# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0e8c7aa9-d34e-45e2-b696-71aa605c56f7/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 Mg(AlCl4)2 / C2/c (15) / materials id 542463](https://mdr.nims.go.jp/datasets/428c0138-3b1b-4495-afa3-5cebd52bdada)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  64</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 = 525.107700     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 Mg Al Cl   1.0    17.1171066699999983    0.0000000000000000   -0.3624547400000000     0.0000000000000000    8.2982839500000001    0.0000000000000000    -7.1607200700000000    0.0000000000000000    9.0803461100000007 Mg Al Cl   4   8  32Direct   0.0000000000000000  0.0038073300000000  0.7500000000000000   0.0000000000000000  0.9961926700000000  0.2500000000000000   0.5000000000000000  0.5038073300000000  0.7500000000000000   0.5000000000000000  0.4961926700000000  0.2500000000000000   0.0835340100000000  0.7565399100000000  0.5322063100000001   0.4164659900000000  0.2565399100000000  0.9677936900000000   0.9164659900000000  0.2434600900000000  0.4677936900000000   0.5835340099999999  0.7434600900000000  0.0322063100000000   0.5835340099999999  0.2565399100000000  0.5322063100000001   0.9164659900000000  0.7565399100000000  0.9677936900000000   0.4164659900000000  0.7434600900000000  0.4677936900000000   0.0835340100000000  0.2434600900000000  0.0322063100000000   0.1515876600000000  0.5378015400000000  0.5507112100000000   0.3484123400000000  0.0378015400000000  0.9492887900000000   0.8484123400000000  0.4621984600000000  0.4492887900000000   0.6515876600000000  0.9621984600000000  0.0507112100000000   0.1539036800000000  0.9669396099999999  0.5185228500000000   0.3460963200000000  0.4669396100000000  0.9814771500000000   0.8460963200000000  0.0330603900000000  0.4814771500000000   0.6539036800000000  0.5330603900000002  0.0185228500000000   0.0859171800000000  0.7797559600000000  0.7217741799999999   0.9140828200000000  0.7797559600000000  0.7782258200000001   0.9140828200000000  0.2202440400000000  0.2782258200000000   0.0859171800000000  0.2202440400000000  0.2217741800000000   0.9312352000000000  0.7839237200000000  0.3207415900000000   0.0687648000000000  0.7839237200000000  0.1792584100000000   0.0687648000000000  0.2160762800000000  0.6792584100000000   0.9312352000000000  0.2160762800000000  0.8207415900000000   0.6515876600000000  0.0378015400000000  0.5507112100000000   0.8484123400000000  0.5378015400000000  0.9492887900000000   0.3484123400000000  0.9621984600000000  0.4492887900000000   0.1515876600000000  0.4621984600000000  0.0507112100000000   0.6539036800000000  0.4669396100000000  0.5185228500000000   0.8460963200000000  0.9669396099999999  0.9814771500000000   0.3460963200000000  0.5330603900000002  0.4814771500000000   0.1539036800000000  0.0330603900000000  0.0185228500000000   0.5859171800000000  0.2797559600000000  0.7217741799999999   0.4140828200000000  0.2797559600000000  0.7782258200000001   0.4140828200000000  0.7202440400000000  0.2782258200000000   0.5859171800000000  0.7202440400000000  0.2217741800000000   0.4312352000000000  0.2839237200000000  0.3207415900000000   0.5687648000000001  0.2839237200000000  0.1792584100000000   0.5687648000000001  0.7160762800000000  0.6792584100000000   0.4312352000000000  0.7160762800000000  0.8207415900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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