# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0b8fbc5a-afb3-4041-b0cd-e4a3a7744391/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 MoCl2 / Cmce (64) / materials id 620029](https://mdr.nims.go.jp/datasets/2cd41513-76a7-4f31-8645-92103dec1fc2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Mo</c><c>     95.94000000</c><c>     12.00000000</c><c>  PAW_PBE Mo_pv 04Feb2005               </c></rc>    <rc><c>  96</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 Cl   1.0    14.6508939799999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2831012099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2817427600000002 Mo Cl  24  48Direct   0.1256268300000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.6472097900000000  0.4319408900000000   0.0000000000000000  0.3527902100000000  0.5680591100000000   0.0000000000000000  0.8527902100000000  0.9319408900000000   0.0000000000000000  0.0680818700000000  0.8527824200000000   0.3743731700000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.4319181300000000  0.3527824200000000   0.0000000000000000  0.9319181300000000  0.1472175800000000   0.0000000000000000  0.1472097900000000  0.0680591100000000   0.6256268300000001  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5680818700000000  0.6472175800000000   0.8743731700000000  0.5000000000000000  0.5000000000000000   0.6256268300000001  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.1472097900000000  0.4319408900000000   0.5000000000000000  0.8527902100000000  0.5680591100000000   0.5000000000000000  0.3527902100000000  0.9319408900000000   0.5000000000000000  0.5680818700000000  0.8527824200000000   0.8743731700000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.9319181300000000  0.3527824200000000   0.5000000000000000  0.4319181300000000  0.1472175800000000   0.5000000000000000  0.6472097900000000  0.0680591100000000   0.1256268300000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0680818700000000  0.6472175800000000   0.3743731700000000  0.0000000000000000  0.5000000000000000   0.6177131900000000  0.4248538200000000  0.7960823100000000   0.8822581800000000  0.7038703300000000  0.5751247800000000   0.8822581800000000  0.7961296700000000  0.0751247800000000   0.0000000000000000  0.6478436500000000  0.8521843800000000   0.3822868100000000  0.4248538200000000  0.7960823100000000   0.1177418200000000  0.7961296700000000  0.0751247800000000   0.6177131900000000  0.5751461800000000  0.2039176900000000   0.2128338000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.3521563500000000  0.1478156200000000   0.7128338000000001  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.1478436500000000  0.6478156200000000   0.1177131900000000  0.4248538200000000  0.7039176899999999   0.1177418200000000  0.2961296700000000  0.4248752200000000   0.1177418200000000  0.7038703300000000  0.5751247800000000   0.8822581800000000  0.2038703300000000  0.9248752200000000   0.8822581800000000  0.2961296700000000  0.4248752200000000   0.1177131900000000  0.5751461800000000  0.2960823100000000   0.3822868100000000  0.5751461800000000  0.2039176900000000   0.7871662000000000  0.5000000000000000  0.0000000000000000   0.1177418200000000  0.2038703300000000  0.9248752200000000   0.2871662000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.8521563500000000  0.3521843800000000   0.8822868100000000  0.5751461800000000  0.2960823100000000   0.8822868100000000  0.4248538200000000  0.7039176899999999   0.1177131900000000  0.9248538200000000  0.7960823100000000   0.3822581800000000  0.2038703300000000  0.5751247800000000   0.3822581800000000  0.2961296700000000  0.0751247800000000   0.5000000000000000  0.1478436500000000  0.8521843800000000   0.8822868100000000  0.9248538200000000  0.7960823100000000   0.6177418200000000  0.2961296700000000  0.0751247800000000   0.1177131900000000  0.0751461800000000  0.2039176900000000   0.7128338000000001  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.8521563500000000  0.1478156200000000   0.2128338000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.6478436500000000  0.6478156200000000   0.6177131900000000  0.9248538200000000  0.7039176899999999   0.6177418200000000  0.7961296700000000  0.4248752200000000   0.6177418200000000  0.2038703300000000  0.5751247800000000   0.3822581800000000  0.7038703300000000  0.9248752200000000   0.3822581800000000  0.7961296700000000  0.4248752200000000   0.6177131900000000  0.0751461800000000  0.2960823100000000   0.8822868100000000  0.0751461800000000  0.2039176900000000   0.2871662000000000  0.0000000000000000  0.0000000000000000   0.6177418200000000  0.7038703300000000  0.9248752200000000   0.7871662000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.3521563500000000  0.3521843800000000   0.3822868100000000  0.0751461800000000  0.2960823100000000   0.3822868100000000  0.9248538200000000  0.7039176899999999vasp-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     1     2     2 0.000 0.000 0.000