# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ef8c8101-092e-44d8-add0-9765fdc0f334/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 Cs2Se3 / Cmc2_1 (36) / materials id 7449](https://mdr.nims.go.jp/datasets/91114f1b-4ef2-4ab1-be8f-fedcfe5bfc4c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 = 286.413400     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 = 286.413400     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 Se Cs   1.0     7.7383976600000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.5646670999999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.0064373599999996 Se Cs  12   8Direct   0.2445792200000000  0.1692477000000000  0.3291773700000000   0.7554207800000000  0.8307523000000000  0.8291773700000000   0.7554207800000000  0.1692477000000000  0.3291773700000000   0.2445792200000000  0.8307523000000000  0.8291773700000000   0.5000000000000000  0.2876437500000000  0.0025086300000000   0.5000000000000000  0.7123562500000000  0.5025086300000000   0.7445792200000000  0.6692477000000000  0.3291773700000000   0.2554207800000000  0.3307523000000000  0.8291773700000000   0.2554207800000000  0.6692477000000000  0.3291773700000000   0.7445792200000000  0.3307523000000000  0.8291773700000000   0.0000000000000000  0.7876437500000000  0.0025086300000000   0.0000000000000000  0.2123562500000000  0.5025086300000000   0.5000000000000000  0.9192115400000000  0.1799317100000000   0.5000000000000000  0.0807884600000000  0.6799317100000000   0.5000000000000000  0.4083002900000000  0.4582049200000000   0.5000000000000000  0.5916997100000000  0.9582049200000000   0.0000000000000000  0.4192115400000000  0.1799317100000000   0.0000000000000000  0.5807884600000000  0.6799317100000000   0.0000000000000000  0.9083002900000000  0.4582049200000000   0.0000000000000000  0.0916997100000000  0.9582049200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 286.413400     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     2 0.000 0.000 0.000