# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/441eb0af-d88e-4cf9-a4cd-916f23e120ee/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 AgHg3SbO6 / R-3c (167) / materials id 12362](https://mdr.nims.go.jp/datasets/d750975f-5181-4c59-ad16-38b734a4b80f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>   6</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  18</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 O Ag Sb Hg   1.0     9.6265043400000003    0.0000000000000000    0.0000000000000000    -4.8132521800000001    8.3367973200000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4809902000000008 O Ag Sb Hg  36   6   6  18Direct   0.5278354700000000  0.7725822200000000  0.2623115400000000   0.2447467500000000  0.4721645300000000  0.2623115400000000   0.2274177800000000  0.7552532500000000  0.2623115400000000   0.7725822200000000  0.5278354700000000  0.2376884600000000   0.7552532500000000  0.2274177800000000  0.2376884600000000   0.4721645300000000  0.2447467500000000  0.2376884600000000   0.1388312000000000  0.5607511100000000  0.0710218000000000   0.4219199100000000  0.8611688000000000  0.0710218000000000   0.4392488900000000  0.5780800900000000  0.0710218000000000   0.8940844500000000  0.8054978699999999  0.0956448700000000   0.1945021300000000  0.0885865800000000  0.0956448700000000   0.9114134200000000  0.1059155500000000  0.0956448700000000   0.1945021300000000  0.1059155500000000  0.5956448700000000   0.9114134200000000  0.8054978699999999  0.5956448700000000   0.8940844500000000  0.0885865800000000  0.5956448700000000   0.4392488900000000  0.8611688000000000  0.5710218000000000   0.4219199100000000  0.5607511100000000  0.5710218000000000   0.1388312000000000  0.5780800900000000  0.5710218000000000   0.8054978699999999  0.8940844500000000  0.4043551300000000   0.0885865800000000  0.1945021300000000  0.4043551300000000   0.1059155500000000  0.9114134200000000  0.4043551300000000   0.5607511100000000  0.1388312000000000  0.4289782000000000   0.8611688000000000  0.4219199100000000  0.4289782000000000   0.5780800900000000  0.4392488900000000  0.4289782000000000   0.8611688000000000  0.4392488900000000  0.9289782000000000   0.5780800900000000  0.1388312000000000  0.9289782000000000   0.5607511100000000  0.4219199100000000  0.9289782000000000   0.1059155500000000  0.1945021300000000  0.9043551300000000   0.0885865800000000  0.8940844500000000  0.9043551300000000   0.8054978699999999  0.9114134200000000  0.9043551300000000   0.4721645300000000  0.2274177800000000  0.7376884600000000   0.7552532500000000  0.5278354700000000  0.7376884600000000   0.7725822200000000  0.2447467500000000  0.7376884600000000   0.2274177800000000  0.4721645300000000  0.7623115400000000   0.5278354700000000  0.7552532500000000  0.7623115400000000   0.2447467500000000  0.7725822200000000  0.7623115400000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.9956707800000000  0.0833333300000000   0.3290041100000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.3376625600000000  0.2500000000000000   0.3376625600000000  0.0000000000000000  0.2500000000000000   0.0043292200000000  0.6709958899999999  0.0833333300000000   0.6623374399999999  0.6623374399999999  0.2500000000000000   0.3333333300000000  0.3290041100000000  0.4166666700000000   0.9956707800000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.6709958899999999  0.5833333300000000   0.0043292200000000  0.3333333300000000  0.5833333300000000   0.6709958899999999  0.0043292200000000  0.4166666700000000   0.3290041100000000  0.9956707800000000  0.5833333300000000   0.0000000000000000  0.6623374399999999  0.7500000000000000   0.6623374399999999  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.0043292200000000  0.9166666700000000   0.6709958899999999  0.6666666700000000  0.9166666700000000   0.3376625600000000  0.3376625600000000  0.7500000000000000   0.9956707800000000  0.3290041100000000  0.9166666700000000vasp-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     2     2     2 0.000 0.000 0.000