# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d7b4d29d-004b-4259-a5ac-5cfc71c80f21/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 CsCuCl3 / P6_122 (178) / materials id 23032](https://mdr.nims.go.jp/datasets/f5b58891-01dc-4cd8-8e30-cfdb53f42952)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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/POSCAR-unitcell Cl Cu Cs   1.0     7.0465860400000002   -0.0000000000000000    0.0000000000000000    -3.5232930300000000    6.1025225499999998    0.0000000000000000    -0.0000000000000000   -0.0000000000000000   17.9000519599999990 Cl Cu Cs  18   6   6Direct   0.8400218400000000  0.6360087999999999  0.9052394100000000   0.7959869600000000  0.1599781600000000  0.5719060800000000   0.3639912000000000  0.2040130400000000  0.2385727400000000   0.6360087999999999  0.7959869600000000  0.7385727399999999   0.2040130400000000  0.3639912000000000  0.0947605900000000   0.1599781600000000  0.3639912000000000  0.4052394100000000   0.2040130400000000  0.8400218400000000  0.0719060800000000   0.3639912000000000  0.1599781600000000  0.9280939200000000   0.8400218400000000  0.2040130400000000  0.2614272600000000   0.1599781600000000  0.7959869600000000  0.7614272600000001   0.6360087999999999  0.8400218400000000  0.4280939200000000   0.7959869600000000  0.6360087999999999  0.5947605899999999   0.2309423100000000  0.1154711500000000  0.5833333300000000   0.1154711500000000  0.8845288500000000  0.4166666700000000   0.1154711500000000  0.2309423100000000  0.7500000000000000   0.8845288500000000  0.7690576900000000  0.2500000000000000   0.8845288500000000  0.1154711500000000  0.9166666700000000   0.7690576900000000  0.8845288500000000  0.0833333300000000   0.0000000000000000  0.0581434800000000  0.3333333300000000   0.0581434800000000  0.0581434800000000  0.1666666700000000   0.9418565200000000  0.0000000000000000  0.5000000000000000   0.0581434800000000  0.0000000000000000  0.0000000000000000   0.9418565200000000  0.9418565200000000  0.6666666700000000   0.0000000000000000  0.9418565200000000  0.8333333300000000   0.7029018100000000  0.3514509000000000  0.0833333300000000   0.3514509000000000  0.6485491000000000  0.9166666700000000   0.3514509000000000  0.7029018100000000  0.2500000000000000   0.6485491000000000  0.2970981900000000  0.7500000000000000   0.6485491000000000  0.3514509000000000  0.4166666700000000   0.2970981900000000  0.6485491000000000  0.5833333300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     1 0.000 0.000 0.000