# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c86fee52-4696-4666-ae19-01accb55cc33/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 K2Na3TlO4 / Pnnm (58) / materials id 17375](https://mdr.nims.go.jp/datasets/66386c79-8ae3-4856-b08c-4c0d88d738a8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <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>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </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 O Na K Tl   1.0     9.2815467500000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.5931624699999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6894229200000002 O Na K Tl  16  12   8   4Direct   0.0485931600000000  0.2779313400000000  0.5000000000000000   0.9514068400000000  0.7220686599999999  0.5000000000000000   0.5485931600000000  0.2220686600000000  0.0000000000000000   0.4514068400000000  0.7779313400000000  0.0000000000000000   0.8019084800000000  0.9843549900000000  0.2551574200000000   0.1980915200000000  0.0156450100000000  0.2551574200000000   0.3019084800000000  0.5156450100000001  0.2448425800000000   0.6980915200000000  0.4843549900000000  0.2448425800000000   0.1980915200000000  0.0156450100000000  0.7448425800000000   0.8019084800000000  0.9843549900000000  0.7448425800000000   0.6980915200000000  0.4843549900000000  0.7551574200000000   0.3019084800000000  0.5156450100000001  0.7551574200000000   0.4383527400000000  0.2227852700000000  0.5000000000000000   0.0616472600000000  0.7227852699999999  0.0000000000000000   0.5616472600000000  0.7772147300000000  0.5000000000000000   0.9383527400000000  0.2772147300000000  0.0000000000000000   0.5164724700000001  0.6512461800000000  0.2499257700000000   0.4835275300000000  0.3487538200000000  0.2499257700000000   0.0164724700000000  0.8487538200000000  0.2500742300000000   0.9835275300000000  0.1512461800000000  0.2500742300000000   0.2403347600000000  0.9155535800000000  0.0000000000000000   0.7596652400000000  0.0844464200000000  0.0000000000000000   0.7403347600000000  0.5844464200000000  0.5000000000000000   0.2596652400000000  0.4155535800000000  0.5000000000000000   0.9835275300000000  0.1512461800000000  0.7499257699999999   0.4835275300000000  0.3487538200000000  0.7500742300000001   0.5164724700000001  0.6512461800000000  0.7500742300000001   0.0164724700000000  0.8487538200000000  0.7499257699999999   0.5000000000000000  0.0000000000000000  0.2472629800000000   0.0000000000000000  0.5000000000000000  0.2527370200000000   0.5000000000000000  0.0000000000000000  0.7527370200000000   0.0000000000000000  0.5000000000000000  0.7472629800000000   0.2631971500000000  0.7514257100000000  0.5000000000000000   0.7368028500000000  0.2485742900000000  0.5000000000000000   0.7631971500000000  0.7485742900000000  0.0000000000000000   0.2368028500000000  0.2514257100000000  0.0000000000000000   0.7269480800000000  0.3790415800000000  0.0000000000000000   0.2730519200000000  0.6209584200000000  0.0000000000000000   0.2269480800000000  0.1209584200000000  0.5000000000000000   0.7730519200000000  0.8790415800000000  0.5000000000000000vasp-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