# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2aa564a8-4940-4e63-8cbf-2f94e0b1bd41/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 YbRbBr3 / Pnma (62) / materials id 571418](https://mdr.nims.go.jp/datasets/5863d639-0184-408d-a812-07e18d7f4085)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Yb</c><c>    173.04000000</c><c>      8.00000000</c><c>  PAW_PBE Yb_2 06Sep2000                </c></rc>    <rc><c>  16</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  48</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 281.170500     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 = 281.170500     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 Yb Rb Br   1.0     7.8955623099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0334097199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6602529400000003 Yb Rb Br   4   4  12Direct   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5583322700000000  0.7500000000000000  0.4831610300000000   0.4416677300000000  0.2500000000000000  0.5168389700000000   0.9416677300000000  0.2500000000000000  0.9831610300000000   0.0583322700000000  0.7500000000000000  0.0168389700000000   0.2944274700000000  0.9632584700000000  0.2968037300000000   0.0108743400000000  0.2500000000000000  0.4286597600000000   0.9891256600000000  0.7500000000000000  0.5713402400000001   0.5108743400000000  0.2500000000000000  0.0713402400000000   0.7055725300000000  0.0367415300000000  0.7031962700000001   0.2055725300000000  0.0367415300000000  0.7968037299999999   0.4891256600000000  0.7500000000000000  0.9286597599999999   0.7944274700000000  0.5367415300000000  0.2031962700000000   0.7055725300000000  0.4632584700000000  0.7031962700000001   0.2055725300000000  0.4632584700000000  0.7968037299999999   0.2944274700000000  0.5367415300000000  0.2968037300000000   0.7944274700000000  0.9632584700000000  0.2031962700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 281.170500     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     3 0.000 0.000 0.000