# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e2e1c97f-d413-431d-b22f-bbbb9875433e/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 Cs2P3 / Fmmm (69) / materials id 14652](https://mdr.nims.go.jp/datasets/2d3f88f0-2bbc-4863-bec1-4e5ae63732c3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  32</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 = 331.552000     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 P Cs   1.0     9.3436877900000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8822889499999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.9825157400000002 P Cs  24  16Direct   0.1992565200000000  0.0000000000000000  0.0718562100000000   0.6992565200000000  0.0000000000000000  0.4281437900000000   0.3007434800000000  0.0000000000000000  0.4281437900000000   0.8007434800000000  0.0000000000000000  0.0718562100000000   0.0000000000000000  0.0000000000000000  0.1444291400000000   0.5000000000000000  0.0000000000000000  0.3555708600000000   0.1992565200000000  0.5000000000000000  0.5718562100000000   0.6992565200000000  0.5000000000000000  0.9281437900000000   0.3007434800000000  0.5000000000000000  0.9281437900000000   0.8007434800000000  0.5000000000000000  0.5718562100000000   0.0000000000000000  0.5000000000000000  0.6444291400000000   0.5000000000000000  0.5000000000000000  0.8555708600000000   0.6992565200000000  0.0000000000000000  0.5718562100000000   0.1992565200000000  0.0000000000000000  0.9281437900000000   0.8007434800000000  0.0000000000000000  0.9281437900000000   0.3007434800000000  0.0000000000000000  0.5718562100000000   0.5000000000000000  0.0000000000000000  0.6444291400000000   0.0000000000000000  0.0000000000000000  0.8555708600000000   0.6992565200000000  0.5000000000000000  0.0718562100000000   0.1992565200000000  0.5000000000000000  0.4281437900000000   0.8007434800000000  0.5000000000000000  0.4281437900000000   0.3007434800000000  0.5000000000000000  0.0718562100000000   0.5000000000000000  0.5000000000000000  0.1444291400000000   0.0000000000000000  0.5000000000000000  0.3555708600000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.7823645600000000  0.5000000000000000   0.0000000000000000  0.2176354400000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.2823645600000000  0.0000000000000000   0.0000000000000000  0.7176354400000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.7823645600000000  0.0000000000000000   0.5000000000000000  0.2176354400000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.2823645600000000  0.5000000000000000   0.5000000000000000  0.7176354400000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     2     1 0.000 0.000 0.000