# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/268550f3-2eb2-4bb5-bc81-464e5302786f/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 K2UAs2O9 / Pmmn (59) / materials id 558707](https://mdr.nims.go.jp/datasets/348c600e-cb19-46b4-9487-fd43c2e27683)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  72</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 As O   1.0    12.5431621799999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.3349975399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6881723099999997 K U As O   8   4   8  36Direct   0.0000000000000000  0.3324738600000000  0.4927113400000000   0.5000000000000000  0.1675261400000000  0.5072886599999999   0.5000000000000000  0.8324738600000000  0.5072886599999999   0.0000000000000000  0.6675261400000000  0.4927113400000000   0.1702249300000000  0.0000000000000000  0.5224434999999998   0.8297750699999999  0.0000000000000000  0.5224434999999998   0.6702249300000001  0.5000000000000000  0.4775565000000000   0.3297750700000000  0.5000000000000000  0.4775565000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.3805622300000000  0.9693490600000000   0.3706898800000000  0.0000000000000000  0.9966105300000000   0.5000000000000000  0.6194377700000000  0.9693490600000000   0.1293101200000000  0.5000000000000000  0.0033894700000000   0.8706898800000000  0.5000000000000000  0.0033894700000000   0.0000000000000000  0.8805622300000000  0.0306509400000000   0.0000000000000000  0.1194377700000000  0.0306509400000000   0.6293101200000000  0.0000000000000000  0.9966105300000000   0.8235670400000000  0.2678882800000000  0.7285297200000000   0.8912827900000000  0.1711730000000000  0.1622248500000000   0.3754263200000000  0.0000000000000000  0.2844711000000000   0.3132222500000000  0.1006919400000000  0.8631462800000000   0.5000000000000000  0.0000000000000000  0.8616485000000000   0.8754263200000000  0.5000000000000000  0.7155289000000000   0.6764329600000001  0.2321117200000000  0.2714702800000000   0.1867777500000000  0.3993080600000000  0.1368537200000000   0.8132222500000000  0.6006919399999999  0.1368537200000000   0.1764329600000000  0.7321117200000000  0.7285297200000000   0.5000000000000000  0.3900599600000000  0.2558754100000000   0.1087172100000000  0.8288270000000000  0.1622248500000000   0.0000000000000000  0.0000000000000000  0.1737949400000000   0.5000000000000000  0.5000000000000000  0.8262050599999999   0.0000000000000000  0.5000000000000000  0.1383515000000000   0.3235670400000000  0.7678882800000000  0.2714702800000000   0.3132222500000000  0.8993080600000000  0.8631462800000000   0.6867777500000001  0.8993080600000000  0.8631462800000000   0.6764329600000001  0.7678882800000000  0.2714702800000000   0.6087172100000000  0.6711730000000000  0.8377751500000000   0.1087172100000000  0.1711730000000000  0.1622248500000000   0.1867777500000000  0.6006919399999999  0.1368537200000000   0.8912827900000000  0.8288270000000000  0.1622248500000000   0.3912827900000000  0.6711730000000000  0.8377751500000000   0.8235670400000000  0.7321117200000000  0.7285297200000000   0.5000000000000000  0.6099400400000000  0.2558754100000000   0.6087172100000000  0.3288270000000000  0.8377751500000000   0.0000000000000000  0.1099400400000000  0.7441245900000000   0.6245736800000000  0.0000000000000000  0.2844711000000000   0.6867777500000001  0.1006919400000000  0.8631462800000000   0.8132222500000000  0.3993080600000000  0.1368537200000000   0.0000000000000000  0.8900599600000000  0.7441245900000000   0.3912827900000000  0.3288270000000000  0.8377751500000000   0.1245736800000000  0.5000000000000000  0.7155289000000000   0.3235670400000000  0.2321117200000000  0.2714702800000000   0.1764329600000000  0.2678882800000000  0.7285297200000000vasp-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     1     3 0.000 0.000 0.000