# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d3d4651a-7e9e-4c1a-8940-4b453190cea6/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 K2Cd3Te4 / Pnma (62) / materials id 18531](https://mdr.nims.go.jp/datasets/644cb503-b546-4513-80e0-d581c6be0d9d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  48</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  64</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 Cd Te   1.0    15.0304993699999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.3201473400000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2788946799999996 K Cd Te   8  12  16Direct   0.5361624100000000  0.2500000000000000  0.9748762500000000   0.9638375900000000  0.7500000000000000  0.4748762500000000   0.0361624100000000  0.2500000000000000  0.5251237500000000   0.4638375900000000  0.7500000000000000  0.0251237500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2578744800000000  0.5979173200000000  0.3398270400000000   0.7009050600000000  0.7500000000000000  0.7312983100000000   0.7578744800000000  0.9020826800000000  0.1601729600000000   0.7421255200000000  0.0979173200000000  0.6601729599999999   0.2578744800000000  0.9020826800000000  0.3398270400000000   0.2421255200000000  0.0979173200000000  0.8398270400000000   0.7421255200000000  0.4020826800000000  0.6601729599999999   0.7578744800000000  0.5979173200000000  0.1601729600000000   0.2009050600000000  0.7500000000000000  0.7687016900000000   0.2990949400000000  0.2500000000000000  0.2687016900000000   0.7990949400000000  0.2500000000000000  0.2312983100000000   0.2421255200000000  0.4020826800000000  0.8398270400000000   0.1342066600000000  0.2500000000000000  0.0780584600000000   0.6342066600000000  0.2500000000000000  0.4219415400000000   0.8657933400000000  0.7500000000000000  0.9219415399999999   0.3657933400000000  0.7500000000000000  0.5780584600000001   0.6444367400000000  0.7500000000000000  0.3679392200000000   0.8555632600000000  0.2500000000000000  0.8679392200000000   0.3555632600000000  0.2500000000000000  0.6320607800000000   0.1444367400000000  0.7500000000000000  0.1320607800000000   0.6323214699999999  0.5329736100000000  0.8902184000000000   0.8676785300000001  0.4670263900000000  0.3902184000000000   0.3676785300000000  0.0329736100000000  0.1097816000000000   0.1323214700000000  0.9670263900000000  0.6097816000000000   0.3676785300000000  0.4670263900000000  0.1097816000000000   0.1323214700000000  0.5329736100000000  0.6097816000000000   0.6323214699999999  0.9670263900000000  0.8902184000000000   0.8676785300000001  0.0329736100000000  0.3902184000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     1     2     3 0.000 0.000 0.000