# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7f42f977-c977-4e2d-a73e-16f2e061ba3a/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 Mo6PbCl14 / Pn-3 (201) / materials id 583553](https://mdr.nims.go.jp/datasets/bd785c56-05a8-4015-915c-82d435e356d3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Mo</c><c>     95.94000000</c><c>     12.00000000</c><c>  PAW_PBE Mo_pv 04Feb2005               </c></rc>    <rc><c>   4</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  56</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Mo Pb Cl   1.0    13.0023888799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.0023888799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.0023888799999998 Mo Pb Cl  24   4  56Direct   0.7856268800000000  0.1164988900000000  0.2780650700000000   0.2780650700000000  0.7856268800000000  0.1164988900000000   0.6164988900000000  0.2219349300000000  0.2856268800000000   0.1164988900000000  0.7219349300000000  0.2143731200000000   0.7219349300000000  0.2143731200000000  0.1164988900000000   0.8835011100000000  0.7219349300000000  0.7856268800000000   0.3835011100000000  0.2219349300000000  0.7143731200000000   0.2219349300000000  0.2856268800000000  0.6164988900000000   0.7219349300000000  0.7856268800000000  0.8835011100000000   0.7856268800000000  0.8835011100000000  0.7219349300000000   0.6164988900000000  0.7780650700000000  0.7143731200000000   0.7780650700000000  0.7143731200000000  0.6164988900000000   0.7143731200000000  0.3835011100000000  0.2219349300000000   0.8835011100000000  0.2780650700000000  0.2143731200000000   0.7780650700000000  0.2856268800000000  0.3835011100000000   0.2856268800000000  0.6164988900000000  0.2219349300000000   0.7143731200000000  0.6164988900000000  0.7780650700000000   0.2219349300000000  0.7143731200000000  0.3835011100000000   0.2780650700000000  0.2143731200000000  0.8835011100000000   0.1164988900000000  0.2780650700000000  0.7856268800000000   0.2856268800000000  0.3835011100000000  0.7780650700000000   0.3835011100000000  0.7780650700000000  0.2856268800000000   0.2143731200000000  0.8835011100000000  0.2780650700000000   0.2143731200000000  0.1164988900000000  0.7219349300000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.9406269600000000  0.6809317400000000  0.1629233900000000   0.9356586700000000  0.8153668100000000  0.6307920100000000   0.1846331900000000  0.6307920100000000  0.0643413300000000   0.5643413300000000  0.3153668100000000  0.1307920100000000   0.1809317400000000  0.6629233900000000  0.5593730400000000   0.8370766100000000  0.9406269600000000  0.3190682600000000   0.0643413300000000  0.1846331900000000  0.6307920100000000   0.5593730400000000  0.8190682600000000  0.3370766100000000   0.3190682600000000  0.8370766100000000  0.9406269600000000   0.6846331900000000  0.8692079900000000  0.5643413300000000   0.4406269600000000  0.8190682600000000  0.6629233900000000   0.3153668100000000  0.8692079900000000  0.4356586700000000   0.1166553000000000  0.8833447000000000  0.1166553000000000   0.6307920100000000  0.0643413300000000  0.1846331900000000   0.6166553000000000  0.6166553000000000  0.6166553000000000   0.6846331900000000  0.1307920100000000  0.4356586700000000   0.3692079900000000  0.9356586700000000  0.1846331900000000   0.3370766100000000  0.5593730400000000  0.8190682600000000   0.4406269600000000  0.1809317400000000  0.3370766100000000   0.8833447000000000  0.1166553000000000  0.1166553000000000   0.1307920100000000  0.4356586700000000  0.6846331900000000   0.8190682600000000  0.3370766100000000  0.5593730400000000   0.4356586700000000  0.6846331900000000  0.1307920100000000   0.0593730400000000  0.3190682600000000  0.1629233900000000   0.1809317400000000  0.3370766100000000  0.4406269600000000   0.4356586700000000  0.3153668100000000  0.8692079900000000   0.3692079900000000  0.0643413300000000  0.8153668100000000   0.8190682600000000  0.6629233900000000  0.4406269600000000   0.1166553000000000  0.1166553000000000  0.8833447000000000   0.1629233900000000  0.0593730400000000  0.3190682600000000   0.6809317400000000  0.1629233900000000  0.9406269600000000   0.1846331900000000  0.3692079900000000  0.9356586700000000   0.9406269600000000  0.3190682600000000  0.8370766100000000   0.8153668100000000  0.3692079900000000  0.0643413300000000   0.8833447000000000  0.8833447000000000  0.8833447000000000   0.8692079900000000  0.4356586700000000  0.3153668100000000   0.1307920100000000  0.5643413300000000  0.3153668100000000   0.5593730400000000  0.1809317400000000  0.6629233900000000   0.0643413300000000  0.8153668100000000  0.3692079900000000   0.6629233900000000  0.4406269600000000  0.8190682600000000   0.5643413300000000  0.6846331900000000  0.8692079900000000   0.3153668100000000  0.1307920100000000  0.5643413300000000   0.8692079900000000  0.5643413300000000  0.6846331900000000   0.1629233900000000  0.9406269600000000  0.6809317400000000   0.0593730400000000  0.6809317400000000  0.8370766100000000   0.8370766100000000  0.0593730400000000  0.6809317400000000   0.3370766100000000  0.4406269600000000  0.1809317400000000   0.6166553000000000  0.3833447000000000  0.3833447000000000   0.6809317400000000  0.8370766100000000  0.0593730400000000   0.3190682600000000  0.1629233900000000  0.0593730400000000   0.6307920100000000  0.9356586700000000  0.8153668100000000   0.6629233900000000  0.5593730400000000  0.1809317400000000   0.3833447000000000  0.3833447000000000  0.6166553000000000   0.3833447000000000  0.6166553000000000  0.3833447000000000   0.9356586700000000  0.1846331900000000  0.3692079900000000   0.8153668100000000  0.6307920100000000  0.9356586700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     2 0.000 0.000 0.000