# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8e1cd733-5cc6-49cd-a6b9-d5fc566193e7/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 LuSeO3 / P2_1/c (14) / materials id 768293](https://mdr.nims.go.jp/datasets/21010cf8-9150-4a71-8e38-82bbf482f742)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </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 Lu Se O   1.0     5.7229159400000000    0.0000000000000000   -0.0172898400000000     0.0000000000000000   12.0721666299999999    0.0000000000000000    -2.3288146699999999    0.0000000000000000    8.2763759300000004 Lu Se O   8   8  24Direct   0.7600803000000000  0.4377709900000000  0.0806410400000000   0.7600803000000000  0.0622290100000000  0.5806410399999999   0.6342747600000000  0.7536061000000001  0.1596683400000000   0.6342747600000000  0.7463938999999999  0.6596683400000001   0.3657252400000000  0.2536061000000000  0.3403316600000000   0.3657252400000000  0.2463939000000000  0.8403316600000000   0.2399197000000000  0.9377709900000000  0.4193589600000000   0.2399197000000000  0.5622290100000000  0.9193589600000001   0.9558976100000000  0.1557715600000000  0.9793683100000000   0.9558976100000000  0.3442284400000000  0.4793683100000000   0.6250072799999999  0.0188753800000000  0.1731243700000000   0.6250072799999999  0.4811246200000000  0.6731243700000000   0.3749927200000000  0.5188753800000000  0.3268756300000000   0.3749927200000000  0.9811246200000000  0.8268756300000000   0.0441023900000000  0.6557715600000000  0.5206316900000000   0.0441023900000000  0.8442284400000000  0.0206316900000000   0.0122530900000000  0.8228268100000000  0.2121433200000000   0.0122530900000000  0.6771731900000000  0.7121433200000000   0.8695535599999999  0.0180012700000000  0.3543427300000000   0.7720359300000000  0.7239955300000001  0.4266657700000000   0.7478340800000001  0.2429947600000000  0.4885009900000000   0.8695535599999999  0.4819987300000000  0.8543427299999999   0.5968825000000000  0.5929347800000000  0.0841893800000000   0.7720359300000000  0.7760044699999999  0.9266657700000001   0.7478340800000001  0.2570052400000000  0.9885009900000000   0.5606981500000000  0.4083581900000000  0.2820684400000000   0.5968825000000000  0.9070652200000000  0.5841893800000000   0.4393018500000000  0.9083581900000000  0.2179315600000000   0.5606981500000000  0.0916418100000000  0.7820684400000000   0.4031175000000000  0.0929347800000000  0.4158106200000000   0.4393018500000000  0.5916418100000000  0.7179315600000000   0.2521659200000000  0.7429947600000000  0.0114990100000000   0.2279640700000000  0.2239955300000000  0.0733342300000000   0.4031175000000000  0.4070652200000000  0.9158106200000000   0.1304464400000000  0.5180012700000001  0.1456572700000000   0.2521659200000000  0.7570052400000000  0.5114990100000000   0.2279640700000000  0.2760044700000000  0.5733342299999999   0.1304464400000000  0.9819987300000000  0.6456572700000001   0.9877469100000000  0.3228268100000000  0.2878566800000000   0.9877469100000000  0.1771731900000000  0.7878566800000000vasp-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