# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ad744c6f-3d4b-41af-8ae9-eb1ccf20fc62/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 Hg2GeO4 / Fddd (70) / materials id 13995](https://mdr.nims.go.jp/datasets/35f2410e-c270-495a-87bb-5f38419f23ad)

## 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>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  32</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 Ge Hg   1.0     6.5716240600000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6961510400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.6239867599999993 O Ge Hg  32   8  16Direct   0.6463011900000000  0.1059479000000000  0.4170815200000000   0.6463011900000000  0.8940521000000000  0.5829184800000000   0.3536988100000000  0.1059479000000000  0.5829184800000000   0.8536988100000000  0.3940521000000000  0.4170815200000000   0.6036988100000000  0.1440521000000000  0.8329184800000000   0.6036988100000000  0.3559479000000000  0.6670815200000000   0.3963011900000000  0.8559479000000000  0.8329184800000000   0.8963011900000000  0.1440521000000000  0.6670815200000000   0.6463011900000000  0.6059479000000000  0.9170815200000000   0.6463011900000000  0.3940521000000000  0.0829184800000000   0.3536988100000000  0.6059479000000000  0.0829184800000000   0.8536988100000000  0.8940521000000000  0.9170815200000000   0.6036988100000000  0.6440521000000000  0.3329184800000000   0.6036988100000000  0.8559479000000000  0.1670815200000000   0.3963011900000000  0.3559479000000000  0.3329184800000000   0.8963011900000000  0.6440521000000000  0.1670815200000000   0.1463011900000000  0.1059479000000000  0.9170815200000000   0.1463011900000000  0.8940521000000000  0.0829184800000000   0.8536988100000000  0.1059479000000000  0.0829184800000000   0.3536988100000000  0.3940521000000000  0.9170815200000000   0.1036988100000000  0.1440521000000000  0.3329184800000000   0.1036988100000000  0.3559479000000000  0.1670815200000000   0.8963011900000000  0.8559479000000000  0.3329184800000000   0.3963011900000000  0.1440521000000000  0.1670815200000000   0.1463011900000000  0.6059479000000000  0.4170815200000000   0.1463011900000000  0.3940521000000000  0.5829184800000000   0.8536988100000000  0.6059479000000000  0.5829184800000000   0.3536988100000000  0.8940521000000000  0.4170815200000000   0.1036988100000000  0.6440521000000000  0.8329184800000000   0.1036988100000000  0.8559479000000000  0.6670815200000000   0.8963011900000000  0.3559479000000000  0.8329184800000000   0.3963011900000000  0.6440521000000000  0.6670815200000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.3201269300000000  0.5000000000000000   0.0000000000000000  0.1798730700000000  0.5000000000000000   0.7500000000000000  0.9298730700000000  0.7500000000000000   0.2500000000000000  0.0701269300000000  0.7500000000000000   0.5000000000000000  0.8201269300000000  0.0000000000000000   0.0000000000000000  0.6798730700000000  0.0000000000000000   0.7500000000000000  0.4298730700000000  0.2500000000000000   0.2500000000000000  0.5701269300000000  0.2500000000000000   0.0000000000000000  0.3201269300000000  0.0000000000000000   0.5000000000000000  0.1798730700000000  0.0000000000000000   0.2500000000000000  0.9298730700000000  0.2500000000000000   0.7500000000000000  0.0701269300000000  0.2500000000000000   0.0000000000000000  0.8201269300000000  0.5000000000000000   0.5000000000000000  0.6798730700000000  0.5000000000000000   0.2500000000000000  0.4298730700000000  0.7500000000000000   0.7500000000000000  0.5701269300000000  0.7500000000000000vasp-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