# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/557e82a7-881c-43e2-93dc-c4cbf9a463f8/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 KH3(SeO3)2 / Pbcn (60) / materials id 706579](https://mdr.nims.go.jp/datasets/3dc7e852-0550-42de-9d18-8d3cfff439db)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 = 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 H Se O   1.0    15.9226693499999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.2551729099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.3450798600000002 K H Se O   4  12   8  24Direct   0.5000000000000000  0.3089673900000000  0.2500000000000000   0.0000000000000000  0.1910326100000000  0.7500000000000000   0.5000000000000000  0.6910326099999999  0.7500000000000000   0.0000000000000000  0.8089673900000001  0.2500000000000000   0.1705062000000000  0.0522454000000000  0.4732775700000000   0.3294938000000000  0.4477546000000000  0.9732775700000000   0.6705061999999999  0.4477546000000000  0.5267224300000000   0.8294938000000001  0.0522454000000000  0.0267224300000000   0.8294938000000001  0.9477546000000000  0.5267224300000000   0.6705061999999999  0.5522454000000000  0.0267224300000000   0.3294938000000000  0.5522454000000000  0.4732775700000000   0.1705062000000000  0.9477546000000000  0.9732775700000000   0.0000000000000000  0.3743321500000000  0.2500000000000000   0.5000000000000000  0.1256678500000000  0.7500000000000000   0.0000000000000000  0.6256678500000000  0.7500000000000000   0.5000000000000000  0.8743321500000000  0.2500000000000000   0.1528482000000000  0.3088719100000000  0.2087892800000000   0.3471518000000000  0.1911280900000000  0.7087892800000000   0.6528482000000000  0.1911280900000000  0.7912107200000000   0.8471518000000000  0.3088719100000000  0.2912107200000000   0.8471518000000000  0.6911280900000000  0.7912107200000000   0.6528482000000000  0.8088719100000000  0.2912107200000000   0.3471518000000000  0.8088719100000000  0.2087892800000000   0.1528482000000000  0.6911280900000000  0.7087892800000000   0.1123143900000000  0.1040463900000000  0.0667743800000000   0.3876856100000000  0.3959536100000000  0.5667743800000000   0.6123143900000000  0.3959536100000000  0.9332256200000000   0.8876856100000000  0.1040463900000000  0.4332256200000000   0.8876856100000000  0.8959536100000000  0.9332256200000000   0.6123143900000000  0.6040463899999999  0.4332256200000000   0.3876856100000000  0.6040463899999999  0.0667743800000000   0.1123143900000000  0.8959536100000000  0.5667743800000000   0.0645433900000000  0.3858993100000000  0.3523576300000000   0.4354566100000000  0.1141006900000000  0.8523576300000000   0.5645433900000000  0.1141006900000000  0.6476423700000000   0.9354566100000000  0.3858993100000000  0.1476423700000000   0.9354566100000000  0.6141006900000000  0.6476423700000000   0.5645433900000000  0.8858993100000000  0.1476423700000000   0.4354566100000000  0.8858993100000000  0.3523576300000000   0.0645433900000000  0.6141006900000000  0.8523576300000000   0.2087118600000000  0.1745858200000000  0.4092710500000000   0.2912881400000000  0.3254141800000000  0.9092710500000000   0.7087118600000000  0.3254141800000000  0.5907289499999999   0.7912881400000000  0.1745858200000000  0.0907289500000000   0.7912881400000000  0.8254141800000000  0.5907289499999999   0.7087118600000000  0.6745858200000000  0.0907289500000000   0.2912881400000000  0.6745858200000000  0.4092710500000000   0.2087118600000000  0.8254141800000000  0.9092710500000000vasp-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     1     3     3 0.000 0.000 0.000