# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/20e156b7-c411-42a4-8318-eaa080cc6a3b/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 La2CN3Cl / Cmmm (65) / materials id 567756](https://mdr.nims.go.jp/datasets/b63204a4-fe30-4482-90d3-6b6da7af728a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     5 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>  12</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  36</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  12</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     9.5065095700000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.3178664500000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.9087966700000001 La C N Cl   8   4  12   4Direct   0.7901141899999999  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.8621698200000000  0.0000000000000000   0.2098858100000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.1378301800000000  0.0000000000000000   0.2901141900000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.3621698200000000  0.0000000000000000   0.7098858100000001  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.6378301800000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.3434932200000000  0.0000000000000000  0.0000000000000000   0.6565067800000000  0.0000000000000000  0.0000000000000000   0.3274842900000000  0.1757450900000000  0.5000000000000000   0.6725157100000000  0.8242549100000001  0.5000000000000000   0.6725157100000000  0.1757450900000000  0.5000000000000000   0.3274842900000000  0.8242549100000001  0.5000000000000000   0.8434932200000000  0.5000000000000000  0.0000000000000000   0.1565067800000000  0.5000000000000000  0.0000000000000000   0.8274842900000000  0.6757450899999999  0.5000000000000000   0.1725157100000000  0.3242549100000000  0.5000000000000000   0.1725157100000000  0.6757450899999999  0.5000000000000000   0.8274842900000000  0.3242549100000000  0.5000000000000000   0.5000000000000000  0.3778122700000000  0.0000000000000000   0.5000000000000000  0.6221877300000000  0.0000000000000000   0.0000000000000000  0.8778122700000000  0.0000000000000000   0.0000000000000000  0.1221877300000000  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     2     1     5 0.000 0.000 0.000