# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f5d51bb0-743b-4308-9d44-e80715607aab/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 Hg3As2F12 / P2_1/c (14) / materials id 27292](https://mdr.nims.go.jp/datasets/70c3a728-1957-4d5c-857d-ca8287f5770f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  24</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </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 F As Hg   1.0     5.8030362200000001    0.0000000000000000   -0.0480286100000000     0.0000000000000000    8.5004989299999991    0.0000000000000000    -0.5357230500000000    0.0000000000000000   11.5033624999999997 F As Hg  24   4   6Direct   0.4441487700000000  0.0268485400000000  0.6224900099999999   0.5558512300000000  0.5268485400000000  0.8775099900000000   0.5558512300000000  0.9731514600000000  0.3775099900000000   0.4441487700000000  0.4731514600000000  0.1224900100000000   0.5758638800000000  0.7735468000000000  0.7064821200000000   0.4241361200000000  0.2735468000000000  0.7935178800000000   0.4241361200000000  0.2264532000000000  0.2935178800000000   0.5758638800000000  0.7264532000000000  0.2064821200000000   0.2932368900000000  0.9306623100000000  0.8094740800000000   0.7067631100000000  0.4306623100000000  0.6905259200000000   0.1623111800000000  0.8183984300000000  0.2117274600000000   0.8376888200000000  0.3183984300000000  0.2882725400000000   0.8376888200000000  0.1816015700000000  0.7882725400000000   0.1623111800000000  0.6816015700000000  0.7117274600000000   0.3225808200000000  0.7263922899999999  0.0283856600000000   0.6774191800000000  0.2263922900000000  0.4716143400000000   0.6774191800000000  0.2736077100000000  0.9716143400000000   0.3225808200000000  0.7736077100000001  0.5283856600000000   0.0400687000000000  0.5589182800000000  0.1268795000000000   0.9599313000000000  0.0589182800000000  0.3731205000000000   0.9599313000000000  0.4410817200000000  0.8731205000000000   0.0400687000000000  0.9410817200000000  0.6268795000000000   0.2932368900000000  0.5693376900000000  0.3094740800000000   0.7067631100000000  0.0693376900000000  0.1905259200000000   0.3021977100000000  0.8516255699999999  0.6695985600000001   0.6978022900000000  0.3516255700000000  0.8304014399999999   0.6978022900000000  0.1483744300000000  0.3304014400000000   0.3021977100000000  0.6483744300000001  0.1695985600000000   0.2422204400000000  0.2574369200000000  0.5680968700000000   0.7577795600000000  0.7574369200000000  0.9319031300000000   0.7577795600000000  0.7425630800000000  0.4319031300000000   0.2422204400000000  0.2425630800000000  0.0680968700000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     2 0.000 0.000 0.000