# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7677e893-7e40-493c-834a-2cc0c8a6b3e2/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 GaHg2SbCl4 / Pbcn (60) / materials id 571190](https://mdr.nims.go.jp/datasets/da8440f5-82cc-437a-bbfb-434fa768d72f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 = 367.498300     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 Ga Hg Sb Cl   1.0    11.9739996299999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8571202899999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.8043706399999984 Ga Hg Sb Cl   8  16   8  32Direct   0.8949778200000000  0.5877940100000000  0.3777670600000000   0.8949778200000000  0.4122059900000000  0.8777670600000000   0.6050221800000000  0.0877940100000000  0.3777670600000000   0.6050221800000000  0.9122059900000000  0.8777670600000000   0.1050221800000000  0.4122059900000000  0.6222329400000000   0.3949778200000000  0.9122059900000000  0.6222329400000000   0.3949778200000000  0.0877940100000000  0.1222329400000000   0.1050221800000000  0.5877940100000000  0.1222329400000000   0.2620613000000000  0.8194333300000000  0.3767505200000000   0.0000000000000000  0.0327306900000000  0.2500000000000000   0.7379386999999999  0.1805666700000000  0.6232494800000000   0.7620613000000001  0.6805666699999999  0.6232494800000000   0.2379387000000000  0.6805666699999999  0.8767505200000000   0.2620613000000000  0.1805666700000000  0.8767505200000000   0.7620613000000001  0.3194333300000000  0.1232494800000000   0.5000000000000000  0.4672693100000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5327306900000000  0.2500000000000000   0.0000000000000000  0.9672693100000000  0.7500000000000000   0.2379387000000000  0.3194333300000000  0.3767505200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7379386999999999  0.8194333300000000  0.1232494800000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.3770607400000000  0.4417374100000000  0.8758321099999999   0.8770607400000000  0.9417374100000000  0.6241678900000001   0.8770607400000000  0.0582625900000000  0.1241678900000000   0.3770607400000000  0.5582625900000000  0.3758321100000000   0.1229392600000000  0.0582625900000000  0.3758321100000000   0.1229392600000000  0.9417374100000000  0.8758321099999999   0.6229392600000000  0.4417374100000000  0.6241678900000001   0.6229392600000000  0.5582625900000000  0.1241678900000000   0.9303169700000000  0.3624663500000000  0.3379684400000000   0.2490838800000000  0.0920610200000000  0.0478867200000000   0.1412956500000000  0.7437649900000001  0.2148484900000000   0.1412956500000000  0.2562350100000000  0.7148484900000001   0.0696830300000000  0.3624663500000000  0.1620315600000000   0.7509161200000000  0.9079389800000000  0.9521132800000000   0.9303169700000000  0.6375336500000000  0.8379684400000000   0.6412956500000000  0.2437649900000000  0.2851515100000000   0.5696830300000000  0.1375336500000000  0.8379684400000000   0.5696830300000000  0.8624663500000000  0.3379684400000000   0.7490838799999999  0.4079389800000000  0.9521132800000000   0.8587043500000000  0.7437649900000001  0.2851515100000000   0.7490838799999999  0.5920610200000000  0.4521132800000000   0.4303169700000000  0.8624663500000000  0.1620315600000000   0.2509161200000000  0.5920610200000000  0.0478867200000000   0.7509161200000000  0.0920610200000000  0.4521132800000000   0.0400234200000000  0.3331575400000000  0.9424534500000000   0.9599765800000000  0.6668424600000000  0.0575465500000000   0.4599765800000000  0.8331575400000000  0.9424534500000000   0.5400234200000000  0.1668424600000000  0.0575465500000000   0.9599765800000000  0.3331575400000000  0.5575465500000000   0.4303169700000000  0.1375336500000000  0.6620315600000000   0.2509161200000000  0.4079389800000000  0.5478867199999999   0.0696830300000000  0.6375336500000000  0.6620315600000000   0.5400234200000000  0.8331575400000000  0.5575465500000000   0.3587043500000000  0.7562350100000000  0.7148484900000001   0.0400234200000000  0.6668424600000000  0.4424534500000000   0.2490838800000000  0.9079389800000000  0.5478867199999999   0.4599765800000000  0.1668424600000000  0.4424534500000000   0.6412956500000000  0.7562350100000000  0.7851515099999999   0.8587043500000000  0.2562350100000000  0.7851515099999999   0.3587043500000000  0.2437649900000000  0.2148484900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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