# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3a6c3e41-23ad-4e44-b146-fb2cbf9bc32b/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 KLi2BO3 / Pnma (62) / materials id 558628](https://mdr.nims.go.jp/datasets/5f07a42d-4213-4a0d-9fda-6945734198fc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</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 = 648.744200     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell K Li B O   1.0     7.9601912199999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.4119595199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4349597799999998 K Li B O   4   8   4  12Direct   0.4935187200000000  0.7500000000000000  0.3966896600000000   0.9935187200000000  0.7500000000000000  0.1033103400000000   0.0064812800000000  0.2500000000000000  0.8966896600000001   0.5064812800000000  0.2500000000000000  0.6033103399999999   0.3596241800000000  0.5397906000000000  0.9666725600000000   0.6403758200000000  0.4602094000000000  0.0333274400000000   0.1403758200000000  0.0397906000000000  0.4666725600000000   0.3596241800000000  0.9602094000000000  0.9666725600000000   0.8596241800000000  0.9602094000000000  0.5333274400000000   0.1403758200000000  0.4602094000000000  0.4666725600000000   0.6403758200000000  0.0397906000000000  0.0333274400000000   0.8596241800000000  0.5397906000000000  0.5333274400000000   0.3471135700000000  0.2500000000000000  0.1729547500000000   0.6528864300000000  0.7500000000000000  0.8270452500000001   0.8471135700000000  0.2500000000000000  0.3270452500000000   0.1528864300000000  0.7500000000000000  0.6729547499999999   0.2911449700000000  0.4403884500000000  0.2458451400000000   0.7911449699999999  0.4403884500000000  0.2541548600000000   0.2088550300000000  0.9403884500000000  0.7458451400000000   0.0368468800000000  0.7500000000000000  0.5082665800000000   0.9631531200000000  0.2500000000000000  0.4917334200000000   0.2911449700000000  0.0596115500000000  0.2458451400000000   0.7088550300000001  0.9403884500000000  0.7541548600000000   0.7088550300000001  0.5596115500000001  0.7541548600000000   0.5368468800000000  0.7500000000000000  0.9917334200000000   0.7911449699999999  0.0596115500000000  0.2541548600000000   0.4631531200000000  0.2500000000000000  0.0082665800000000   0.2088550300000000  0.5596115500000001  0.7458451400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3     3 0.000 0.000 0.000