# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/48ea7c6b-6dc9-430a-b0c9-07d5efdeeae6/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 LiLa2OsO6 / P2_1/c (14) / materials id 12451](https://mdr.nims.go.jp/datasets/c4b89944-79f5-48be-9c31-875ba3a5d92f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Os</c><c>    190.20000000</c><c>     14.00000000</c><c>  PAW_PBE Os_pv 20Jan2003               </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 La Os   1.0     5.4962305599999999    0.0000000000000000   -0.0003851900000000     0.0000000000000000    5.5986399599999999    0.0000000000000000    -5.4592577100000002    0.0000000000000000    7.7908463299999999 Li O La Os   2  12   4   2Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7423937300000000  0.7159667700000000  0.5440798000000000   0.2576062700000000  0.2159667700000000  0.9559202000000000   0.2576062700000000  0.2840332300000000  0.4559202000000000   0.7423937300000000  0.7840332300000000  0.0440798000000000   0.3317926100000000  0.9881065400000000  0.2539098500000000   0.6682073900000001  0.4881065400000000  0.2460901500000000   0.1723532400000000  0.7007837000000000  0.9605648600000000   0.8276467600000000  0.2007837000000000  0.5394351399999999   0.8276467600000000  0.2992163000000000  0.0394351400000000   0.1723532400000000  0.7992163000000000  0.4605648600000000   0.3317926100000000  0.5118934600000000  0.7539098500000000   0.6682073900000001  0.0118934600000000  0.7460901500000000   0.2388935200000000  0.9476399000000000  0.7486026600000000   0.7611064800000000  0.4476399000000000  0.7513973400000000   0.2388935200000000  0.5523601000000000  0.2486026600000000   0.7611064800000000  0.0523601000000000  0.2513973400000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000vasp-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     3 0.000 0.000 0.000