# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4918a391-1773-45b2-a9f0-6b52213634a1/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 RbSmGeSe4 / P2_12_12_1 (19) / materials id 567873](https://mdr.nims.go.jp/datasets/a25edea0-814a-4529-8bc2-1234f2641c1d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  16</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     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 = 403.382200     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 Rb Sm Ge Se   1.0     6.7197814100000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.9873118400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.7435679600000000 Rb Sm Ge Se   4   4   4  16Direct   0.5205713199999999  0.9949703000000000  0.5308045500000000   0.9794286800000001  0.0050297000000000  0.0308045500000000   0.0205713200000000  0.5050297000000000  0.4691954500000000   0.4794286800000000  0.4949703000000000  0.9691954500000000   0.7940209400000000  0.0159660200000000  0.7740858500000000   0.2940209400000000  0.4840339800000000  0.2259141500000000   0.2059790600000000  0.5159660200000000  0.7259141499999999   0.7059790600000000  0.9840339800000000  0.2740858500000000   0.7898863700000001  0.5176913900000000  0.1639762900000000   0.2101136300000000  0.0176913900000000  0.3360237100000000   0.7101136299999999  0.4823086100000000  0.6639762900000000   0.2898863700000000  0.9823086100000000  0.8360237100000000   0.0997726700000000  0.0888401600000000  0.2130663700000000   0.4481058700000000  0.2611290000000000  0.3592049200000000   0.5643432200000000  0.9835654400000000  0.9162207099999999   0.0949516700000000  0.2608330100000000  0.8519620800000001   0.9481058700000000  0.2388710000000000  0.6407950800000000   0.4050483300000000  0.7391669900000000  0.3519620800000000   0.5949516699999999  0.2391669900000000  0.1480379200000000   0.4002273300000000  0.9111598400000001  0.7130663699999999   0.9002273300000000  0.5888401599999999  0.2869336300000000   0.5997726700000000  0.4111598400000000  0.7869336300000001   0.4356567800000000  0.4835654400000000  0.5837792900000001   0.9050483300000000  0.7608330100000000  0.6480379199999999   0.9356567800000000  0.0164345600000000  0.4162207100000000   0.5518941300000000  0.7611289999999999  0.1407950800000000   0.0643432200000000  0.5164345600000000  0.0837792900000000   0.0518941300000000  0.7388710000000001  0.8592049200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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