# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2bacec2c-bd10-4ca0-8f0c-bd7500e4fdc1/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 Li3SbO4 / P2/c (13) / materials id 5769](https://mdr.nims.go.jp/datasets/593cd75f-4bfb-492d-9e0a-83d20cecc49c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     4 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>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li O Sb   1.0     5.1162546899999999    0.0000000000000000    0.0002012300000000     0.0000000000000000    6.0808766099999998    0.0000000000000000    -1.6307115200000000    0.0000000000000000    4.8531779899999998 Li O Sb   6   8   2Direct   0.5000000000000000  0.5728734100000000  0.2500000000000000   0.5000000000000000  0.4271265900000000  0.7500000000000000   0.0000000000000000  0.3888668700000000  0.2500000000000000   0.0000000000000000  0.6111331300000000  0.7500000000000000   0.5000000000000000  0.8523551000000000  0.7500000000000000   0.5000000000000000  0.1476449000000000  0.2500000000000000   0.2260818600000000  0.8970909000000000  0.9937998300000001   0.2462996400000000  0.3629061100000000  0.9787015900000000   0.2462996400000000  0.6370938900000001  0.4787015900000000   0.7537003600000001  0.6370938900000001  0.0212984100000000   0.7739181400000000  0.1029091000000000  0.0062001700000000   0.2260818600000000  0.1029091000000000  0.4937998300000000   0.7537003600000001  0.3629061100000000  0.5212984100000000   0.7739181400000000  0.8970909000000000  0.5062001699999998   0.0000000000000000  0.8554873700000000  0.2500000000000000   0.0000000000000000  0.1445126300000000  0.7500000000000000vasp-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     4     3     4 0.000 0.000 0.000