# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ef72329a-17ba-4442-b45b-7b8802b43633/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 K2Zr(BO3)2 / R-3m (166) / materials id 8891](https://mdr.nims.go.jp/datasets/338d0c4e-4529-4969-8f40-df85c9dff1d5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>  24</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>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 Zr   1.0     5.3077158200000003    0.0000000000000000    0.0000000000000000    -2.6538579000000002    4.5966167300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.5177122899999986 B O K Zr   6  18   6   3Direct   0.3333333300000000  0.6666666700000000  0.0700489000000000   0.3333333300000000  0.6666666700000000  0.2632844300000000   0.0000000000000000  0.0000000000000000  0.4033822400000000   0.0000000000000000  0.0000000000000000  0.5966177600000000   0.6666666700000000  0.3333333300000000  0.7367155700000000   0.6666666700000000  0.3333333300000000  0.9299511000000000   0.1829208800000000  0.8170791200000000  0.0704482300000000   0.0325084300000000  0.5162542100000000  0.2628851000000000   0.4837457900000000  0.9674915700000000  0.2628851000000000   0.4837457900000000  0.5162542100000000  0.2628851000000000   0.6341582400000000  0.8170791200000000  0.0704482300000000   0.1829208800000000  0.3658417600000000  0.0704482300000000   0.8495875400000000  0.1504124600000000  0.4037815700000000   0.6991750999999999  0.8495875400000000  0.5962184300000000   0.1504124600000000  0.3008249000000000  0.5962184300000000   0.1504124600000000  0.8495875400000000  0.5962184300000000   0.3008249000000000  0.1504124600000000  0.4037815700000000   0.8495875400000000  0.6991750999999999  0.4037815700000000   0.5162542100000000  0.4837457900000000  0.7371149000000000   0.3658417600000000  0.1829208800000000  0.9295517700000000   0.8170791200000000  0.6341582400000000  0.9295517700000000   0.8170791200000000  0.1829208800000000  0.9295517700000000   0.9674915700000000  0.4837457900000000  0.7371149000000000   0.5162542100000000  0.0325084300000000  0.7371149000000000   0.0000000000000000  0.0000000000000000  0.2106448500000000   0.6666666700000000  0.3333333300000000  0.1226884800000000   0.6666666700000000  0.3333333300000000  0.5439781900000000   0.3333333300000000  0.6666666700000000  0.4560218100000000   0.3333333300000000  0.6666666700000000  0.8773115200000000   0.0000000000000000  0.0000000000000000  0.7893551500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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     4     1 0.000 0.000 0.000