# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f224f9e4-14cd-4bd2-8c13-d050037842ae/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 KGe2BO6 / P2_12_12_1 (19) / materials id 556463](https://mdr.nims.go.jp/datasets/cf2320b4-601f-40bd-a5ee-bdddc95fdf84)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 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>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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>  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 Ge B O   1.0     4.8204759700000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2274580799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7689185300000005 K Ge B O   4   8   4  24Direct   0.3089021700000000  0.5293908199999999  0.1866688400000000   0.1910978300000000  0.4706091800000000  0.6866688400000001   0.6910978300000000  0.0293908200000000  0.3133311600000000   0.8089021700000000  0.9706091800000000  0.8133311599999999   0.7303381000000000  0.3013500900000000  0.9196210100000000   0.2303381000000000  0.1986499100000000  0.0803789900000000   0.7696619000000000  0.6986499100000000  0.4196210100000000   0.7986140600000000  0.6151794200000000  0.9337832800000000   0.2696619000000000  0.8013500900000000  0.5803789900000000   0.7013859400000000  0.3848205800000000  0.4337832800000000   0.2986140600000000  0.8848205800000000  0.0662167200000000   0.2013859400000000  0.1151794200000000  0.5662167200000000   0.1959157000000000  0.2659082200000000  0.3422358000000000   0.3040843000000000  0.7340917800000000  0.8422358000000000   0.6959157000000000  0.2340917800000000  0.6577642000000000   0.8040843000000000  0.7659082200000000  0.1577642000000000   0.0763284400000000  0.2528856300000000  0.2160130300000000   0.5282322800000000  0.8197457200000000  0.4657880700000000   0.3567570700000000  0.8598284600000000  0.9070214700000000   0.0026497200000000  0.7083102000000000  0.8325552600000000   0.9414178500000000  0.8773601700000000  0.0965345700000000   0.6432429300000000  0.3598284600000000  0.5929785300000000   0.9973502800000000  0.2083102000000000  0.6674447400000000   0.9236715600000001  0.7528856300000000  0.2839869700000000   0.4236715600000000  0.7471143700000000  0.7160130300000001   0.5585821500000000  0.1226398300000000  0.5965345700000000   0.0282322800000000  0.6802542800000000  0.5342119300000000   0.5026497200000000  0.7916898000000000  0.1674447400000000   0.0928434500000000  0.9506769900000001  0.5923163100000000   0.4414178500000000  0.6226398300000000  0.9034654300000000   0.0585821500000000  0.3773601700000000  0.4034654300000000   0.1432429300000000  0.1401715400000000  0.4070214700000000   0.4973502800000000  0.2916898000000000  0.3325552600000000   0.9717677200000000  0.1802542800000000  0.9657880700000000   0.9071565500000001  0.4506769900000000  0.9076836900000000   0.8567570700000000  0.6401715400000000  0.0929785300000000   0.4071565500000000  0.0493230100000000  0.0923163100000000   0.5928434499999999  0.5493230099999999  0.4076836900000000   0.5763284399999999  0.2471143700000000  0.7839869699999999   0.4717677200000000  0.3197457200000000  0.0342119300000000vasp-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     4     2     2 0.000 0.000 0.000