# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b45bd5d0-d02a-4af0-bd70-39a825c3ac64/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 Hg3(AsO4)2 / P2_1/c (14) / materials id 8975](https://mdr.nims.go.jp/datasets/df7b5294-aca4-48d6-be28-6544572ff6b5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 O As Hg   1.0    10.0728038000000009    0.0000000000000000   -0.0301349800000000     0.0000000000000000   11.7841835800000005    0.0000000000000000    -1.0706902500000000    0.0000000000000000    6.4639654799999997 O As Hg  32   8  12Direct   0.3704815200000000  0.5516890300000000  0.8773295900000000   0.6295184800000000  0.0516890300000000  0.6226704100000000   0.6295184800000000  0.4483109700000000  0.1226704100000000   0.3704815200000000  0.9483109700000000  0.3773295900000000   0.4130518500000000  0.5579787899999999  0.3184092700000000   0.5869481500000000  0.0579787900000000  0.1815907300000000   0.5869481500000000  0.4420212100000000  0.6815907299999999   0.4130518500000000  0.9420212100000001  0.8184092700000000   0.2837031200000000  0.7296461700000000  0.1270517100000000   0.7162968800000000  0.2296461700000000  0.3729482900000000   0.7162968800000000  0.2703538300000000  0.8729482900000000   0.2837031200000000  0.7703538300000000  0.6270517099999999   0.5498072800000000  0.7066537700000000  0.0799809000000000   0.4501927200000000  0.2066537700000000  0.4200191000000000   0.4501927200000000  0.2933462300000000  0.9200191000000000   0.5498072800000000  0.7933462300000000  0.5799809000000000   0.9813194900000000  0.1893265700000000  0.8210852200000001   0.0186805100000000  0.6893265700000000  0.6789147799999999   0.0186805100000000  0.8106734300000000  0.1789147800000000   0.9813194900000000  0.3106734300000000  0.3210852200000000   0.0460257400000000  0.5364884300000000  0.2307079500000000   0.9539742600000000  0.0364884300000000  0.2692920500000000   0.9539742600000000  0.4635115700000000  0.7692920500000000   0.0460257400000000  0.9635115700000000  0.7307079500000000   0.2240612700000000  0.4179255500000000  0.5173669800000000   0.7759387300000000  0.9179255500000000  0.9826330200000000   0.7759387300000000  0.5820744500000000  0.4826330200000000   0.2240612700000000  0.0820744500000000  0.0173669800000000   0.2056762100000000  0.3501461900000000  0.1319185000000000   0.7943237900000000  0.8501461900000000  0.3680815000000000   0.7943237900000000  0.6498538100000000  0.8680815000000000   0.2056762100000000  0.1498538100000000  0.6319185000000000   0.4038531000000000  0.6316472600000000  0.0902871300000000   0.5961468999999999  0.1316472600000000  0.4097128700000000   0.5961468999999999  0.3683527400000000  0.9097128700000000   0.4038531000000000  0.8683527400000000  0.5902871300000000   0.1045843000000000  0.0976885500000000  0.7988275800000000   0.8954157000000000  0.5976885500000000  0.7011724200000000   0.8954157000000000  0.9023114500000000  0.2011724200000000   0.1045843000000000  0.4023114500000000  0.2988275800000000   0.1604602900000000  0.8323943600000000  0.9066683900000000   0.8395397099999999  0.3323943600000000  0.5933316100000000   0.8395397099999999  0.1676056400000000  0.0933316100000000   0.1604602900000000  0.6676056400000000  0.4066683900000000   0.2026188900000000  0.1079973000000000  0.3225704800000000   0.7973811100000000  0.6079973000000001  0.1774295200000000   0.7973811100000000  0.8920027000000000  0.6774295200000000   0.2026188900000000  0.3920027000000000  0.8225704800000000   0.5465611300000000  0.8797546100000000  0.1670562100000000   0.4534388700000000  0.3797546100000000  0.3329437900000000   0.4534388700000000  0.1202453900000000  0.8329437900000000   0.5465611300000000  0.6202453900000000  0.6670562099999999vasp-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     3 0.000 0.000 0.000