# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bc4e9150-ccbb-4ca2-bd0a-d8fc1470a90b/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 CsPH3O3F / P2_1/c (14) / materials id 574928](https://mdr.nims.go.jp/datasets/2122990a-b536-4fe5-8f53-ad317e0a620e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 P H O F   1.0     5.5551382100000000    0.0000000000000000   -0.0046200100000000     0.0000000000000000    4.8444194800000000    0.0000000000000000    -0.9351535100000000    0.0000000000000000   18.4050191199999986 Cs P H O F   4   4  12  12   4Direct   0.2205768100000000  0.3407457600000000  0.4171010700000000   0.7794231899999999  0.6592542400000000  0.5828989300000000   0.7794231899999999  0.8407457600000000  0.0828989300000000   0.2205768100000000  0.1592542400000000  0.9171010700000000   0.7019412400000000  0.7891713900000000  0.3237564800000000   0.2980587600000000  0.2108286100000000  0.6762435200000000   0.7019412400000000  0.7108286100000001  0.8237564800000000   0.2980587600000000  0.2891713900000000  0.1762435200000000   0.3221777300000000  0.9235526600000000  0.2500265000000000   0.2407642900000000  0.5250283000000000  0.0593013900000000   0.3221777300000000  0.5764473400000000  0.7500265000000000   0.7592357100000000  0.0250283000000000  0.4406986100000000   0.8184411100000000  0.9617094600000000  0.2744117400000000   0.6778222700000001  0.0764473400000000  0.7499735000000001   0.8184411100000000  0.5382905400000000  0.7744117400000000   0.1815588900000000  0.0382905400000000  0.7255882600000000   0.7592357100000000  0.4749717000000000  0.9406986100000000   0.2407642900000000  0.9749717000000000  0.5593013900000000   0.1815588900000000  0.4617094600000000  0.2255882600000000   0.6778222700000001  0.4235526600000000  0.2499735000000000   0.5678682500000001  0.3486718100000000  0.1826882200000000   0.1801281800000000  0.1697562500000000  0.6002312599999999   0.5678682500000001  0.1513281900000000  0.6826882200000000   0.7639415700000000  0.4859821500000000  0.3010550700000000   0.4321317500000000  0.6513281900000000  0.8173117800000000   0.8198718200000000  0.6697562500000001  0.8997687400000000   0.4321317500000000  0.8486718100000000  0.3173117800000000   0.2360584300000000  0.9859821500000000  0.1989449300000000   0.2360584300000000  0.5140178500000000  0.6989449300000000   0.7639415700000000  0.0140178500000000  0.8010550700000000   0.1801281800000000  0.3302437500000000  0.1002312600000000   0.8198718200000000  0.8302437499999999  0.3997687400000000   0.7220210300000001  0.3095194000000000  0.9786675700000000   0.2779789700000000  0.8095194000000000  0.5213324300000000   0.2779789700000000  0.6904806000000000  0.0213324300000000   0.7220210300000001  0.1904806000000000  0.4786675700000000vasp-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     4     1 0.000 0.000 0.000