# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/044f1fe0-7940-4ee0-bbef-06badf5722bc/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 KBO2 / R-3c (167) / materials id 3919](https://mdr.nims.go.jp/datasets/6b6ad468-6155-43de-a209-396c0f9aba8a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</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>    <rc><c>  36</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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 B O K   1.0    12.8051665700000008    0.0000000000000000    0.0000000000000000    -6.4025832800000000   11.0895995500000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3418843799999998 B O K  18  36  18Direct   0.0000000000000000  0.1131620000000000  0.2500000000000000   0.0000000000000000  0.8868380000000000  0.7500000000000000   0.2201713300000000  0.6666666700000000  0.4166666700000000   0.7798286700000000  0.4464953400000000  0.0833333300000000   0.7798286700000000  0.3333333300000000  0.5833333300000000   0.2201713300000000  0.5535046600000000  0.9166666700000000   0.6666666700000000  0.4464953400000000  0.5833333300000000   0.6666666700000000  0.2201713300000000  0.0833333300000000   0.8868380000000000  0.0000000000000000  0.7500000000000000   0.4464953400000000  0.7798286700000000  0.4166666700000000   0.4464953400000000  0.6666666700000000  0.9166666700000000   0.8868380000000000  0.8868380000000000  0.2500000000000000   0.3333333300000000  0.7798286700000000  0.9166666700000000   0.3333333300000000  0.5535046600000000  0.4166666700000000   0.5535046600000000  0.3333333300000000  0.0833333300000000   0.1131620000000000  0.1131620000000000  0.7500000000000000   0.1131620000000000  0.0000000000000000  0.2500000000000000   0.5535046600000000  0.2201713300000000  0.5833333300000000   0.7750135499999999  0.4416802100000000  0.5833333300000000   0.2249864500000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.1083468800000000  0.7500000000000000   0.0000000000000000  0.8916531200000000  0.2500000000000000   0.2249864500000000  0.5583197900000000  0.4166666700000000   0.7750135499999999  0.3333333300000000  0.0833333300000000   0.1168893200000000  0.4502226500000000  0.9166666700000000   0.8831106800000000  0.3333333300000000  0.5833333300000000   0.0000000000000000  0.2164440100000000  0.2500000000000000   0.8831106800000000  0.5497773500000001  0.0833333300000000   0.1168893200000000  0.6666666700000000  0.4166666700000000   0.0000000000000000  0.7835559900000000  0.7500000000000000   0.4416802100000000  0.7750135499999999  0.9166666700000000   0.8916531200000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.4416802100000000  0.0833333300000000   0.6666666700000000  0.2249864500000000  0.5833333300000000   0.8916531200000000  0.8916531200000000  0.7500000000000000   0.4416802100000000  0.6666666700000000  0.4166666700000000   0.7835559900000000  0.7835559900000000  0.2500000000000000   0.5497773500000001  0.6666666700000000  0.9166666700000000   0.6666666700000000  0.5497773500000001  0.5833333300000000   0.5497773500000001  0.8831106800000000  0.4166666700000000   0.7835559900000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.1168893200000000  0.0833333300000000   0.1083468800000000  0.1083468800000000  0.2500000000000000   0.5583197900000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.7750135499999999  0.4166666700000000   0.3333333300000000  0.5583197900000000  0.9166666700000000   0.5583197900000000  0.2249864500000000  0.0833333300000000   0.1083468800000000  0.0000000000000000  0.7500000000000000   0.4502226500000000  0.1168893200000000  0.5833333300000000   0.2164440100000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.8831106800000000  0.9166666700000000   0.2164440100000000  0.2164440100000000  0.7500000000000000   0.4502226500000000  0.3333333300000000  0.0833333300000000   0.3333333300000000  0.4502226500000000  0.4166666700000000   0.0000000000000000  0.5603548000000000  0.7500000000000000   0.8936881300000000  0.6666666700000000  0.4166666700000000   0.1063118700000000  0.7729785400000000  0.0833333300000000   0.0000000000000000  0.4396452000000000  0.2500000000000000   0.1063118700000000  0.3333333300000000  0.5833333300000000   0.8936881300000000  0.2270214600000000  0.9166666700000000   0.6666666700000000  0.8936881300000000  0.0833333300000000   0.5603548000000000  0.0000000000000000  0.7500000000000000   0.7729785400000000  0.1063118700000000  0.4166666700000000   0.6666666700000000  0.7729785400000000  0.5833333300000000   0.7729785400000000  0.6666666700000000  0.9166666700000000   0.5603548000000000  0.5603548000000000  0.2500000000000000   0.3333333300000000  0.2270214600000000  0.4166666700000000   0.2270214600000000  0.3333333300000000  0.0833333300000000   0.4396452000000000  0.4396452000000000  0.7500000000000000   0.3333333300000000  0.1063118700000000  0.9166666700000000   0.4396452000000000  0.0000000000000000  0.2500000000000000   0.2270214600000000  0.8936881300000000  0.5833333300000000vasp-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     3 0.000 0.000 0.000