# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a1b5c36a-a7db-48bb-b617-b3bea15fd886/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 Cs2UP2O9 / Pmmn (59) / materials id 561356](https://mdr.nims.go.jp/datasets/0ba5d4ea-5bef-49ac-b09b-b7c3cf9c23da)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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>  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 Cs U P O   1.0    12.6241597799999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.7920584900000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1604693299999997 Cs U P O   8   4   8  36Direct   0.5000000000000000  0.3230168700000000  0.5146486600000000   0.1788384900000000  0.5000000000000000  0.5095291100000000   0.0000000000000000  0.1769831300000000  0.4853513400000000   0.0000000000000000  0.8230168700000000  0.4853513400000000   0.3211615100000000  0.0000000000000000  0.4904708900000000   0.8211615100000000  0.5000000000000000  0.5095291100000000   0.5000000000000000  0.6769831300000000  0.5146486600000000   0.6788384900000000  0.0000000000000000  0.4904708900000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.6175127700000000  0.9928330200000000   0.5000000000000000  0.8824872300000000  0.0071669800000000   0.6192993400000000  0.5000000000000000  0.0137539900000000   0.3807006600000000  0.5000000000000000  0.0137539900000000   0.8807006600000000  0.0000000000000000  0.9862460100000000   0.1192993400000000  0.0000000000000000  0.9862460100000000   0.5000000000000000  0.1175127700000000  0.0071669800000000   0.0000000000000000  0.3824872300000000  0.9928330200000000   0.0000000000000000  0.6161775400000000  0.7505615400000000   0.2021631000000000  0.7623574000000000  0.7235667800000001   0.0000000000000000  0.0000000000000000  0.0879316500000000   0.8825577700000000  0.0000000000000000  0.7440915200000000   0.4006386500000000  0.1661193100000000  0.8989407500000000   0.1174422300000000  0.0000000000000000  0.7440915200000000   0.5000000000000000  0.0000000000000000  0.9062427100000000   0.6174422300000000  0.5000000000000000  0.2559084800000000   0.9006386500000000  0.3338806900000000  0.1010592500000000   0.0993613500000000  0.3338806900000000  0.1010592500000000   0.1705078700000000  0.0971741000000000  0.0941876600000000   0.7978369000000000  0.2376426000000000  0.7235667800000001   0.3294921300000000  0.5971740999999999  0.9058123400000000   0.3294921300000000  0.4028259000000000  0.9058123400000000   0.8294921300000000  0.0971741000000000  0.0941876600000000   0.8294921300000000  0.9028259000000000  0.0941876600000000   0.4006386500000000  0.8338806900000000  0.8989407500000000   0.6705078700000000  0.4028259000000000  0.9058123400000000   0.7978369000000000  0.7623574000000000  0.7235667800000001   0.7021630999999999  0.2623574000000000  0.2764332200000000   0.3825577700000000  0.5000000000000000  0.2559084800000000   0.1705078700000000  0.9028259000000000  0.0941876600000000   0.7021630999999999  0.7376426000000000  0.2764332200000000   0.2978369000000000  0.2623574000000000  0.2764332200000000   0.5000000000000000  0.1161775400000000  0.2494384600000000   0.6705078700000000  0.5971740999999999  0.9058123400000000   0.5993613500000000  0.1661193100000000  0.8989407500000000   0.5000000000000000  0.8838224600000000  0.2494384600000000   0.2021631000000000  0.2376426000000000  0.7235667800000001   0.5993613500000000  0.8338806900000000  0.8989407500000000   0.0993613500000000  0.6661193100000000  0.1010592500000000   0.5000000000000000  0.5000000000000000  0.9120683500000000   0.0000000000000000  0.5000000000000000  0.0937572900000000   0.9006386500000000  0.6661193100000000  0.1010592500000000   0.0000000000000000  0.3838224600000000  0.7505615400000000   0.2978369000000000  0.7376426000000000  0.2764332200000000vasp-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     3 0.000 0.000 0.000