# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e653f760-ea25-4623-b0cb-7845b1ad97fb/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 CsK4TlO4 / Pbca (61) / materials id 562074](https://mdr.nims.go.jp/datasets/c3e5b810-30f2-4c88-b120-4cbc48d632d2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <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>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  32</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 K Tl O   1.0     6.8870983900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   21.4094914000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.0243536399999993 Cs K Tl O   8  32   8  32Direct   0.4183336700000000  0.4990880800000000  0.1593984900000000   0.5816663300000000  0.5009119200000001  0.8406015099999999   0.0816663300000000  0.9990880800000000  0.1593984900000000   0.9183336700000000  0.4990880800000000  0.3406015100000000   0.9183336700000000  0.0009119200000000  0.8406015099999999   0.5816663300000000  0.9990880800000000  0.3406015100000000   0.0816663300000000  0.5009119200000001  0.6593984900000001   0.4183336700000000  0.0009119200000000  0.6593984900000001   0.4157850100000000  0.2486396200000000  0.0780904000000000   0.9091595200000000  0.3258388400000000  0.6723037700000001   0.0908404800000000  0.6741611599999999  0.3276962300000000   0.9125080300000000  0.9336780200000000  0.5580009900000000   0.4095557300000000  0.6441621799999999  0.6987576500000000   0.9125080300000000  0.5663219800000000  0.0580009900000000   0.4125080300000000  0.9336780200000000  0.9419990100000000   0.0904442700000000  0.3558378200000000  0.1987576500000000   0.5842149900000000  0.7513603799999999  0.9219096000000000   0.9091595200000000  0.1741611600000000  0.1723037700000000   0.5908404800000000  0.6741611599999999  0.1723037700000000   0.4091595200000000  0.3258388400000000  0.8276962300000000   0.4157850100000000  0.2513603800000000  0.5780904000000000   0.0874919700000000  0.0663219800000000  0.4419990100000000   0.5904442700000000  0.1441621800000000  0.8012423500000000   0.0908404800000000  0.8258388400000000  0.8276962300000000   0.4095557300000000  0.8558378200000000  0.1987576500000000   0.0874919700000000  0.4336780200000000  0.9419990100000000   0.0842149900000000  0.7513603799999999  0.5780904000000000   0.5874919700000000  0.4336780200000000  0.5580009900000000   0.9095557300000000  0.8558378200000000  0.3012423500000000   0.0904442700000000  0.1441621800000000  0.6987576500000000   0.4091595200000000  0.1741611600000000  0.3276962300000000   0.5842149900000000  0.7486396200000001  0.4219096000000000   0.5904442700000000  0.3558378200000000  0.3012423500000000   0.0842149900000000  0.7486396200000001  0.0780904000000000   0.9157850100000000  0.2513603800000000  0.9219096000000000   0.9157850100000000  0.2486396200000000  0.4219096000000000   0.9095557300000000  0.6441621799999999  0.8012423500000000   0.5874919700000000  0.0663219800000000  0.0580009900000000   0.5908404800000000  0.8258388400000000  0.6723037700000001   0.4125080300000000  0.5663219800000000  0.4419990100000000   0.8097096800000000  0.6268169900000000  0.5373172300000000   0.6902903200000000  0.1268169900000000  0.5373172300000000   0.1902903200000000  0.1268169900000000  0.9626827700000000   0.8097096800000000  0.8731830100000000  0.0373172300000000   0.3097096800000000  0.8731830100000000  0.4626827700000000   0.3097096800000000  0.6268169900000000  0.9626827700000000   0.6902903200000000  0.3731830100000000  0.0373172300000000   0.1902903200000000  0.3731830100000000  0.4626827700000000   0.3327188200000000  0.4505856600000000  0.3775036900000000   0.2180860500000000  0.7880267000000000  0.3734704800000000   0.7189005900000001  0.8676800900000000  0.8631562900000000   0.3748420000000000  0.1235690700000000  0.5438660400000002   0.2810994100000000  0.1323199100000000  0.1368437100000000   0.2819139500000000  0.2880267000000000  0.3734704800000000   0.7819139500000000  0.2119733000000000  0.6265295200000001   0.7180860499999999  0.7119732999999999  0.6265295200000001   0.1672811800000000  0.9505856600000000  0.3775036900000000   0.1672811800000000  0.5494143400000000  0.8775036899999999   0.6672811800000000  0.5494143400000000  0.6224963100000001   0.3748420000000000  0.3764309300000000  0.0438660400000000   0.2180860500000000  0.7119732999999999  0.8734704799999999   0.3327188200000000  0.0494143400000000  0.8775036899999999   0.2810994100000000  0.3676800900000000  0.6368437100000000   0.8748420000000000  0.3764309300000000  0.4561339600000000   0.7189005900000001  0.6323199100000000  0.3631562900000000   0.2189005900000000  0.6323199100000000  0.1368437100000000   0.8327188200000000  0.0494143400000000  0.6224963100000001   0.8748420000000000  0.1235690700000000  0.9561339599999999   0.6251580000000000  0.6235690700000001  0.9561339599999999   0.6672811800000000  0.9505856600000000  0.1224963100000000   0.1251580000000000  0.8764309299999999  0.0438660400000000   0.7810994099999999  0.1323199100000000  0.3631562900000000   0.6251580000000000  0.8764309299999999  0.4561339600000000   0.2819139500000000  0.2119733000000000  0.8734704799999999   0.7810994099999999  0.3676800900000000  0.8631562900000000   0.7819139500000000  0.2880267000000000  0.1265295200000000   0.1251580000000000  0.6235690700000001  0.5438660400000002   0.8327188200000000  0.4505856600000000  0.1224963100000000   0.7180860499999999  0.7880267000000000  0.1265295200000000   0.2189005900000000  0.8676800900000000  0.6368437100000000vasp-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     1     2 0.000 0.000 0.000