# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/48528590-d333-4381-829f-11afe043e3a7/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 K3SbSe4 / R3c (161) / materials id 8704](https://mdr.nims.go.jp/datasets/286bd4c2-0b7c-4cd6-9cd3-3ced18c92980)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   6</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 275.021500     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 Se Sb   1.0    11.5215643199999995    0.0000000000000000    0.0000000000000000    -5.7607821699999997    9.9779673899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.3265063500000007 K Se Sb  18  24   6Direct   0.3268297500000000  0.1313499400000000  0.6726063400000000   0.8045201900000000  0.6731702500000001  0.6726063400000000   0.8686500600000000  0.1954798100000000  0.6726063400000000   0.9934964200000000  0.5288131400000000  0.5059396800000000   0.5353167200000000  0.0065035800000000  0.5059396800000000   0.4711868600000000  0.4646832800000000  0.5059396800000000   0.9934964200000000  0.4646832800000000  0.0059396800000000   0.4711868600000000  0.0065035800000000  0.0059396800000000   0.5353167200000000  0.5288131400000000  0.0059396800000000   0.6601630900000000  0.8621464800000000  0.8392730100000000   0.2019833900000000  0.3398369100000000  0.8392730100000000   0.1378535200000000  0.7980166100000000  0.8392730100000000   0.6601630900000000  0.7980166100000000  0.3392730100000000   0.1378535200000000  0.3398369100000000  0.3392730100000000   0.2019833900000000  0.8621464800000000  0.3392730100000000   0.3268297500000000  0.1954798100000000  0.1726063400000000   0.8686500600000000  0.6731702500000001  0.1726063400000000   0.8045201900000000  0.1313499400000000  0.1726063400000000   0.2333286900000000  0.8035733700000001  0.6031105600000000   0.0000000000000000  0.0000000000000000  0.6858741300000000   0.8999953600000000  0.7630886800000000  0.4364439000000000   0.5702446500000000  0.7666713100000000  0.6031105600000000   0.1964266300000000  0.4297553500000000  0.6031105600000000   0.2369113200000000  0.1369067000000000  0.4364439000000000   0.8630933000000001  0.1000046400000000  0.4364439000000000   0.0000000000000000  0.0000000000000000  0.1858741300000000   0.8999953600000000  0.1369067000000000  0.9364439000000000   0.6666666700000000  0.3333333300000000  0.0192074700000000   0.5666620300000000  0.0964220100000000  0.7697772300000000   0.2369113200000000  0.1000046400000000  0.9364439000000000   0.8630933000000001  0.7630886800000000  0.9364439000000000   0.9035779900000001  0.4702400300000000  0.7697772300000000   0.5297599700000000  0.4333379700000000  0.7697772300000000   0.6666666700000000  0.3333333300000000  0.5192074700000000   0.5666620300000000  0.4702400300000000  0.2697772300000000   0.3333333300000000  0.6666666700000000  0.3525408000000000   0.2333286900000000  0.4297553500000000  0.1031105600000000   0.9035779900000001  0.4333379700000000  0.2697772300000000   0.5297599700000000  0.0964220100000000  0.2697772300000000   0.5702446500000000  0.8035733700000001  0.1031105600000000   0.1964266300000000  0.7666713100000000  0.1031105600000000   0.3333333300000000  0.6666666700000000  0.8525408000000000   0.0000000000000000  0.0000000000000000  0.9984751600000000   0.0000000000000000  0.0000000000000000  0.4984751600000000   0.6666666700000000  0.3333333300000000  0.3318084900000000   0.6666666700000000  0.3333333300000000  0.8318084900000000   0.3333333300000000  0.6666666700000000  0.6651418300000000   0.3333333300000000  0.6666666700000000  0.1651418300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     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     1 0.000 0.000 0.000