# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2c8d1dd2-e0b8-4bdb-ba1f-f2b9a3c50c75/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 K3Cu5O4 / P2_1/c (14) / materials id 10914](https://mdr.nims.go.jp/datasets/c6c012ef-5815-4b21-826d-8871db23bd63)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>  40</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 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 O K Cu   1.0     9.5059161000000003    0.0000000000000000   -0.0070910800000000     0.0000000000000000    7.1114910399999998    0.0000000000000000    -4.0839956099999997    0.0000000000000000   13.1503305699999995 O K Cu  16  12  20Direct   0.1120754400000000  0.4267791700000000  0.4012358300000000   0.9805968400000000  0.5589260800000000  0.8747933000000000   0.9805968400000000  0.9410739200000000  0.3747933000000000   0.0194031600000000  0.0589260800000000  0.6252067000000000   0.0194031600000000  0.4410739200000000  0.1252067000000000   0.3644994900000000  0.8419922300000000  0.6150663800000000   0.6355005100000000  0.3419922300000000  0.8849336200000000   0.6355005100000000  0.1580077700000000  0.3849336200000000   0.3644994900000000  0.6580077700000000  0.1150663800000000   0.4951585900000000  0.3221130200000000  0.6084120000000000   0.5048414100000000  0.8221130200000000  0.8915880000000000   0.5048414100000000  0.6778869800000000  0.3915880000000000   0.8879245600000000  0.9267791700000000  0.0987641700000000   0.8879245600000000  0.5732208300000000  0.5987641699999999   0.1120754400000000  0.0732208300000000  0.9012358300000000   0.4951585900000000  0.1778869800000000  0.1084120000000000   0.8259290800000000  0.5754771599999999  0.3935673100000000   0.1740709200000000  0.0754771600000000  0.1064326900000000   0.1740709200000000  0.4245228400000000  0.6064326900000000   0.8259290800000000  0.9245228400000000  0.8935673100000000   0.7656451100000000  0.2708072000000000  0.0850489900000000   0.2343548900000000  0.7708072000000000  0.4149510100000000   0.2343548900000000  0.7291928000000000  0.9149510100000000   0.7656451100000000  0.2291928000000000  0.5850489900000000   0.3975960900000000  0.1666260300000000  0.9063984899999999   0.6024039100000000  0.8333739700000000  0.0936015100000000   0.6024039100000000  0.6666260300000000  0.5936015100000001   0.3975960900000000  0.3333739700000000  0.4063984900000000   0.1946210400000000  0.9529076200000000  0.6256595000000000   0.8053789600000000  0.4529076200000000  0.8743405000000000   0.8053789600000000  0.0470923800000000  0.3743405000000000   0.1946210400000000  0.5470923800000000  0.1256595000000000   0.9498471700000000  0.6847934800000000  0.1130308200000000   0.0501528300000000  0.1847934800000000  0.3869691800000000   0.0501528300000000  0.3152065200000000  0.8869691800000000   0.4356357100000000  0.6676394100000000  0.2546970600000000   0.5643642900000000  0.1676394100000000  0.2453029400000000   0.5643642900000000  0.3323605900000000  0.7453029400000000   0.4356357100000000  0.8323605900000000  0.7546970600000000   0.0656912800000000  0.4389695700000000  0.2636985200000000   0.9343087200000000  0.9389695700000000  0.2363014800000000   0.9343087200000000  0.5610304300000000  0.7363014800000001   0.0656912800000000  0.0610304300000000  0.7636985199999999   0.4342600700000000  0.4157252900000000  0.1154532100000000   0.5657399300000000  0.9157252900000000  0.3845467900000000   0.5657399300000000  0.5842747100000000  0.8845467900000000   0.4342600700000000  0.0842747100000000  0.6154532100000000   0.9498471700000000  0.8152065200000000  0.6130308200000000vasp-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     3     1 0.000 0.000 0.000