# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dd68d013-4583-4e27-bd76-da586977508c/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 Zn2Hg2H2Se2O11 / Pbcm (57) / materials id 759925](https://mdr.nims.go.jp/datasets/df6d1bbc-3a10-444c-a13d-b4702ea1387a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  44</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Zn Hg H Se O   1.0     6.1707694799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.4943358100000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.3778727199999992 Zn Hg H Se O   8   8   8   8  44Direct   0.0280064600000000  0.6710601000000000  0.1291029000000000   0.0280064600000000  0.6710601000000000  0.3708971000000000   0.0280064600000000  0.8289399000000000  0.6291029000000000   0.0280064600000000  0.8289399000000000  0.8708971000000000   0.9719935400000000  0.1710601000000000  0.1291029000000000   0.9719935400000000  0.1710601000000000  0.3708971000000000   0.9719935400000000  0.3289399000000000  0.8708971000000000   0.9719935400000000  0.3289399000000000  0.6291029000000000   0.2050281500000000  0.9218374800000000  0.2500000000000000   0.2050281500000000  0.5781625200000000  0.7500000000000000   0.4706948600000000  0.1715743700000000  0.2500000000000000   0.4706948600000000  0.3284256300000000  0.7500000000000000   0.5293051400000000  0.6715743700000000  0.2500000000000000   0.5293051400000000  0.8284256300000000  0.7500000000000000   0.7949718500000000  0.0781625200000000  0.7500000000000000   0.7949718500000000  0.4218374800000000  0.2500000000000000   0.2974999100000000  0.8076289300000000  0.0311697300000000   0.2974999100000000  0.8076289300000000  0.4688302700000000   0.2974999100000000  0.6923710700000000  0.5311697300000000   0.2974999100000000  0.6923710700000000  0.9688302700000000   0.7025000900000000  0.1923710700000000  0.5311697300000000   0.7025000900000000  0.3076289300000000  0.0311697300000000   0.7025000900000000  0.3076289300000000  0.4688302700000000   0.7025000900000000  0.1923710700000000  0.9688302700000000   0.2755405500000000  0.4119938600000000  0.0755145900000000   0.2755405500000000  0.0880061400000000  0.9244854100000000   0.2755405500000000  0.0880061400000000  0.5755145900000000   0.2755405500000000  0.4119938600000000  0.4244854100000000   0.7244594500000000  0.9119938600000000  0.4244854100000000   0.7244594500000000  0.9119938600000000  0.0755145900000000   0.7244594500000000  0.5880061400000001  0.5755145900000000   0.7244594500000000  0.5880061400000001  0.9244854100000000   0.0987592300000000  0.3343815700000000  0.1425506100000000   0.0987592300000000  0.3343815700000000  0.3574493900000000   0.0987592300000000  0.1656184300000000  0.6425506100000000   0.0987592300000000  0.1656184300000000  0.8574493900000000   0.1616760300000000  0.1028725900000000  0.2500000000000000   0.1616760300000000  0.3971274100000000  0.7500000000000000   0.1922648100000000  0.7500000000000000  0.0000000000000000   0.1922648100000000  0.7500000000000000  0.5000000000000000   0.2205365300000000  0.0963629900000000  0.0460840400000000   0.2205365300000000  0.0963629900000000  0.4539159600000000   0.2205365300000000  0.4036370100000000  0.5460840400000000   0.2205365300000000  0.4036370100000000  0.9539159600000000   0.2194970200000000  0.7365393900000000  0.2500000000000000   0.2194970200000000  0.7634606100000000  0.7500000000000000   0.2633711600000000  0.5486412800000000  0.1174466100000000   0.2633711600000000  0.5486412800000000  0.3825533900000000   0.2633711600000000  0.9513587200000000  0.6174466100000000   0.2633711600000000  0.9513587200000000  0.8825533900000000   0.4772065600000000  0.6365311000000000  0.6015154100000000   0.4772065600000000  0.8634689000000000  0.1015154100000000   0.4772065600000000  0.6365311000000000  0.8984845900000000   0.4772065600000000  0.8634689000000000  0.3984845900000000   0.5227934400000001  0.1365311000000000  0.6015154100000000   0.5227934400000001  0.3634689000000000  0.1015154100000000   0.5227934400000001  0.3634689000000000  0.3984845900000000   0.5227934400000001  0.1365311000000000  0.8984845900000000   0.7366288400000001  0.0486412800000000  0.1174466100000000   0.7366288400000001  0.0486412800000000  0.3825533900000000   0.7366288400000001  0.4513587200000000  0.6174466100000000   0.7366288400000001  0.4513587200000000  0.8825533900000000   0.7805029800000001  0.2365393900000000  0.2500000000000000   0.7805029800000001  0.2634606100000000  0.7500000000000000   0.7794634700000000  0.5963629900000000  0.4539159600000000   0.7794634700000000  0.9036370100000000  0.5460840400000000   0.7794634700000000  0.5963629900000000  0.0460840400000000   0.7794634700000000  0.9036370100000000  0.9539159600000000   0.8077351900000000  0.2500000000000000  0.5000000000000000   0.8077351900000000  0.2500000000000000  0.0000000000000000   0.8383239700000000  0.6028725900000000  0.2500000000000000   0.8383239700000000  0.8971274100000000  0.7500000000000000   0.9012407700000000  0.8343815700000000  0.1425506100000000   0.9012407700000000  0.8343815700000000  0.3574493900000000   0.9012407700000000  0.6656184300000000  0.6425506100000000   0.9012407700000000  0.6656184300000000  0.8574493900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     2     1 0.000 0.000 0.000