# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c0c84e70-ba29-445c-9993-5ad6d263f59c/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 KIn2F7 / P2_1/m (11) / materials id 27599](https://mdr.nims.go.jp/datasets/92249fd0-97d2-4b47-9789-fc908ddbc16f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</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>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_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 F K In   1.0     6.6694708199999999   -0.0000000100000000   -0.0013225700000000     0.0000000000000000    8.2201083199999996   -0.0000000300000000     0.0021146600000000   -0.0000000300000000   10.8470068899999994 F K In  28   4   8Direct   0.0615945500000000  0.5191949700000000  0.8938427900000000   0.9384054400000000  0.0191949800000000  0.1061572200000000   0.9384054500000000  0.4808050300000000  0.1061572100000000   0.0615945600000000  0.9808050200000000  0.8938427799999999   0.4384041400000000  0.5192072800000000  0.8938437400000000   0.5615958700000000  0.0192072900000000  0.1061562600000000   0.5615958599999999  0.4807927200000000  0.1061562600000000   0.4384041300000000  0.9807927100000000  0.8938437400000000   0.0615992400000000  0.5190481300000001  0.6061750100000001   0.9384007599999999  0.0190481500000000  0.3938249800000000   0.9384007599999999  0.4809518700000000  0.3938249900000000   0.0615992400000000  0.9809518500000000  0.6061750200000000   0.7499941700000000  0.7500000000000000  0.9896993900000000   0.2500058300000000  0.2500000000000000  0.0103006100000000   0.2499903000000000  0.7500000000000000  0.0840462200000000   0.7500097000000000  0.2500000000000000  0.9159537799999999   0.7500131999999999  0.7500000000000000  0.5103920700000000   0.2499868000000000  0.2500000000000000  0.4896079300000000   0.2499858800000000  0.7500000000000000  0.4161104400000000   0.7500141200000000  0.2500000000000000  0.5838895600000000   0.7499899800000001  0.9507005800000000  0.7500019300000000   0.2500100200000000  0.4507005700000000  0.2499980600000000   0.2500100200000000  0.0492994200000000  0.2499980700000000   0.7499899800000001  0.5492994300000000  0.7500019400000000   0.4384023700000000  0.9809421500000000  0.6061731600000000   0.5615976300000001  0.4809421600000000  0.3938268400000000   0.5615976300000001  0.0190578500000000  0.3938268400000000   0.4384023700000000  0.5190578400000000  0.6061731600000000   0.2499794800000000  0.7500000000000000  0.7499679200000000   0.7500205200000000  0.2500000000000000  0.2500320800000000   0.7500890800000000  0.7500000000000000  0.2500184400000000   0.2499109200000000  0.2500000000000000  0.7499815599999999   0.7499957700000000  0.5033456599999999  0.9418548600000000   0.2500042400000000  0.0033456800000000  0.0581451500000000   0.2500042300000000  0.4966543400000000  0.0581451400000000   0.7499957600000000  0.9966543200000000  0.9418548500000000   0.7499983100000001  0.9966518500000000  0.5581531399999999   0.2500016900000000  0.4966518300000000  0.4418468400000000   0.2500016900000000  0.0033481500000000  0.4418468600000000   0.7499983100000001  0.5033481700000000  0.5581531600000000vasp-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     3     2     2 0.000 0.000 0.000