# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/50b88f48-fbfc-44be-b275-32360da0a18a/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 K3UO2F5 / I4_1/a (88) / materials id 6785](https://mdr.nims.go.jp/datasets/3e0752dc-a630-4581-8933-8973d381780e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  40</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </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 O F K U   1.0     9.1905245699999991   -0.0000000200000000    0.0000000000000000     0.0000000200000000    9.1905245699999991    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.1743056799999998 O F K U  16  40  24   8Direct   0.5468919800000001  0.3044839200000000  0.7300085400000000   0.6955160800000000  0.0468919800000000  0.9800085400000000   0.3044839200000000  0.9531080199999999  0.9800085400000000   0.4531080200000000  0.6955160800000000  0.7300085400000000   0.9531080199999999  0.6955160800000000  0.0199914600000000   0.8044839200000000  0.9531080199999999  0.7699914600000000   0.1955160800000000  0.0468919800000000  0.7699914600000000   0.0468919800000000  0.3044839200000000  0.0199914600000000   0.0468919800000000  0.8044839200000000  0.2300085400000000   0.1955160800000000  0.5468919800000001  0.4800085400000000   0.8044839200000000  0.4531080200000000  0.4800085400000000   0.9531080199999999  0.1955160800000000  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0.0000000000000000  0.3950768800000000   0.5000000000000000  0.5000000000000000  0.1450768800000000   0.0000000000000000  0.0000000000000000  0.3549231200000000   0.0000000000000000  0.5000000000000000  0.6049231200000000   0.8578042900000000  0.9797057200000000  0.1312642500000000   0.0202942800000000  0.3578042900000000  0.3812642500000000   0.9797057200000000  0.6421957100000000  0.3812642500000000   0.1421957100000000  0.0202942800000000  0.1312642500000000   0.6421957100000000  0.0202942800000000  0.6187357499999999   0.4797057200000000  0.6421957100000000  0.3687357500000000   0.5202942800000000  0.3578042900000000  0.3687357500000000   0.3578042900000000  0.9797057200000000  0.6187357499999999   0.7172718600000000  0.2325353000000000  0.1123101700000000   0.2674647000000000  0.7172718600000000  0.8623101700000000   0.7325353000000000  0.2827281400000000  0.8623101700000000   0.2827281400000000  0.7674647000000000  0.1123101700000000   0.7827281400000000  0.7674647000000000  0.6376898300000000   0.2325353000000000  0.2827281400000000  0.8876898300000000   0.7674647000000000  0.7172718600000000  0.8876898300000000   0.2172718600000000  0.2325353000000000  0.6376898300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2172718600000000  0.7325353000000000  0.6123101700000000   0.7674647000000000  0.2172718600000000  0.3623101700000000   0.2325353000000000  0.7827281400000000  0.3623101700000000   0.7827281400000000  0.2674647000000000  0.6123101700000000   0.2827281400000000  0.2674647000000000  0.1376898300000000   0.7325353000000000  0.7827281400000000  0.3876898300000000   0.2674647000000000  0.2172718600000000  0.3876898300000000   0.7172718600000000  0.7325353000000000  0.1376898300000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.9804968400000000   0.5000000000000000  0.5000000000000000  0.7304968400000000   0.0000000000000000  0.0000000000000000  0.7695031600000000   0.0000000000000000  0.5000000000000000  0.0195031600000000   0.0000000000000000  0.5000000000000000  0.4804968400000000   0.0000000000000000  0.0000000000000000  0.2304968400000000   0.5000000000000000  0.5000000000000000  0.2695031600000000   0.5000000000000000  0.0000000000000000  0.5195031600000000vasp-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     1 0.000 0.000 0.000