# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a6e024fd-4619-4ea1-bbc3-f1bfcab6d34d/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 Li6Zr2O7 / C2/c (15) / materials id 5418](https://mdr.nims.go.jp/datasets/dd00f113-a58e-4b6d-9bfa-30057462e445)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>  16</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 Zr   1.0    10.3893441000000006    0.0000000000000000    0.0077264100000000     0.0000000000000000    5.9636860100000000    0.0000000000000000    -1.8134317799999999    0.0000000000000000    9.9886572900000008 Li O Zr  24  28   8Direct   0.0610201700000000  0.6440289900000000  0.5869132100000001   0.4389798300000000  0.1440289900000000  0.9130867900000000   0.4389798300000000  0.8559710100000000  0.4130867900000000   0.4330754700000000  0.6001609200000000  0.8972067800000000   0.2936573500000000  0.1289405100000000  0.1057719200000000   0.2063426500000000  0.6289405100000001  0.3942280800000000   0.2063426500000000  0.3710594900000000  0.8942280800000000   0.2936573500000000  0.8710594899999999  0.6057719200000000   0.4330754700000000  0.3998390800000000  0.3972067800000000   0.0669245300000000  0.8998390800000000  0.1027932200000000   0.0669245300000000  0.1001609200000000  0.6027932200000000   0.0610201700000000  0.3559710100000000  0.0869132100000000   0.5610201699999999  0.1440289900000000  0.5869132100000001   0.9389798300000000  0.6440289900000000  0.9130867900000000   0.9389798300000000  0.3559710100000000  0.4130867900000000   0.9330754700000000  0.1001609200000000  0.8972067800000000   0.7936573500000000  0.6289405100000001  0.1057719200000000   0.7063426500000001  0.1289405100000000  0.3942280800000000   0.7063426500000001  0.8710594899999999  0.8942280800000000   0.7936573500000000  0.3710594900000000  0.6057719200000000   0.9330754700000000  0.8998390800000000  0.3972067800000000   0.5669245300000000  0.3998390800000000  0.1027932200000000   0.5669245300000000  0.6001609200000000  0.6027932200000000   0.5610201699999999  0.8559710100000000  0.0869132100000000   0.2526917900000000  0.3854941600000000  0.2559870300000000   0.2473082100000000  0.8854941600000000  0.2440129700000000   0.2473082100000000  0.1145058400000000  0.7440129700000000   0.2526917900000000  0.6145058400000001  0.7559870300000000   0.0000000000000000  0.1542464200000000  0.2500000000000000   0.0000000000000000  0.8457535800000000  0.7500000000000000   0.1323815100000000  0.3684729200000000  0.5020787500000000   0.3676184900000000  0.8684729200000000  0.9979212500000000   0.3676184900000000  0.1315270800000000  0.4979212500000000   0.1323815100000000  0.6315270800000000  0.0020787500000000   0.3786056300000000  0.3765399200000000  0.0208506400000000   0.1213943700000000  0.8765399200000000  0.4791493600000000   0.1213943700000000  0.1234600800000000  0.9791493600000000   0.3786056300000000  0.6234600800000001  0.5208506399999999   0.7526917900000000  0.8854941600000000  0.2559870300000000   0.7473082099999999  0.3854941600000000  0.2440129700000000   0.7473082099999999  0.6145058400000001  0.7440129700000000   0.7526917900000000  0.1145058400000000  0.7559870300000000   0.5000000000000000  0.6542464200000000  0.2500000000000000   0.5000000000000000  0.3457535800000000  0.7500000000000000   0.6323815100000000  0.8684729200000000  0.5020787500000000   0.8676184900000000  0.3684729200000000  0.9979212500000000   0.8676184900000000  0.6315270800000000  0.4979212500000000   0.6323815100000000  0.1315270800000000  0.0020787500000000   0.8786056300000000  0.8765399200000000  0.0208506400000000   0.6213943700000000  0.3765399200000000  0.4791493600000000   0.6213943700000000  0.6234600800000001  0.9791493600000000   0.8786056300000000  0.1234600800000000  0.5208506399999999   0.1835882200000000  0.8796737100000001  0.8654873400000000   0.3164117800000000  0.3796737100000000  0.6345126600000000   0.3164117800000000  0.6203262899999999  0.1345126600000000   0.1835882200000000  0.1203262900000000  0.3654873400000000   0.6835882200000001  0.3796737100000000  0.8654873400000000   0.8164117800000000  0.8796737100000001  0.6345126600000000   0.8164117800000000  0.1203262900000000  0.1345126600000000   0.6835882200000001  0.6203262899999999  0.3654873400000000vasp-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     2     3     2 0.000 0.000 0.000