# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/100ef8cf-0ffe-4893-930f-5a9c7b7ddfb3/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 KTeOF3 / P4_2/n (86) / materials id 559932](https://mdr.nims.go.jp/datasets/845883a8-13fc-4d31-bfd0-b6966c32634e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  48</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 O F   1.0    10.1476032000000007   -0.0000000800000000    0.0000000000000000     0.0000000800000000   10.1476032000000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9041591799999997 K Te O F   8   8   8  24Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.8679071200000000  0.6548297100000000  0.2122033400000000   0.6548297100000000  0.1320928800000000  0.7877966600000000   0.6320928800000001  0.8451702900000000  0.2877966600000000   0.8451702900000000  0.3679071200000000  0.7122033400000001   0.3451702900000000  0.8679071200000000  0.7877966600000000   0.1548297100000000  0.6320928800000001  0.7122033400000001   0.1320928800000000  0.3451702900000000  0.2122033400000000   0.3679071200000000  0.1548297100000000  0.2877966600000000   0.7214269000000000  0.2541310200000000  0.5975585700000000   0.7785731000000000  0.2458689800000000  0.9024414300000000   0.2541310200000000  0.2785731000000000  0.4024414300000000   0.7541310200000000  0.7785731000000000  0.0975585700000000   0.2214269000000000  0.7541310200000000  0.9024414300000000   0.2458689800000000  0.2214269000000000  0.0975585700000000   0.2785731000000000  0.7458689800000000  0.5975585700000000   0.7458689800000000  0.7214269000000000  0.4024414300000000   0.7376944999999999  0.5131186300000000  0.1468715900000000   0.1843270700000000  0.9939720800000000  0.7616608600000000   0.7623055000000000  0.9868813700000000  0.3531284100000000   0.0060279200000000  0.1843270700000000  0.2383391400000000   0.0131186300000000  0.7623055000000000  0.6468715899999999   0.2623055000000000  0.4868813700000000  0.1468715900000000   0.4939720800000000  0.3156729300000000  0.2616608600000000   0.3156729300000000  0.5060279200000000  0.7383391400000000   0.6394135800000000  0.0609059400000000  0.0275958800000000   0.8156729300000000  0.0060279200000000  0.7616608600000000   0.3605864200000000  0.9390940600000000  0.0275958800000000   0.9390940600000000  0.6394135800000000  0.9724041200000000   0.1394135800000000  0.5609059400000000  0.4724041200000000   0.4390940600000000  0.1394135800000000  0.5275958800000000   0.5609059400000000  0.8605864200000000  0.5275958800000000   0.9868813700000000  0.2376945000000000  0.6468715899999999   0.8605864200000000  0.4390940600000000  0.4724041200000000   0.0609059400000000  0.3605864200000000  0.9724041200000000   0.5060279200000000  0.6843270699999999  0.2616608600000000   0.5131186300000000  0.2623055000000000  0.8531284100000001   0.4868813700000000  0.7376944999999999  0.8531284100000001   0.2376945000000000  0.0131186300000000  0.3531284100000000   0.9939720800000000  0.8156729300000000  0.2383391400000000   0.6843270699999999  0.4939720800000000  0.7383391400000000vasp-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     2 0.000 0.000 0.000