# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e2626581-f996-4fc2-8532-195bfcfd59a1/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 KErP2S7 / P2_1/c (14) / materials id 554741](https://mdr.nims.go.jp/datasets/e4640d64-e2e8-4135-bae3-0d335fde7f19)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>   8</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  56</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 Er P S   1.0     9.4931981200000006    0.0000000000000000    0.0063187400000000     0.0000000000000000   12.2002615300000006    0.0000000000000000    -0.0208188600000000    0.0000000000000000    8.8433748500000000 K Er P S   4   4   8  28Direct   0.3910726900000000  0.6918631000000000  0.8699525000000000   0.6089273100000000  0.1918631000000000  0.6300475000000000   0.6089273100000000  0.3081369000000000  0.1300475000000000   0.3910726900000000  0.8081369000000000  0.3699525000000000   0.1402275000000000  0.3577853700000000  0.8973349400000000   0.8597725000000001  0.8577853700000000  0.6026650600000000   0.8597725000000001  0.6422146300000000  0.1026650600000000   0.1402275000000000  0.1422146300000000  0.3973349400000000   0.2728151000000000  0.3938215400000000  0.5267422500000001   0.2728151000000000  0.1061784600000000  0.0267422500000000   0.8222409400000000  0.4648669200000000  0.8007787700000000   0.1777590600000000  0.9648669200000000  0.6992212300000000   0.8222409400000000  0.0351330800000000  0.3007787700000000   0.1777590600000000  0.5351330800000000  0.1992212300000000   0.7271849000000000  0.6061784600000000  0.4732577500000000   0.7271849000000000  0.8938215400000000  0.9732577500000000   0.3661364400000000  0.2867949200000000  0.3845387800000000   0.0005737800000000  0.0566623200000000  0.6775758400000000   0.3680819500000000  0.0579534300000000  0.2186740900000000   0.0005737800000000  0.4433376800000000  0.1775758400000000   0.9994262200000000  0.5566623200000000  0.8224241600000000   0.0882742400000000  0.1791974700000000  0.0858772900000000   0.8550679600000000  0.1945847700000000  0.3566763500000000   0.9994262200000000  0.9433376800000000  0.3224241600000000   0.2413810000000000  0.5514777100000000  0.4283094300000000   0.2413810000000000  0.9485222900000000  0.9283094300000000   0.1449320400000000  0.8054152300000000  0.6433236500000000   0.6338635600000000  0.7867949200000000  0.1154612200000000   0.6319180500000000  0.5579534300000000  0.2813259100000000   0.6338635600000000  0.7132050800000000  0.6154612200000000   0.3680819500000000  0.4420465700000000  0.7186740899999999   0.3299243400000000  0.4685516800000000  0.0701700000000000   0.0882742400000000  0.3208025300000000  0.5858772900000000   0.6319180500000000  0.9420465700000000  0.7813259100000001   0.3299243400000000  0.0314483200000000  0.5701700000000001   0.7586189999999999  0.0514777100000000  0.0716905700000000   0.9117257599999999  0.6791974700000001  0.4141227100000000   0.8550679600000000  0.3054152300000000  0.8566763500000000   0.1449320400000000  0.6945847700000001  0.1433236500000000   0.3661364400000000  0.2132050800000000  0.8845387800000000   0.6700756600000000  0.9685516800000000  0.4298300000000000   0.6700756600000000  0.5314483200000000  0.9298300000000000   0.7586189999999999  0.4485222900000000  0.5716905700000000   0.9117257599999999  0.8208025300000000  0.9141227100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2 0.000 0.000 0.000