# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5a0b680e-a166-4227-84be-ab3be3dfc25b/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 LuSeO3F / P2_1/c (14) / materials id 555022](https://mdr.nims.go.jp/datasets/dc50b4ac-2b70-4550-9bff-9c65aea62d53)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 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>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </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>    <rc><c>  16</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Lu Se O F   1.0     6.4514466300000004    0.0000000000000000   -0.0225815600000000     0.0000000000000000    6.7333775899999999    0.0000000000000000    -1.0069813400000001    0.0000000000000000    6.8853840599999998 Lu Se O F   4   4  12   4Direct   0.1346021000000000  0.3568236400000000  0.8251909600000000   0.1346021000000000  0.1431763600000000  0.3251909600000000   0.8653979000000001  0.8568236400000000  0.6748090400000000   0.8653979000000001  0.6431763600000000  0.1748090400000000   0.6431817799999999  0.3817908000000000  0.7066980300000000   0.3568182200000000  0.6182092000000000  0.2933019700000000   0.3568182200000000  0.8817908000000000  0.7933019700000000   0.6431817799999999  0.1182092000000000  0.2066980300000000   0.5213734200000000  0.8103097500000001  0.6355917700000000   0.8279041200000000  0.9664037300000000  0.3532517200000000   0.1720958800000000  0.4664037300000000  0.1467482800000000   0.5213734200000000  0.6896902499999999  0.1355917700000000   0.1747646700000000  0.8091603900000000  0.2826038600000000   0.1720958800000000  0.0335962700000000  0.6467482800000000   0.1747646700000000  0.6908396100000000  0.7826038600000000   0.8252353299999999  0.1908396100000000  0.7173961400000000   0.4786265800000000  0.1896902500000000  0.3644082300000000   0.8252353299999999  0.3091603900000000  0.2173961400000000   0.8279041200000000  0.5335962700000000  0.8532517200000000   0.4786265800000000  0.3103097500000000  0.8644082300000000   0.1664577400000000  0.3854720200000000  0.5260714799999999   0.8335422600000000  0.8854720200000000  0.9739285200000000   0.1664577400000000  0.1145279800000000  0.0260714800000000   0.8335422600000000  0.6145279800000000  0.4739285200000000vasp-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     3     3     3 0.000 0.000 0.000