# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cb4b6e02-7b1c-4493-9610-3e7bb9cd8e08/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 K5GaSe4 / Pbca (61) / materials id 29377](https://mdr.nims.go.jp/datasets/1c7d719d-4426-489b-ab49-ca06f17fb468)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 367.498300     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 Ga Se   1.0    12.5846011799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.8190708299999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.6596968499999996 K Ga Se  40   8  32Direct   0.0538461900000000  0.3428770000000000  0.7777162399999999   0.5538461900000000  0.1571230000000000  0.2222837600000000   0.9461538100000000  0.8428770000000000  0.7222837600000001   0.4461538100000000  0.6571230000000000  0.2777162400000000   0.9461538100000000  0.6571230000000000  0.2222837600000000   0.4461538100000000  0.8428770000000000  0.7777162399999999   0.0538461900000000  0.1571230000000000  0.2777162400000000   0.5538461900000000  0.3428770000000000  0.7222837600000001   0.3862224600000000  0.0138108900000000  0.5587655800000000   0.8862224600000000  0.4861891100000000  0.4412344200000000   0.6137775400000001  0.5138108900000000  0.9412344200000000   0.1137775400000000  0.9861891100000000  0.0587655800000000   0.6137775400000001  0.9861891100000000  0.4412344200000000   0.1137775400000000  0.5138108900000000  0.5587655800000000   0.3862224600000000  0.4861891100000000  0.0587655800000000   0.8862224600000000  0.0138108900000000  0.9412344200000000   0.0590710000000000  0.0719366500000000  0.6088261600000000   0.5590710000000000  0.4280633500000000  0.3911738400000000   0.9409290000000000  0.5719366500000000  0.8911738400000000   0.4409290000000000  0.9280633500000000  0.1088261600000000   0.9409290000000000  0.9280633500000000  0.3911738400000000   0.4409290000000000  0.5719366500000000  0.6088261600000000   0.0590710000000000  0.4280633500000000  0.1088261600000000   0.5590710000000000  0.0719366500000000  0.8911738400000000   0.1785448900000000  0.6485886300000000  0.7673270100000000   0.6785448900000000  0.8514113700000000  0.2326729900000000   0.8214551100000000  0.1485886300000000  0.7326729900000000   0.3214551100000000  0.3514113700000000  0.2673270100000000   0.8214551100000000  0.3514113700000000  0.2326729900000000   0.3214551100000000  0.1485886300000000  0.7673270100000000   0.1785448900000000  0.8514113700000000  0.2673270100000000   0.6785448900000000  0.6485886300000000  0.7326729900000000   0.2730386000000000  0.7887465400000000  0.4842825300000000   0.7730386000000000  0.7112534600000000  0.5157174700000000   0.7269614000000000  0.2887465400000000  0.0157174700000000   0.2269614000000000  0.2112534600000000  0.9842825300000000   0.7269614000000000  0.2112534600000000  0.5157174700000000   0.2269614000000000  0.2887465400000000  0.4842825300000000   0.2730386000000000  0.7112534600000000  0.9842825300000000   0.7730386000000000  0.7887465400000000  0.0157174700000000   0.1645852000000000  0.9357990500000000  0.8355900000000001   0.6645852000000000  0.5642009500000000  0.1644100000000000   0.8354148000000000  0.4357990500000000  0.6644099999999999   0.3354148000000000  0.0642009500000000  0.3355900000000000   0.8354148000000000  0.0642009500000000  0.1644100000000000   0.3354148000000000  0.4357990500000000  0.8355900000000001   0.1645852000000000  0.5642009500000000  0.3355900000000000   0.6645852000000000  0.9357990500000000  0.6644099999999999   0.0699223700000000  0.1002892500000000  0.8219728600000000   0.5699223700000000  0.3997107500000000  0.1780271400000000   0.9300776300000000  0.6002892500000000  0.6780271400000000   0.4300776300000000  0.8997107500000000  0.3219728600000000   0.9300776300000000  0.8997107500000000  0.1780271400000000   0.4300776300000000  0.6002892500000000  0.8219728600000000   0.0699223700000000  0.3997107500000000  0.3219728600000000   0.5699223700000000  0.1002892500000000  0.6780271400000000   0.3193684100000000  0.9668852400000000  0.9270919200000000   0.8193684100000000  0.5331147600000000  0.0729080800000000   0.6806315900000000  0.4668852400000000  0.5729080799999999   0.1806315900000000  0.0331147600000000  0.4270919200000000   0.6806315900000000  0.0331147600000000  0.0729080800000000   0.1806315900000000  0.4668852400000000  0.9270919200000000   0.3193684100000000  0.5331147600000000  0.4270919200000000   0.8193684100000000  0.9668852400000000  0.5729080799999999   0.2141944000000000  0.8861947000000000  0.6905509000000001   0.7141944000000000  0.6138053000000000  0.3094491000000000   0.7858056000000000  0.3861947000000000  0.8094491000000000   0.2858056000000000  0.1138053000000000  0.1905509000000000   0.7858056000000000  0.1138053000000000  0.3094491000000000   0.2858056000000000  0.3861947000000000  0.6905509000000001   0.2141944000000000  0.6138053000000000  0.1905509000000000   0.7141944000000000  0.8861947000000000  0.8094491000000000   0.0537113200000000  0.8088586200000000  0.9091107899999999   0.5537113200000000  0.6911413800000000  0.0908892100000000   0.9462886800000000  0.3088586200000000  0.5908892100000001   0.4462886800000000  0.1911413800000000  0.4091107900000000   0.9462886800000000  0.1911413800000000  0.0908892100000000   0.4462886800000000  0.3088586200000000  0.9091107899999999   0.0537113200000000  0.6911413800000000  0.4091107900000000   0.5537113200000000  0.8088586200000000  0.5908892100000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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