# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/57292871-e368-4778-b4fe-3b14907f2006/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 RbHgSbSe3 / P2_1/c (14) / materials id 6300](https://mdr.nims.go.jp/datasets/c9c5d3e0-6e2c-44f1-8728-26c64c20bb0e)

## 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>  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>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 303.165200     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 = 303.165200     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 Rb Sb Hg   1.0     7.7359962400000004    0.0000000000000000   -0.0310625600000000     0.0000000000000000   11.2114775800000004    0.0000000000000000    -2.4681048400000001    0.0000000000000000    8.4570407299999992 Se Rb Sb Hg  12   4   4   4Direct   0.2317744200000000  0.5474201599999999  0.4563421000000000   0.7682255800000000  0.0474201600000000  0.0436579000000000   0.7682255800000000  0.4525798400000000  0.5436579000000000   0.2317744200000000  0.9525798400000000  0.9563421000000000   0.2320530100000000  0.9523096599999999  0.4091935300000000   0.7679469900000000  0.4523096600000000  0.0908064700000000   0.7679469900000000  0.0476903400000000  0.5908064700000000   0.6304669199999999  0.7695693600000000  0.7825632800000000   0.6304669199999999  0.7304306400000000  0.2825632800000000   0.3695330800000000  0.2304306400000000  0.2174367200000000   0.3695330800000000  0.2695693600000000  0.7174367200000000   0.2320530100000000  0.5476903400000002  0.9091935300000000   0.9893146400000000  0.7555339000000000  0.6218291800000000   0.9893146400000000  0.7444661000000000  0.1218291800000000   0.0106853600000000  0.2555339000000000  0.8781708200000000   0.0106853600000000  0.2444661000000000  0.3781708200000000   0.5467224399999999  0.5006299200000000  0.2626319800000000   0.4532775600000000  0.4993700800000000  0.7373680200000000   0.5467224399999999  0.9993700800000000  0.7626319800000000   0.4532775600000000  0.0006299200000000  0.2373680200000000   0.4090424800000000  0.7495447200000001  0.4774877900000000   0.5909575200000000  0.2495447200000000  0.0225122100000000   0.5909575200000000  0.2504552800000000  0.5225122099999999   0.4090424800000000  0.7504552799999999  0.9774877900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 303.165200     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     2     2 0.000 0.000 0.000