# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5b858f2b-267a-4009-9b3c-df92db372c3d/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 LaCN2Cl / P2_1/m (11) / materials id 567373](https://mdr.nims.go.jp/datasets/1ced2614-4509-47e4-ae9a-d92992396967)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     5     3 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>  48</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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 N Cl   1.0     5.3088205799999999    0.0000000000000000   -0.0108826100000000     0.0000000000000000    3.9846891900000001    0.0000000000000000    -1.3708141199999999    0.0000000000000000    7.3370679799999996 La C N Cl   2   2   4   2Direct   0.1764835500000000  0.2500000000000000  0.7372673300000000   0.8235164500000001  0.7500000000000000  0.2627326700000000   0.3473931300000000  0.2500000000000000  0.3585576000000000   0.6526068700000001  0.7500000000000000  0.6414424000000001   0.4290712900000000  0.7500000000000000  0.6597010900000000   0.8793491500000000  0.7500000000000000  0.6191788700000000   0.1206508500000000  0.2500000000000000  0.3808211300000000   0.5709287100000000  0.2500000000000000  0.3402989100000000   0.7442313600000000  0.2500000000000000  0.9557344400000000   0.2557686400000000  0.7500000000000000  0.0442655600000000vasp-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     4     5     3 0.000 0.000 0.000