# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4a9a5a58-7e62-42c9-89a0-95b66307a1ce/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 AlHg2SbCl4 / Pbcn (60) / materials id 568001](https://mdr.nims.go.jp/datasets/002f246d-b438-4b5f-830a-38e43337f1c1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  32</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 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>  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 = 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 Al Hg Sb Cl   1.0    11.9294753000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8501089600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.7659683199999989 Al Hg Sb Cl   8  16   8  32Direct   0.6050242299999999  0.0891041600000000  0.3774097500000000   0.8949757700000001  0.4108958400000000  0.8774097500000000   0.6050242299999999  0.9108958400000000  0.8774097500000000   0.1050242300000000  0.4108958400000000  0.6225902500000000   0.8949757700000001  0.5891041600000000  0.3774097500000000   0.3949757700000000  0.9108958400000000  0.6225902500000000   0.3949757700000000  0.0891041600000000  0.1225902500000000   0.1050242300000000  0.5891041600000000  0.1225902500000000   0.5000000000000000  0.5353187100000000  0.2500000000000000   0.0000000000000000  0.9646812900000000  0.7500000000000000   0.2637000900000000  0.8231341200000000  0.3769176900000000   0.5000000000000000  0.4646812900000000  0.7500000000000000   0.7362999100000001  0.1768658800000000  0.6230823100000000   0.2637000900000000  0.1768658800000000  0.8769176900000000   0.2362999100000000  0.3231341200000000  0.3769176900000000   0.7362999100000001  0.8231341200000000  0.1230823100000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0353187100000000  0.2500000000000000   0.2362999100000000  0.6768658800000000  0.8769176900000000   0.7637000899999999  0.3231341200000000  0.1230823100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7637000899999999  0.6768658800000000  0.6230823100000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1230212600000000  0.9394833900000000  0.8759431200000000   0.8769787400000000  0.9394833900000000  0.6240568799999999   0.6230212600000000  0.5605166100000001  0.1240568800000000   0.3769787400000000  0.5605166100000001  0.3759431200000000   0.6230212600000000  0.4394833900000000  0.6240568799999999   0.8769787400000000  0.0605166100000000  0.1240568800000000   0.1230212600000000  0.0605166100000000  0.3759431200000000   0.3769787400000000  0.4394833900000000  0.8759431200000000   0.4284907400000000  0.1334212300000000  0.6620270300000000   0.9611758500000001  0.3333971100000000  0.5593872000000000   0.8592622500000000  0.7416294700000000  0.2857671800000000   0.4611758500000000  0.8333971099999999  0.9406128000000000   0.5388241499999999  0.1666028900000000  0.0593872000000000   0.5388241499999999  0.8333971099999999  0.5593872000000000   0.9611758500000001  0.6666028900000001  0.0593872000000000   0.8592622500000000  0.2583705300000000  0.7857671800000000   0.1407377500000000  0.7416294700000000  0.2142328200000000   0.7510128899999999  0.5941662800000000  0.4507408000000000   0.1407377500000000  0.2583705300000000  0.7142328200000000   0.2510128900000000  0.9058337200000000  0.5492591999999998   0.2489871100000000  0.5941662800000000  0.0492592000000000   0.9284907400000000  0.6334212299999999  0.8379729700000000   0.5715092600000000  0.1334212300000000  0.8379729700000000   0.7489871100000001  0.0941662800000000  0.4507408000000000   0.7510128899999999  0.4058337200000000  0.9507407999999999   0.0388241500000000  0.3333971100000000  0.9406128000000000   0.6407377500000000  0.7583705300000000  0.7857671800000000   0.9284907400000000  0.3665787700000000  0.3379729700000000   0.2489871100000000  0.4058337200000000  0.5492591999999998   0.7489871100000001  0.9058337200000000  0.9507407999999999   0.0715092600000000  0.6334212299999999  0.6620270300000000   0.4611758500000000  0.1666028900000000  0.4406128000000000   0.4284907400000000  0.8665787700000001  0.1620270300000000   0.3592622500000000  0.2416294700000000  0.2142328200000000   0.6407377500000000  0.2416294700000000  0.2857671800000000   0.0388241500000000  0.6666028900000001  0.4406128000000000   0.3592622500000000  0.7583705300000000  0.7142328200000000   0.2510128900000000  0.0941662800000000  0.0492592000000000   0.0715092600000000  0.3665787700000000  0.1620270300000000   0.5715092600000000  0.8665787700000001  0.3379729700000000vasp-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     1 0.000 0.000 0.000