# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cc10a61f-153b-42c5-8186-38c625e1806e/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 Rb2Hg3Te4 / Pbcn (60) / materials id 29107](https://mdr.nims.go.jp/datasets/79e86f44-04cb-49f3-9dc7-f25106df7ae2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  64</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  48</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/POSCAR-unitcell Rb Te Hg   1.0    12.1183338400000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3628366300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.0174777000000006 Rb Te Hg   8  16  12Direct   0.1439895000000000  0.6506824000000000  0.0525678900000000   0.8560105000000000  0.6506824000000000  0.4474321100000000   0.6439895000000000  0.8493176000000000  0.9474321100000000   0.3560105000000000  0.8493176000000000  0.5525678900000000   0.8560105000000000  0.3493176000000000  0.9474321100000000   0.1439895000000000  0.3493176000000000  0.5525678900000000   0.3560105000000000  0.1506824000000000  0.0525678900000000   0.6439895000000000  0.1506824000000000  0.4474321100000000   0.0598548200000000  0.1354844900000000  0.1055869900000000   0.9401451800000000  0.1354844900000000  0.3944130100000000   0.5598548200000000  0.3645155100000000  0.8944130100000000   0.4401451800000000  0.3645155100000000  0.6055869899999999   0.8430522499999999  0.6522515400000000  0.1576199700000000   0.1569477500000000  0.6522515400000000  0.3423800300000000   0.3430522500000000  0.8477484600000000  0.8423800299999999   0.6569477500000001  0.8477484600000000  0.6576199700000001   0.1569477500000000  0.3477484600000000  0.8423800299999999   0.8430522499999999  0.3477484600000000  0.6576199700000001   0.6569477500000001  0.1522515400000000  0.1576199700000000   0.3430522500000000  0.1522515400000000  0.3423800300000000   0.5598548200000000  0.6354844900000001  0.3944130100000000   0.4401451800000000  0.6354844900000001  0.1055869900000000   0.0598548200000000  0.8645155099999999  0.6055869899999999   0.9401451800000000  0.8645155099999999  0.8944130100000000   0.5000000000000000  0.3787786600000000  0.2500000000000000   0.0000000000000000  0.1212213400000000  0.7500000000000000   0.5000000000000000  0.6212213400000000  0.7500000000000000   0.0000000000000000  0.8787786600000000  0.2500000000000000   0.1460451000000000  0.3105782700000000  0.2621158700000000   0.8539549000000000  0.3105782700000000  0.2378841300000000   0.6460451000000000  0.1894217300000000  0.7378841300000001   0.3539549000000000  0.1894217300000000  0.7621158700000000   0.8539549000000000  0.6894217300000001  0.7378841300000001   0.1460451000000000  0.6894217300000001  0.7621158700000000   0.3539549000000000  0.8105782699999999  0.2621158700000000   0.6460451000000000  0.8105782699999999  0.2378841300000000vasp-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     2     3     1 0.000 0.000 0.000