# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0c0a1325-84b5-4ac1-8190-92ee0210c2a0/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 K3Li3TeO6 / Pnma (62) / materials id 560739](https://mdr.nims.go.jp/datasets/a39d5c18-7846-429d-a6e4-7cc8cea726bf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  48</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 = 648.744200     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 Li Te O   1.0    11.7372416299999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.9921691800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7247496099999999 K Li Te O  12  12   4  24Direct   0.0073030100000000  0.7500000000000000  0.7058751800000000   0.5073030100000000  0.7500000000000000  0.7941248200000000   0.9615532500000000  0.7500000000000000  0.0397797500000000   0.4615532500000000  0.7500000000000000  0.4602202500000000   0.4726159200000000  0.2500000000000000  0.8704892500000000   0.4926969900000000  0.2500000000000000  0.2058751800000000   0.9726159200000000  0.2500000000000000  0.6295107500000000   0.0273840800000000  0.7500000000000000  0.3704892500000000   0.5273840800000000  0.7500000000000000  0.1295107500000000   0.5384467500000000  0.2500000000000000  0.5397797500000000   0.0384467500000000  0.2500000000000000  0.9602202500000000   0.9926969900000000  0.2500000000000000  0.2941248200000000   0.2512304000000000  0.2500000000000000  0.0901629300000000   0.2568142500000000  0.5060042400000000  0.8347711300000000   0.7512304000000000  0.2500000000000000  0.4098370700000000   0.7431857500000000  0.4939957600000000  0.1652288700000000   0.7568142500000000  0.9939957600000000  0.6652288700000000   0.7568142500000000  0.5060042400000000  0.6652288700000000   0.2431857500000000  0.4939957600000000  0.3347711300000000   0.2431857500000000  0.0060042400000000  0.3347711300000000   0.7487695999999999  0.7500000000000000  0.9098370700000000   0.2568142500000000  0.9939957600000000  0.8347711300000000   0.2487696000000000  0.7500000000000000  0.5901629300000000   0.7431857500000000  0.0060042400000000  0.1652288700000000   0.7560855600000000  0.2500000000000000  0.9139646700000000   0.2439144400000000  0.7500000000000000  0.0860353300000000   0.2560855600000000  0.2500000000000000  0.5860353300000001   0.7439144400000000  0.7500000000000000  0.4139646700000000   0.1467459700000000  0.5108976800000000  0.1607119800000000   0.1467459700000000  0.9891023200000000  0.1607119800000000   0.1582603400000000  0.4876000100000000  0.5136683300000000   0.6767006300000000  0.2500000000000000  0.7382914199999999   0.8355820400000000  0.2500000000000000  0.0921507500000000   0.1767006300000000  0.2500000000000000  0.7617085800000000   0.3417396600000000  0.9876000100000000  0.0136683300000000   0.6644179600000000  0.7500000000000000  0.5921507500000001   0.8417396600000000  0.5123999900000000  0.4863316700000000   0.8417396600000000  0.9876000100000000  0.4863316700000000   0.8232993700000000  0.7500000000000000  0.2382914200000000   0.6582603400000000  0.4876000100000000  0.9863316700000000   0.6467459700000000  0.9891023200000000  0.3392880200000000   0.3417396600000000  0.5123999900000000  0.0136683300000000   0.3532540300000000  0.0108976800000000  0.6607119800000000   0.3355820400000000  0.2500000000000000  0.4078492500000000   0.3532540300000000  0.4891023200000000  0.6607119800000000   0.3232993700000000  0.7500000000000000  0.2617085800000000   0.8532540300000000  0.4891023200000000  0.8392880200000000   0.1644179600000000  0.7500000000000000  0.9078492499999999   0.8532540300000000  0.0108976800000000  0.8392880200000000   0.1582603400000000  0.0123999900000000  0.5136683300000000   0.6582603400000000  0.0123999900000000  0.9863316700000000   0.6467459700000000  0.5108976800000000  0.3392880200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3     2 0.000 0.000 0.000