# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ea59fd69-eb8a-4113-8ffb-d46631925327/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 Li6Hf2O7 / C2/c (15) / materials id 772185](https://mdr.nims.go.jp/datasets/c40fd220-8664-4149-bd95-da27d99f5039)

## 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>  16</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Hf O   1.0    10.3234821599999993    0.0000000000000000   -0.0015478300000000     0.0000000000000000    5.9221438500000003    0.0000000000000000    -1.8066972800000001    0.0000000000000000    9.8973801100000003 Li Hf O  24   8  28Direct   0.7937325800000000  0.1300498300000000  0.1063697500000000   0.7937325800000000  0.8699501700000000  0.6063697500000000   0.5624120500000001  0.3560059600000000  0.0876217000000000   0.5662151900000000  0.9007880600000000  0.1035171300000000   0.5624120500000001  0.6439940399999999  0.5876217000000000   0.5662151900000000  0.0992119400000000  0.6035171300000000   0.9337848100000000  0.4007880600000000  0.3964828700000000   0.9375879499999999  0.8560059600000001  0.4123783000000000   0.9337848100000000  0.5992119400000000  0.8964828700000000   0.9375879499999999  0.1439940400000000  0.9123783000000000   0.7062674200000000  0.6300498299999999  0.3936302500000000   0.7062674200000000  0.3699501700000000  0.8936302500000000   0.2937325800000000  0.6300498299999999  0.1063697500000000   0.2937325800000000  0.3699501700000000  0.6063697500000000   0.0624120500000000  0.8560059600000001  0.0876217000000000   0.0662151900000000  0.4007880600000000  0.1035171300000000   0.0624120500000000  0.1439940400000000  0.5876217000000000   0.0662151900000000  0.5992119400000000  0.6035171300000000   0.4337848100000000  0.9007880600000000  0.3964828700000000   0.4375879500000000  0.3560059600000000  0.4123783000000000   0.4337848100000000  0.0992119400000000  0.8964828700000000   0.4375879500000000  0.6439940399999999  0.9123783000000000   0.2062674200000000  0.1300498300000000  0.3936302500000000   0.2062674200000000  0.8699501700000000  0.8936302500000000   0.6837187200000000  0.1217030400000000  0.3654892500000000   0.6837187200000000  0.8782969600000000  0.8654892500000000   0.8162812800000000  0.6217030400000000  0.1345107500000000   0.8162812800000000  0.3782969600000000  0.6345107500000000   0.1837187200000000  0.6217030400000000  0.3654892500000000   0.1837187200000000  0.3782969600000000  0.8654892500000000   0.3162812800000000  0.1217030400000000  0.1345107500000000   0.3162812800000000  0.8782969600000000  0.6345107500000000   0.7500071800000000  0.8858805100000000  0.2458885900000000   0.6331755900000000  0.6329900800000000  0.0018618300000000   0.7500071800000000  0.1141194900000000  0.7458885900000001   0.6331755900000000  0.3670099200000000  0.5018618300000000   0.6216577800000000  0.8773697200000000  0.4783757300000000   0.5000000000000000  0.1498390300000000  0.2500000000000000   0.6216577800000000  0.1226302800000000  0.9783757300000000   0.8783422200000000  0.3773697200000000  0.0216242700000000   0.5000000000000000  0.8501609700000000  0.7500000000000000   0.8783422200000000  0.6226302800000000  0.5216242700000000   0.8668244100000000  0.1329900800000000  0.4981381700000000   0.7499928200000000  0.3858805100000000  0.2541114100000000   0.8668244100000000  0.8670099200000000  0.9981381700000000   0.7499928200000000  0.6141194900000000  0.7541114100000000   0.2500071800000000  0.3858805100000000  0.2458885900000000   0.1331755900000000  0.1329900800000000  0.0018618300000000   0.2500071800000000  0.6141194900000000  0.7458885900000001   0.1331755900000000  0.8670099200000000  0.5018618300000000   0.1216577800000000  0.3773697200000000  0.4783757300000000   0.0000000000000000  0.6498390300000000  0.2500000000000000   0.1216577800000000  0.6226302800000000  0.9783757300000000   0.3783422200000000  0.8773697200000000  0.0216242700000000   0.0000000000000000  0.3501609700000000  0.7500000000000000   0.3783422200000000  0.1226302800000000  0.5216242700000000   0.3668244100000000  0.6329900800000000  0.4981381700000000   0.2499928200000000  0.8858805100000000  0.2541114100000000   0.3668244100000000  0.3670099200000000  0.9981381700000000   0.2499928200000000  0.1141194900000000  0.7541114100000000vasp-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