# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c42bf49e-0040-4699-8cf8-c660060bef44/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 Cs2GaSb2 / Pnma (62) / materials id 29372](https://mdr.nims.go.jp/datasets/183f4701-03ff-46cb-bfd6-161088637ddd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  32</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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 = 367.498300     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 Ga Sb Cs   1.0    17.9780801200000013    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.9988991499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4033109899999996 Ga Sb Cs   8  16  16Direct   0.4223237800000000  0.2500000000000000  0.6086452099999999   0.0776762200000000  0.7500000000000000  0.1086452100000000   0.9223237800000000  0.2500000000000000  0.8913547900000000   0.9214955800000000  0.2500000000000000  0.3600536600000000   0.5785044200000000  0.7500000000000000  0.8600536599999999   0.0785044200000000  0.7500000000000000  0.6399463400000001   0.4214955800000000  0.2500000000000000  0.1399463400000000   0.5776762200000001  0.7500000000000000  0.3913547900000000   0.2810699000000000  0.2500000000000000  0.2025051200000000   0.9864259399999999  0.7500000000000000  0.8732038700000000   0.4864259400000000  0.7500000000000000  0.6267961300000000   0.5135740600000001  0.2500000000000000  0.3732038700000000   0.7817635199999999  0.2500000000000000  0.9545819500000000   0.7182364800000001  0.7500000000000000  0.4545819500000000   0.2182364800000000  0.7500000000000000  0.0454180500000000   0.2817635200000000  0.2500000000000000  0.5454180500000000   0.2189301000000000  0.7500000000000000  0.7025051200000000   0.7189301000000000  0.7500000000000000  0.7974948800000000   0.7810699000000000  0.2500000000000000  0.2974948800000000   0.4960429300000000  0.2500000000000000  0.8751123900000000   0.9960429300000000  0.2500000000000000  0.6248876100000000   0.5039570700000000  0.7500000000000000  0.1248876100000000   0.0135740600000000  0.2500000000000000  0.1267961300000000   0.0039570700000000  0.7500000000000000  0.3751123900000000   0.3650563500000000  0.9464060500000000  0.3693495000000000   0.1349436500000000  0.0535939500000000  0.8693495000000000   0.6349436500000001  0.4464060500000000  0.6306505000000000   0.8650563500000000  0.5535939500000000  0.1306505000000000   0.6349436500000001  0.0535939500000000  0.6306505000000000   0.8650563500000000  0.9464060500000000  0.1306505000000000   0.3650563500000000  0.5535939500000000  0.3693495000000000   0.1349436500000000  0.4464060500000000  0.8693495000000000   0.3706556000000000  0.9659695900000000  0.8777409000000000   0.1293444000000000  0.0340304100000000  0.3777409000000000   0.6293444000000000  0.4659695900000000  0.1222591000000000   0.8706556000000000  0.5340304100000000  0.6222591000000000   0.6293444000000000  0.0340304100000000  0.1222591000000000   0.8706556000000000  0.9659695900000000  0.6222591000000000   0.3706556000000000  0.5340304100000000  0.8777409000000000   0.1293444000000000  0.4659695900000000  0.3777409000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     1     2     2 0.000 0.000 0.000