# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4f8d3761-14c4-47e0-9e4b-296a593737ed/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 K2Li14Zr3O14 / Immm (71) / materials id 17208](https://mdr.nims.go.jp/datasets/13e9e112-0e7e-40f4-89a8-b179d7a5bb5e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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>  12</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li O K Zr   1.0     7.2630640000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7608604300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4202002599999997 Li O K Zr  28  28   4   6Direct   0.7713396400000000  0.8401725700000000  0.3644327800000000   0.7286603600000000  0.3401725700000000  0.1355672200000000   0.2286603600000000  0.1598274300000000  0.3644327800000000   0.2713396400000000  0.6598274300000000  0.1355672200000000   0.7713396400000000  0.1598274300000000  0.3644327800000000   0.5000000000000000  0.3462073300000000  0.0000000000000000   0.5000000000000000  0.6537926700000001  0.0000000000000000   0.5000000000000000  0.6422229699999999  0.2701949900000000   0.0000000000000000  0.8577770300000001  0.2298050100000000   0.0000000000000000  0.1422229700000000  0.2298050100000000   0.5000000000000000  0.3577770300000000  0.2701949900000000   0.2286603600000000  0.8401725700000000  0.3644327800000000   0.7286603600000000  0.6598274300000000  0.1355672200000000   0.2713396400000000  0.3401725700000000  0.1355672200000000   0.2713396400000000  0.3401725700000000  0.8644327800000000   0.2286603600000000  0.8401725700000000  0.6355672200000000   0.7286603600000000  0.6598274300000000  0.8644327800000000   0.7713396400000000  0.1598274300000000  0.6355672200000000   0.2713396400000000  0.6598274300000000  0.8644327800000000   0.0000000000000000  0.8462073300000000  0.5000000000000000   0.0000000000000000  0.1537926700000000  0.5000000000000000   0.0000000000000000  0.1422229700000000  0.7701949900000000   0.5000000000000000  0.3577770300000000  0.7298050100000000   0.5000000000000000  0.6422229699999999  0.7298050100000000   0.0000000000000000  0.8577770300000001  0.7701949900000000   0.7286603600000000  0.3401725700000000  0.8644327800000000   0.2286603600000000  0.1598274300000000  0.6355672200000000   0.7713396400000000  0.8401725700000000  0.6355672200000000   0.5000000000000000  0.1794187900000000  0.3720326500000000   0.5000000000000000  0.7904739400000000  0.1292931700000000   0.5000000000000000  0.2095260600000000  0.1292931700000000   0.0000000000000000  0.7095260600000000  0.3707068300000000   0.0000000000000000  0.2904739400000000  0.3707068300000000   0.7855013399999999  0.0000000000000000  0.2444676900000000   0.2855013400000000  0.5000000000000000  0.2555323100000000   0.7144986600000001  0.5000000000000000  0.2555323100000000   0.2144986600000000  0.0000000000000000  0.2444676900000000   0.7129376900000000  0.5000000000000000  0.0000000000000000   0.2870623100000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.8205812100000001  0.3720326500000000   0.0000000000000000  0.6794187899999999  0.1279673500000000   0.0000000000000000  0.3205812100000000  0.1279673500000000   0.0000000000000000  0.6794187899999999  0.8720326500000000   0.0000000000000000  0.2904739400000000  0.6292931700000000   0.0000000000000000  0.7095260600000000  0.6292931700000000   0.5000000000000000  0.2095260600000000  0.8707068300000000   0.5000000000000000  0.7904739400000000  0.8707068300000000   0.2855013400000000  0.5000000000000000  0.7444676900000000   0.7855013399999999  0.0000000000000000  0.7555323100000000   0.2144986600000000  0.0000000000000000  0.7555323100000000   0.7144986600000001  0.5000000000000000  0.7444676900000000   0.2129376900000000  0.0000000000000000  0.5000000000000000   0.7870623100000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.3205812100000000  0.8720326500000000   0.5000000000000000  0.1794187900000000  0.6279673500000000   0.5000000000000000  0.8205812100000001  0.6279673500000000   0.7607791600000000  0.0000000000000000  0.0000000000000000   0.2392208400000000  0.0000000000000000  0.0000000000000000   0.2607791600000000  0.5000000000000000  0.5000000000000000   0.7392208400000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2717875000000000   0.5000000000000000  0.0000000000000000  0.2282125000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7717875000000000   0.0000000000000000  0.5000000000000000  0.7282124999999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3     2 0.000 0.000 0.000