# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e2056599-d955-4d22-b9d5-f38144498c77/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 LaCO3F / P-62m (189) / materials id 638731](https://mdr.nims.go.jp/datasets/14617a45-f2c2-4985-8f4c-09cd99c1cfea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  24</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</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 La C O F   1.0     7.1895392300000003    0.0000000000000000    0.0000000000000000    -3.5947696100000002    6.2263236099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9046243199999999 La C O F   3   3   9   3Direct   0.3272769300000000  0.3272769300000000  0.0000000000000000   0.0000000000000000  0.6727230700000000  0.0000000000000000   0.6727230700000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.4001697300000000  0.5000000000000000   0.4001697300000000  0.0000000000000000  0.5000000000000000   0.5998302700000000  0.5998302700000000  0.5000000000000000   0.3154868800000000  0.0000000000000000  0.7311686600000000   0.6845131200000000  0.6845131200000000  0.2688313400000000   0.0000000000000000  0.3154868800000000  0.7311686600000000   0.0000000000000000  0.5812533100000000  0.5000000000000000   0.3154868800000000  0.0000000000000000  0.2688313400000000   0.0000000000000000  0.3154868800000000  0.2688313400000000   0.6845131200000000  0.6845131200000000  0.7311686600000000   0.4187466900000000  0.4187466900000000  0.5000000000000000   0.5812533100000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.0000000000000000vasp-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     4 0.000 0.000 0.000