# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b517ef90-97a3-46be-b3e1-e033f821aa5c/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 Sr2C(NCl)2 / C2/m (12) / materials id 567655](https://mdr.nims.go.jp/datasets/82947913-d4aa-4985-833b-d496d143f72c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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>  24</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 Sr C N Cl   1.0     9.6064516500000003    0.0000000000000000   -0.0272556700000000     0.0000000000000000    4.2306944099999999    0.0000000000000000    -1.0076989000000001    0.0000000000000000    7.1189983899999998 Sr C N Cl   4   2   4   4Direct   0.1823003000000000  0.5000000000000000  0.2704145400000000   0.3176997000000000  0.0000000000000000  0.7295854600000000   0.6823003000000001  0.0000000000000000  0.2704145400000000   0.8176997000000000  0.5000000000000000  0.7295854600000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.1161865100000000  0.0000000000000000  0.4449954500000000   0.3838134900000000  0.5000000000000000  0.5550045500000000   0.6161865100000000  0.5000000000000000  0.4449954500000000   0.8838134900000000  0.0000000000000000  0.5550045500000000   0.3704818200000000  0.0000000000000000  0.1491919700000000   0.1295181800000000  0.5000000000000000  0.8508080300000000   0.8704818200000000  0.5000000000000000  0.1491919700000000   0.6295181800000000  0.0000000000000000  0.8508080300000000vasp-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     5     3 0.000 0.000 0.000