# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/77c4338d-ed29-43fb-93a4-a7d997ae9946/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 TmSeO3 / P2_1/c (14) / materials id 768396](https://mdr.nims.go.jp/datasets/3496522b-a2ba-4e4a-b6c1-6c64db05a2ae)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</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 Tm Se O   1.0     5.7986876100000000    0.0000000000000000   -0.0171020200000000     0.0000000000000000   12.1020938999999998    0.0000000000000000    -2.3848609000000001    0.0000000000000000    8.3336125800000005 Tm Se O   8   8  24Direct   0.2609484300000000  0.4380531700000000  0.5818152599999999   0.2609484300000000  0.0619468300000000  0.0818152600000000   0.1356566800000000  0.7562413299999999  0.6578028700000000   0.1356566800000000  0.7437586700000001  0.1578028700000000   0.8643433200000000  0.2562413300000000  0.8421971300000000   0.8643433200000000  0.2437586700000000  0.3421971300000000   0.7390515700000000  0.9380531700000000  0.9181847400000001   0.7390515700000000  0.5619468300000000  0.4181847400000000   0.4551912100000000  0.1555561300000000  0.4814576900000000   0.4551912100000000  0.3444438700000000  0.9814576900000000   0.1242565700000000  0.0187201600000000  0.6737641400000001   0.1242565700000000  0.4812798400000000  0.1737641400000000   0.8757434300000000  0.5187201600000000  0.8262358599999999   0.8757434300000000  0.9812798400000000  0.3262358600000000   0.5448087900000000  0.6555561300000000  0.0185423100000000   0.5448087900000000  0.8444438700000000  0.5185423100000000   0.5153986900000000  0.8233382600000000  0.7089059000000000   0.5153986900000000  0.6766617400000000  0.2089059000000000   0.3670355300000000  0.0175085300000000  0.8537514100000000   0.2769030300000000  0.7242536900000001  0.9250721000000000   0.2481107800000000  0.2447903300000000  0.9911566600000000   0.3670355300000000  0.4824914700000000  0.3537514100000000   0.0952893400000000  0.5940466000000000  0.5834728499999999   0.2769030300000000  0.7757463099999999  0.4250721000000000   0.2481107800000000  0.2552096700000000  0.4911566600000000   0.0617253700000000  0.4099181400000000  0.7822747300000000   0.0952893400000000  0.9059534000000000  0.0834728500000000   0.9382746300000000  0.9099181400000000  0.7177252700000001   0.0617253700000000  0.0900818600000000  0.2822747300000000   0.9047106600000000  0.0940466000000000  0.9165271500000000   0.9382746300000000  0.5900818600000000  0.2177252700000000   0.7518892200000000  0.7447903300000001  0.5088433400000000   0.7230969700000001  0.2242536900000000  0.5749279000000000   0.9047106600000000  0.4059534000000000  0.4165271500000000   0.6329644700000000  0.5175085300000000  0.6462485900000000   0.7518892200000000  0.7552096699999999  0.0088433400000000   0.7230969700000001  0.2757463100000000  0.0749279000000000   0.6329644700000000  0.9824914700000000  0.1462485900000000   0.4846013100000000  0.3233382600000000  0.7910941000000000   0.4846013100000000  0.1766617400000000  0.2910941000000000vasp-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     4     2     2 0.000 0.000 0.000