# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/93c3b9e1-8c98-45d2-8de9-d26efc6a87cb/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 K4U(PO5)2 / P4_2/nmc (137) / materials id 559639](https://mdr.nims.go.jp/datasets/44fc6f41-c44e-473c-ae50-952cf5ab379b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  80</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 P O   1.0     6.8852219200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8852219200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.9624184299999996 K U P O   8   2   4  20Direct   0.0000000000000000  0.2525783100000000  0.6722708399999999   0.5000000000000000  0.2474216900000000  0.8277291600000000   0.0000000000000000  0.7474216900000000  0.6722708399999999   0.2525783100000000  0.0000000000000000  0.3277291600000000   0.5000000000000000  0.7525783100000000  0.8277291600000000   0.7474216900000000  0.0000000000000000  0.3277291600000000   0.2474216900000000  0.5000000000000000  0.1722708400000000   0.7525783100000000  0.5000000000000000  0.1722708400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.4186384000000000   0.5000000000000000  0.0000000000000000  0.5813615999999999   0.5000000000000000  0.0000000000000000  0.0813616000000000   0.0000000000000000  0.5000000000000000  0.9186384000000000   0.8150171300000000  0.5000000000000000  0.8481416200000000   0.0000000000000000  0.3235089900000000  0.0037073400000000   0.1764910100000000  0.5000000000000000  0.5037073399999998   0.0000000000000000  0.6764910100000000  0.0037073400000000   0.6849828700000000  0.0000000000000000  0.6518583800000000   0.0000000000000000  0.0000000000000000  0.1541425700000000   0.5000000000000000  0.8235089900000000  0.4962926600000000   0.5000000000000000  0.5000000000000000  0.3458574300000000   0.8235089900000000  0.5000000000000000  0.5037073399999998   0.5000000000000000  0.1849828700000000  0.1518583800000000   0.1849828700000000  0.5000000000000000  0.8481416200000000   0.6764910100000000  0.0000000000000000  0.9962926600000001   0.5000000000000000  0.1764910100000000  0.4962926600000000   0.3235089900000000  0.0000000000000000  0.9962926600000001   0.5000000000000000  0.8150171300000000  0.1518583800000000   0.3150171300000000  0.0000000000000000  0.6518583800000000   0.5000000000000000  0.5000000000000000  0.6541425700000000   0.0000000000000000  0.0000000000000000  0.8458574300000000   0.0000000000000000  0.3150171300000000  0.3481416200000000   0.0000000000000000  0.6849828700000000  0.3481416200000000vasp-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     3     2 0.000 0.000 0.000