# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b1a57e87-10d8-4d10-bada-a38fde88afd5/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 Sr2CuClO2 / P3_121 (152) / materials id 561243](https://mdr.nims.go.jp/datasets/c74fec8a-667b-419a-97b2-ccb2c4858294)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     1 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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Sr Cu Cl O   1.0     3.9834495300000001    0.0000000000000000    0.0000000000000000    -1.9917247499999999    3.4497684899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   27.2354110399999989 Sr Cu Cl O   6   3   3   6Direct   0.3329351300000000  0.9993810500000000  0.5769365799999999   0.6664459400000000  0.6670648699999999  0.2436032400000000   0.3335540600000000  0.0006189500000000  0.0897300900000000   0.6670648699999999  0.6664459400000000  0.7563967600000000   0.9993810500000000  0.3329351300000000  0.4230634200000000   0.0006189500000000  0.3335540600000000  0.9102699100000000   0.0000000000000000  0.3328702400000000  0.6666666700000000   0.6671297600000000  0.6671297600000000  0.0000000000000000   0.3328702400000000  0.0000000000000000  0.3333333300000000   0.0000000000000000  0.3339523200000000  0.1666666700000000   0.6660476799999999  0.6660476799999999  0.5000000000000000   0.3339523200000000  0.0000000000000000  0.8333333300000000   0.9996004800000000  0.3327219400000000  0.6008345500000001   0.6672780600000000  0.6668785400000000  0.9341678800000000   0.3327219400000000  0.9996004800000000  0.3991654500000000   0.0003995200000000  0.3331214600000000  0.7324987900000000   0.6668785400000000  0.6672780600000000  0.0658321200000000   0.3331214600000000  0.0003995200000000  0.2675012100000000vasp-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     6     6     1 0.000 0.000 0.000