# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2ba195dc-6915-48df-a645-fdf6467d98da/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 KZn4(BO3)3 / P2/c (13) / materials id 6652](https://mdr.nims.go.jp/datasets/739bf803-144e-4fdd-b096-41323d552ffd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 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>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  32</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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 Zn   1.0     6.9379253900000002    0.0000000000000000    0.0423827500000000     0.0000000000000000    5.0023919499999998    0.0000000000000000    -0.8046493000000000    0.0000000000000000   12.5254829799999996 B O K Zn   6  18   2   8Direct   0.1846001800000000  0.1454393200000000  0.4507039200000000   0.8153998200000000  0.1454393200000000  0.0492960800000000   0.8153998200000000  0.8545606800000000  0.5492960800000000   0.1846001800000000  0.8545606800000000  0.9507039200000000   0.5000000000000000  0.6509400599999999  0.7500000000000000   0.5000000000000000  0.3490599400000000  0.2500000000000000   0.2592564800000000  0.8877535900000000  0.4327109800000000   0.7407435200000000  0.8877535900000000  0.0672890200000000   0.9676655300000000  0.7612784300000000  0.6100816000000000   0.0323344700000000  0.7612784300000000  0.8899184000000000   0.4095235500000000  0.2114488200000000  0.1661786700000000   0.5904764499999999  0.2114488200000000  0.3338213300000000   0.5904764499999999  0.7885511800000000  0.8338213300000000   0.4095235500000000  0.7885511800000000  0.6661786700000000   0.5000000000000000  0.6259703599999999  0.2500000000000000   0.5000000000000000  0.3740296400000000  0.7500000000000000   0.2735081700000000  0.7082945300000000  0.0343472800000000   0.7264918300000001  0.7082945300000000  0.4656527200000000   0.7264918300000001  0.2917054700000000  0.9656527200000000   0.2735081700000000  0.2917054700000000  0.5343472800000000   0.2592564800000000  0.1122464100000000  0.9327109800000000   0.7407435200000000  0.1122464100000000  0.5672890200000000   0.9676655300000000  0.2387215700000000  0.1100816000000000   0.0323344700000000  0.2387215700000000  0.3899184000000000   0.0000000000000000  0.2022058900000000  0.7500000000000000   0.0000000000000000  0.7977941100000000  0.2500000000000000   0.4869994000000000  0.1474703900000000  0.6229255499999999   0.5130006000000000  0.1474703900000000  0.8770744500000001   0.5130006000000000  0.8525296099999999  0.3770744500000000   0.4869994000000000  0.8525296099999999  0.1229255500000000   0.2097468500000000  0.6603862300000001  0.5586796100000000   0.7902531500000000  0.6603862300000001  0.9413203900000000   0.7902531500000000  0.3396137700000000  0.4413203900000000   0.2097468500000000  0.3396137700000000  0.0586796100000000vasp-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     4     2 0.000 0.000 0.000