# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6f230746-99c8-490c-9090-bdb9d274a6a1/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 Ho2Se3 / Fddd (70) / materials id 9824](https://mdr.nims.go.jp/datasets/0d9947f1-f6ac-45de-a210-0cc70dfefa8e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 275.021500     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 Se Ho   1.0     8.0995112099999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2943457200000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.0066457699999987 Se Ho  48  32Direct   0.0069654600000000  0.2512824000000000  0.4184710400000000   0.5069654600000000  0.2487176000000000  0.5815289600000000   0.9930345400000000  0.2512824000000000  0.5815289600000000   0.4930345400000000  0.2487176000000000  0.4184710400000000   0.2430345400000000  0.9987176000000000  0.8315289600000000   0.7430345400000000  0.0012824000000000  0.6684710400000000   0.2569654600000000  0.9987176000000000  0.6684710400000000   0.7569654600000000  0.0012824000000000  0.8315289600000000   0.7440483500000000  0.0000000000000000  0.5000000000000000   0.7559516500000000  0.5000000000000000  0.5000000000000000   0.5059516500000000  0.2500000000000000  0.7500000000000000   0.4940483500000000  0.7500000000000000  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0.1660035400000000   0.7500000000000000  0.7500000000000000  0.3339964600000000   0.5000000000000000  0.5000000000000000  0.0839964600000000   0.5000000000000000  0.5000000000000000  0.9160035399999999   0.2500000000000000  0.7500000000000000  0.0027062000000000   0.2500000000000000  0.2500000000000000  0.9972938000000000   0.0000000000000000  0.5000000000000000  0.2472938000000000   0.0000000000000000  0.0000000000000000  0.2527062000000000   0.2500000000000000  0.2500000000000000  0.1660035400000000   0.2500000000000000  0.2500000000000000  0.3339964600000000   0.0000000000000000  0.0000000000000000  0.0839964600000000   0.0000000000000000  0.0000000000000000  0.9160035399999999   0.2500000000000000  0.2500000000000000  0.5027062000000000   0.2500000000000000  0.7500000000000000  0.4972938000000000   0.0000000000000000  0.0000000000000000  0.7472938000000000   0.0000000000000000  0.5000000000000000  0.7527062000000000   0.2500000000000000  0.7500000000000000  0.6660035399999999   0.2500000000000000  0.7500000000000000  0.8339964600000001   0.0000000000000000  0.5000000000000000  0.5839964600000001   0.0000000000000000  0.5000000000000000  0.4160035400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     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     1 0.000 0.000 0.000