# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bbf2c1b8-d5dd-4120-9826-e9738c0212fd/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 K2TeClF5 / P2_1/c (14) / materials id 554532](https://mdr.nims.go.jp/datasets/abebbf94-664b-4fe2-8be1-f813cedd5331)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  12</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  12</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  60</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 K Te Cl F   1.0     4.5877296599999999    0.0000000000000000   -0.0128158100000000     0.0000000000000000   10.6565909699999999    0.0000000000000000    -4.3811930700000001    0.0000000000000000   14.6212728399999996 K Te Cl F   8   4   4  20Direct   0.3552801600000000  0.9227246700000000  0.1043342000000000   0.6771673899999999  0.6566158300000000  0.9220214400000000   0.6771673899999999  0.8433841700000000  0.4220214400000000   0.6447198400000000  0.4227246700000000  0.3956658000000000   0.3552801600000000  0.5772753300000000  0.6043342000000000   0.3228326100000000  0.3433841700000000  0.0779785600000000   0.6447198400000000  0.0772753300000000  0.8956658000000000   0.3228326100000000  0.1566158300000000  0.5779785600000000   0.1735359800000000  0.3667459200000000  0.8161342900000000   0.1735359800000000  0.1332540800000000  0.3161342900000000   0.8264640200000000  0.8667459200000001  0.6838657100000001   0.8264640200000000  0.6332540799999999  0.1838657100000000   0.1595305400000000  0.8715828600000000  0.8963134100000000   0.1595305400000000  0.6284171400000000  0.3963134100000000   0.8404694600000000  0.1284171400000000  0.1036865900000000   0.8404694600000000  0.3715828600000000  0.6036865900000000   0.6160844700000000  0.7569544200000000  0.2416526500000000   0.1222686900000000  0.2769489900000000  0.3983340800000000   0.8701931199999999  0.9960582900000000  0.5911734000000000   0.8777313100000000  0.7230510100000000  0.6016659200000001   0.6069266500000000  0.4984390300000000  0.2278976400000000   0.5660200900000000  0.3586113100000000  0.9064839900000000   0.6160844700000000  0.7430455800000000  0.7416526500000000   0.1298068800000000  0.4960582900000000  0.9088266000000000   0.4339799100000000  0.8586113100000000  0.5935160100000000   0.1222686900000000  0.2230510100000000  0.8983340800000000   0.6069266500000000  0.0015609700000000  0.7278976400000000   0.3839155300000000  0.2430455800000000  0.7583473500000000   0.5660200900000000  0.1413886900000000  0.4064839900000000   0.4339799100000000  0.6413886900000000  0.0935160100000000   0.8701931199999999  0.5039417100000000  0.0911734000000000   0.8777313100000000  0.7769489900000000  0.1016659200000000   0.3930733500000000  0.9984390300000000  0.2721023600000000   0.3930733500000000  0.5015609700000000  0.7721023600000000   0.3839155300000000  0.2569544200000000  0.2583473500000000   0.1298068800000000  0.0039417100000000  0.4088266000000000vasp-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     4     2     1 0.000 0.000 0.000