# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/47c5bb5c-f896-47ae-b55c-b9f8e875eb1e/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(SeI)2 / C2/m (12) / materials id 571404](https://mdr.nims.go.jp/datasets/1230f70b-3bb7-4341-939c-7c387e6788a4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 303.165200     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 Hg Se I   1.0    19.1322516900000004    0.0000000000000000    0.0201005700000000     0.0000000000000000    9.4927699899999993    0.0000000000000000    -4.7914985999999997    0.0000000000000000    9.9308447700000002 Hg Se I  24  16  16Direct   0.5763431100000000  0.7550985900000000  0.3073962500000000   0.9141603400000000  0.0000000000000000  0.2630433700000000   0.6210629800000000  0.2360865100000000  0.0026080300000000   0.7221335200000000  0.5000000000000000  0.2750805100000000   0.6210629800000000  0.7639134900000000  0.0026080300000000   0.9236568900000000  0.7449014100000000  0.6926037500000000   0.8789370200000000  0.7360865100000000  0.9973919700000000   0.5763431100000000  0.2449014100000000  0.3073962500000000   0.7778664800000000  0.0000000000000000  0.7249194900000000   0.5858396600000000  0.5000000000000000  0.7369566300000000   0.8789370200000000  0.2639134900000000  0.9973919700000000   0.9236568900000000  0.2550985900000000  0.6926037500000000   0.0763431100000000  0.2550985900000000  0.3073962500000000   0.4141603400000000  0.5000000000000000  0.2630433700000000   0.1210629800000000  0.7360865100000000  0.0026080300000000   0.2221335200000000  0.0000000000000000  0.2750805100000000   0.1210629800000000  0.2639134900000000  0.0026080300000000   0.4236568900000000  0.2449014100000000  0.6926037500000000   0.3789370200000000  0.2360865100000000  0.9973919700000000   0.0763431100000000  0.7449014100000000  0.3073962500000000   0.2778664800000000  0.5000000000000000  0.7249194900000000   0.0858396600000000  0.0000000000000000  0.7369566300000000   0.3789370200000000  0.7639134900000000  0.9973919700000000   0.4236568900000000  0.7550985900000000  0.6926037500000000   0.8056277199999999  0.2637726800000000  0.7433617500000000   0.6943722800000001  0.7637726800000000  0.2566382500000000   0.6943722800000001  0.2362273200000000  0.2566382500000000   0.9320044400000000  0.7367189900000000  0.2517109700000000   0.8056277199999999  0.7362273200000000  0.7433617500000000   0.9320044400000000  0.2632810100000000  0.2517109700000000   0.5679955600000000  0.7632810100000000  0.7482890300000000   0.5679955600000000  0.2367189900000000  0.7482890300000000   0.3056277200000000  0.7637726800000000  0.7433617500000000   0.1943722800000000  0.2637726800000000  0.2566382500000000   0.1943722800000000  0.7362273200000000  0.2566382500000000   0.4320044400000000  0.2367189900000000  0.2517109700000000   0.3056277200000000  0.2362273200000000  0.7433617500000000   0.4320044400000000  0.7632810100000000  0.2517109700000000   0.0679955600000000  0.2632810100000000  0.7482890300000000   0.0679955600000000  0.7367189900000000  0.7482890300000000   0.8698772200000000  0.0000000000000000  0.4999710700000000   0.8843296700000000  0.5000000000000000  0.4929219000000000   0.7507047000000000  0.0000000000000000  0.9972792900000000   0.7492953000000000  0.5000000000000000  0.0027207100000000   0.6156703299999999  0.0000000000000000  0.5070781000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6301227800000000  0.5000000000000000  0.5000289300000000   0.3698772200000000  0.5000000000000000  0.4999710700000000   0.3843296700000000  0.0000000000000000  0.4929219000000000   0.2507047000000000  0.5000000000000000  0.9972792900000000   0.2492953000000000  0.0000000000000000  0.0027207100000000   0.1156703300000000  0.5000000000000000  0.5070781000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1301227800000000  0.0000000000000000  0.5000289300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 303.165200     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     1     2     2 0.000 0.000 0.000