# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9a0a74f0-2f15-4c95-b9a7-7036b0c41cef/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 Na2Hg3S4 / Pbca (61) / materials id 505121](https://mdr.nims.go.jp/datasets/fd723aff-2117-4c87-a056-1c82e6c2a199)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  48</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 Na Hg S   1.0     7.2914995400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.9700082200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1377821899999994 Na Hg S   8  12  16Direct   0.4362844400000000  0.6070033699999999  0.6154872100000000   0.9362844400000000  0.8929966300000000  0.3845127900000000   0.0637155600000000  0.3929966300000000  0.1154872100000000   0.5637155600000000  0.1070033700000000  0.8845127900000000   0.5637155600000000  0.3929966300000000  0.3845127900000000   0.0637155600000000  0.1070033700000000  0.6154872100000000   0.9362844400000000  0.6070033699999999  0.8845127900000000   0.4362844400000000  0.8929966300000000  0.1154872100000000   0.2699804100000000  0.3028602800000000  0.7798775900000000   0.7699804100000001  0.1971397200000000  0.2201224100000000   0.2300195900000000  0.6971397200000000  0.2798775900000000   0.7300195899999999  0.8028602800000000  0.7201224100000000   0.7300195899999999  0.6971397200000000  0.2201224100000000   0.2300195900000000  0.8028602800000000  0.7798775900000000   0.7699804100000001  0.3028602800000000  0.7201224100000000   0.2699804100000000  0.1971397200000000  0.2798775900000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7360059400000001  0.4799355300000000  0.6642963500000000   0.2360059400000000  0.0200644700000000  0.3357036500000000   0.7639940600000000  0.5200644700000000  0.1642963500000000   0.2639940600000000  0.9799355300000000  0.8357036500000000   0.2639940600000000  0.5200644700000000  0.3357036500000000   0.7639940600000000  0.9799355300000000  0.6642963500000000   0.2360059400000000  0.4799355300000000  0.8357036500000000   0.7360059400000001  0.0200644700000000  0.1642963500000000   0.5137089699999999  0.7247835100000000  0.9052503800000000   0.0137089700000000  0.7752164900000000  0.0947496200000000   0.9862910300000000  0.2752164900000000  0.4052503800000000   0.4862910300000000  0.2247835100000000  0.5947496200000000   0.4862910300000000  0.2752164900000000  0.0947496200000000   0.9862910300000000  0.2247835100000000  0.9052503800000000   0.0137089700000000  0.7247835100000000  0.5947496200000000   0.5137089699999999  0.7752164900000000  0.4052503800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     1     2 0.000 0.000 0.000