# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7eaddb07-1827-4a1b-ab61-773de8c74023/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(ClO)2 / P2_1/c (14) / materials id 540645](https://mdr.nims.go.jp/datasets/5ac1c1d9-895c-4c30-9760-4a00a79a3a1c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     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>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Hg Cl O   1.0    10.7399791400000009    0.0000000000000000   -0.0611939500000000     0.0000000000000000    9.4009363599999993    0.0000000000000000    -3.7550722699999999    0.0000000000000000   11.0422767900000007 Hg Cl O  24  16  16Direct   0.5774900300000000  0.3290088700000000  0.4934970100000000   0.4225099700000000  0.8290088700000000  0.0065029900000000   0.4225099700000000  0.6709911300000000  0.5065029900000000   0.5774900300000000  0.1709911300000000  0.9934970100000000   0.5727648200000000  0.4489286000000000  0.7775044700000000   0.4272351800000000  0.9489286000000000  0.7224955300000000   0.4272351800000000  0.5510714000000000  0.2224955300000000   0.5727648200000000  0.0510714000000000  0.2775044700000000   0.6927429899999999  0.5188875600000000  0.0758656700000000   0.3072570100000000  0.0188875600000000  0.4241343300000000   0.3072570100000000  0.4811124400000000  0.9241343300000000   0.6927429899999999  0.9811124400000000  0.5758656700000000   0.7818645000000000  0.6017560399999999  0.6178298099999999   0.2181355000000000  0.1017560400000000  0.8821701900000000   0.2181355000000000  0.3982439600000000  0.3821701900000000   0.7818645000000000  0.8982439600000000  0.1178298100000000   0.8903356700000000  0.6102662900000000  0.3715377000000000   0.1096643300000000  0.1102662900000000  0.1284623000000000   0.1096643300000000  0.3897337100000000  0.6284623000000000   0.8903356700000000  0.8897337100000000  0.8715377000000000   0.9537141800000000  0.3096854900000000  0.8687281800000000   0.0462858200000000  0.8096854900000000  0.6312718200000000   0.0462858200000000  0.6903145100000000  0.1312718200000000   0.9537141800000000  0.1903145100000000  0.3687281800000000   0.8613710800000001  0.5387664200000000  0.8747526700000000   0.1386289200000000  0.0387664200000000  0.6252473300000000   0.1386289200000000  0.4612335800000000  0.1252473300000000   0.8613710800000001  0.9612335800000000  0.3747526700000000   0.8519389600000000  0.2709335100000000  0.6237923400000001   0.1480610400000000  0.7709335100000000  0.8762076599999999   0.1480610400000000  0.7290664900000000  0.3762076600000000   0.8519389600000000  0.2290664900000000  0.1237923400000000   0.6866275900000001  0.3768843300000000  0.3143345000000000   0.3133724100000000  0.8768843300000000  0.1856655000000000   0.3133724100000000  0.6231156700000000  0.6856655000000000   0.6866275900000001  0.1231156700000000  0.8143345000000000   0.6224467200000000  0.7388948500000000  0.3953062000000000   0.3775532800000000  0.2388948500000000  0.1046938000000000   0.3775532800000000  0.2611051500000000  0.6046937999999999   0.6224467200000000  0.7611051500000000  0.8953062000000001   0.9539719100000000  0.6129049600000001  0.5641570000000000   0.0460280900000000  0.1129049600000000  0.9358430000000000   0.0460280900000000  0.3870950400000000  0.4358430000000000   0.9539719100000000  0.8870950399999999  0.0641570000000000   0.8369530500000000  0.6494814500000000  0.1861119700000000   0.1630469500000000  0.1494814500000000  0.3138880300000000   0.1630469500000000  0.3505185500000000  0.8138880300000000   0.8369530500000000  0.8505185500000000  0.6861119700000000   0.5989166299999999  0.5149778800000000  0.6174247600000000   0.4010833700000000  0.0149778800000000  0.8825752400000000   0.4010833700000000  0.4850221200000000  0.3825752400000000   0.5989166299999999  0.9850221200000000  0.1174247600000000   0.5559916800000000  0.3952492300000000  0.9437185600000000   0.4440083200000000  0.8952492300000000  0.5562814400000000   0.4440083200000000  0.6047507700000000  0.0562814400000000   0.5559916800000000  0.1047507700000000  0.4437185600000000vasp-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