# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fd455669-f260-4abb-8ada-e082e6099824/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 K2U7O22 / Pbam (55) / materials id 540610](https://mdr.nims.go.jp/datasets/2c02a863-82c6-4875-aa0a-bfa5ba420437)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  28</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </c></rc>    <rc><c>  88</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 K U O   1.0     6.8735852399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   19.5677038600000017    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2541905000000000 K U O   4  14  44Direct   0.8118954300000000  0.6885834600000000  0.5000000000000000   0.3118954300000000  0.8114165400000000  0.5000000000000000   0.1881045700000000  0.3114165400000000  0.5000000000000000   0.6881045700000000  0.1885834600000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0215687600000000  0.7848815800000000  0.0000000000000000   0.5215687600000001  0.7151184200000000  0.0000000000000000   0.9784312400000000  0.2151184200000000  0.0000000000000000   0.4784312400000000  0.2848815800000000  0.0000000000000000   0.0549114500000000  0.5970185000000000  0.0000000000000000   0.5549114500000000  0.9029815000000000  0.0000000000000000   0.9450885500000000  0.4029815000000000  0.0000000000000000   0.4450885500000000  0.0970185000000000  0.0000000000000000   0.7677088700000000  0.9562901100000000  0.5000000000000000   0.2677088700000000  0.5437098899999999  0.5000000000000000   0.2322911300000000  0.0437098900000000  0.5000000000000000   0.7322911300000000  0.4562901100000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.3044619700000000   0.5000000000000000  0.5000000000000000  0.6955380300000000   0.0000000000000000  0.0000000000000000  0.6955380300000000   0.5000000000000000  0.5000000000000000  0.3044619700000000   0.0231213000000000  0.7802832500000000  0.2517530100000000   0.5231213000000000  0.7197167500000000  0.7482469899999999   0.9768787000000000  0.2197167500000000  0.2517530100000000   0.4768787000000000  0.2802832500000000  0.7482469899999999   0.9768787000000000  0.2197167500000000  0.7482469899999999   0.4768787000000000  0.2802832500000000  0.2517530100000000   0.0231213000000000  0.7802832500000000  0.7482469899999999   0.5231213000000000  0.7197167500000000  0.2517530100000000   0.0856565000000000  0.5921459400000000  0.2613914300000000   0.5856565000000000  0.9078540600000000  0.7386085700000000   0.9143435000000000  0.4078540600000000  0.2613914300000000   0.4143435000000000  0.0921459400000000  0.7386085700000000   0.9143435000000000  0.4078540600000000  0.7386085700000000   0.4143435000000000  0.0921459400000000  0.2613914300000000   0.0856565000000000  0.5921459400000000  0.7386085700000000   0.5856565000000000  0.9078540600000000  0.2613914300000000   0.6923668400000000  0.0136956700000000  0.0000000000000000   0.1923668400000000  0.4863043300000000  0.0000000000000000   0.3076331600000000  0.9863043300000000  0.0000000000000000   0.8076331600000000  0.5136956699999999  0.0000000000000000   0.9261610100000000  0.9047353100000000  0.0000000000000000   0.4261610100000000  0.5952646900000000  0.0000000000000000   0.0738389900000000  0.0952646900000000  0.0000000000000000   0.5738389900000000  0.4047353100000000  0.0000000000000000   0.7022680000000000  0.8065119300000000  0.0000000000000000   0.2022680000000000  0.6934880700000000  0.0000000000000000   0.2977320000000000  0.1934880700000000  0.0000000000000000   0.7977320000000000  0.3065119300000000  0.0000000000000000   0.8353835300000000  0.6734591900000000  0.0000000000000000   0.3353835300000000  0.8265408100000000  0.0000000000000000   0.1646164700000000  0.3265408100000000  0.0000000000000000   0.6646164700000000  0.1734591900000000  0.0000000000000000   0.8941720100000000  0.8762007100000000  0.5000000000000000   0.3941720100000000  0.6237992900000000  0.5000000000000000   0.1058279900000000  0.1237992900000000  0.5000000000000000   0.6058279900000000  0.3762007100000000  0.5000000000000000   0.8399186400000000  0.5412733900000000  0.5000000000000000   0.3399186400000000  0.9587266100000000  0.5000000000000000   0.1600813600000000  0.4587266100000000  0.5000000000000000   0.6600813600000000  0.0412733900000000  0.5000000000000000vasp-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     3     1     3 0.000 0.000 0.000