666700000000  0.3333333300000000  0.2204733200000000   0.3333333300000000  0.6666666700000000  0.7795266800000000   0.0000000000000000  0.0000000000000000  0.2983713200000000   0.3333333300000000  0.6666666700000000  0.1846592400000000   0.6666666700000000  0.3333333300000000  0.8153407600000000   0.3348754800000000  0.3339545300000000  0.2565436100000000   0.3339545300000000  0.3348754800000000  0.7434563900000000   0.0009209600000000  0.6660454700000000  0.7434563900000000   0.9990790400000000  0.6651245200000000  0.2565436100000000   0.6660454700000000  0.0009209600000000  0.2565436100000000   0.6651245200000000  0.9990790400000000  0.7434563900000000   0.7295965799999999  0.1797099700000000  0.2908421500000000   0.2704034200000000  0.4501134000000000  0.7091578500000000   0.1559666500000000  0.2155277500000000  0.2263869400000000   0.4501134000000000  0.2704034200000000  0.2908421500000000   0.2155277500000000  0.1559666500000000  0.7736130600000000   0.8841972300000001  0.4835062100000000  0.7462791900000000   0.4006910200000000  0.5164937900000000  0.2537208100000000   0.3333333300000000  0.6666666700000000  0.9820892800000000   0.1158027700000000  0.5993089800000000  0.2537208100000000   0.8202900300000000  0.5498866000000000  0.2908421500000000   0.1797099700000000  0.7295965799999999  0.7091578500000000   0.4835062100000000  0.8841972300000001  0.2537208100000000   0.9404388900000000  0.7844722500000000  0.7736130600000000   0.5164937900000000  0.4006910200000000  0.7462791900000000   0.0595611100000000  0.8440333500000000  0.2263869400000000   0.7844722500000000  0.9404388900000000  0.2263869400000000   0.5498866000000000  0.8202900300000000  0.7091578500000000   0.6666666700000000  0.3333333300000000  0.0179107200000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8440333500000000  0.0595611100000000  0.7736130600000000   0.5993089800000000  0.1158027700000000  0.7462791900000000vasp-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