# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/edc54f55-551f-465f-b7e7-36e4f3663ba3/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 Hg4AsI5 / Cmce (64) / materials id 567798](https://mdr.nims.go.jp/datasets/87cf45ed-d3a2-4916-9d11-fd5d34308a8b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  40</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 Hg As I   1.0    11.9290291100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.0248260699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.7962828600000016 Hg As I  32   8  40Direct   0.8337073300000000  0.1018180100000000  0.1719535900000000   0.5000000000000000  0.9402817700000000  0.1694520700000000   0.5000000000000000  0.7678469600000000  0.3289880500000000   0.1662926700000000  0.8981819900000000  0.8280464100000000   0.5000000000000000  0.2678469600000000  0.1710119500000000   0.6662926700000000  0.8981819900000000  0.6719535900000000   0.1662926700000000  0.1018180100000000  0.1719535900000000   0.3337073300000000  0.1018180100000000  0.3280464100000000   0.5000000000000000  0.0597182300000000  0.8305479300000000   0.5000000000000000  0.7321530400000000  0.8289880500000000   0.5000000000000000  0.5597182300000000  0.6694520700000000   0.5000000000000000  0.4402817700000000  0.3305479300000000   0.8337073300000000  0.8981819900000000  0.8280464100000000   0.5000000000000000  0.2321530400000000  0.6710119500000000   0.3337073300000000  0.8981819900000000  0.6719535900000000   0.6662926700000000  0.1018180100000000  0.3280464100000000   0.3337073300000000  0.6018180100000000  0.1719535900000000   0.0000000000000000  0.4402817700000000  0.1694520700000000   0.0000000000000000  0.2678469600000000  0.3289880500000000   0.6662926700000000  0.3981819900000000  0.8280464100000000   0.0000000000000000  0.7678469600000000  0.1710119500000000   0.1662926700000000  0.3981819900000000  0.6719535900000000   0.6662926700000000  0.6018180100000000  0.1719535900000000   0.8337073300000000  0.6018180100000000  0.3280464100000000   0.0000000000000000  0.5597182300000000  0.8305479300000000   0.0000000000000000  0.2321530400000000  0.8289880500000000   0.0000000000000000  0.0597182300000000  0.6694520700000000   0.0000000000000000  0.9402817700000000  0.3305479300000000   0.3337073300000000  0.3981819900000000  0.8280464100000000   0.0000000000000000  0.7321530400000000  0.6710119500000000   0.8337073300000000  0.3981819900000000  0.6719535900000000   0.1662926700000000  0.6018180100000000  0.3280464100000000   0.5000000000000000  0.3966734900000000  0.7495602800000001   0.5000000000000000  0.6033265100000000  0.2504397200000000   0.5000000000000000  0.8966734900000000  0.7504397200000000   0.5000000000000000  0.1033265100000000  0.2495602800000000   0.0000000000000000  0.8966734900000000  0.7495602800000001   0.0000000000000000  0.1033265100000000  0.2504397200000000   0.0000000000000000  0.3966734900000000  0.7504397200000000   0.0000000000000000  0.6033265100000000  0.2495602800000000   0.5000000000000000  0.5668972500000000  0.9188869800000000   0.5000000000000000  0.2758707100000000  0.4208042300000000   0.8284563600000000  0.1093762400000000  0.4203227000000000   0.5000000000000000  0.0668972500000000  0.5811130200000000   0.7500000000000000  0.1433403600000000  0.7500000000000000   0.8284563600000000  0.8906237600000000  0.5796773000000000   0.5000000000000000  0.9331027500000000  0.4188869800000000   0.3284563600000000  0.8906237600000000  0.9203227000000000   0.7500000000000000  0.8566596399999999  0.2500000000000000   0.1715436400000000  0.8906237600000000  0.5796773000000000   0.1715436400000000  0.1093762400000000  0.4203227000000000   0.2500000000000000  0.8566596399999999  0.2500000000000000   0.5000000000000000  0.4331027500000000  0.0811130200000000   0.5000000000000000  0.2241292900000000  0.9208042300000000   0.5000000000000000  0.7241292900000000  0.5791957700000000   0.3284563600000000  0.1093762400000000  0.0796773000000000   0.5000000000000000  0.7758707100000000  0.0791957700000000   0.6715436400000000  0.8906237600000000  0.9203227000000000   0.2500000000000000  0.1433403600000000  0.7500000000000000   0.6715436400000000  0.1093762400000000  0.0796773000000000   0.0000000000000000  0.0668972500000000  0.9188869800000000   0.0000000000000000  0.7758707100000000  0.4208042300000000   0.3284563600000000  0.6093762400000000  0.4203227000000000   0.0000000000000000  0.5668972500000000  0.5811130200000000   0.2500000000000000  0.6433403600000001  0.7500000000000000   0.3284563600000000  0.3906237600000000  0.5796773000000000   0.0000000000000000  0.4331027500000000  0.4188869800000000   0.8284563600000000  0.3906237600000000  0.9203227000000000   0.2500000000000000  0.3566596400000000  0.2500000000000000   0.6715436400000000  0.3906237600000000  0.5796773000000000   0.6715436400000000  0.6093762400000000  0.4203227000000000   0.7500000000000000  0.3566596400000000  0.2500000000000000   0.0000000000000000  0.9331027500000000  0.0811130200000000   0.0000000000000000  0.7241292900000000  0.9208042300000000   0.0000000000000000  0.2241292900000000  0.5791957700000000   0.8284563600000000  0.6093762400000000  0.0796773000000000   0.0000000000000000  0.2758707100000000  0.0791957700000000   0.1715436400000000  0.3906237600000000  0.9203227000000000   0.7500000000000000  0.6433403600000001  0.7500000000000000   0.1715436400000000  0.6093762400000000  0.0796773000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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