# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/31bd98e9-1089-4186-97e3-ee5e2891dd48/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 LiSiBiO4 / Pnma (62) / materials id 752501](https://mdr.nims.go.jp/datasets/fc2a10f9-16af-4163-8d9c-8ed78355eda8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  64</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/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 Si Bi O   1.0     8.7812873299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.0130094300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7202103299999996 Li Si Bi O   4   4   4  16Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6878349400000000  0.7500000000000000  0.9065039400000000   0.1878349400000000  0.7500000000000000  0.5934960600000000   0.8121650600000000  0.2500000000000000  0.4065039400000000   0.3121650600000000  0.2500000000000000  0.0934960600000000   0.6613130800000000  0.2500000000000000  0.8690187500000000   0.1613130800000000  0.2500000000000000  0.6309812500000000   0.8386869200000000  0.7500000000000000  0.3690187500000000   0.3386869200000000  0.7500000000000000  0.1309812500000000   0.1308155600000000  0.2500000000000000  0.0128874200000000   0.9002479500000000  0.2500000000000000  0.6660034400000000   0.1452898800000000  0.9373637400000000  0.7484285100000000   0.1452898800000000  0.5626362600000000  0.7484285100000000   0.6452898800000000  0.9373637400000000  0.7515714900000000   0.6452898800000000  0.5626362600000000  0.7515714900000000   0.4002479500000000  0.2500000000000000  0.8339965600000000   0.6308155600000001  0.2500000000000000  0.4871125800000000   0.3691844400000000  0.7500000000000000  0.5128874200000000   0.5997520500000000  0.7500000000000000  0.1660034400000000   0.8547101200000000  0.4373637400000000  0.2515714900000000   0.8547101200000000  0.0626362600000000  0.2515714900000000   0.3547101200000000  0.0626362600000000  0.2484285100000000   0.3547101200000000  0.4373637400000000  0.2484285100000000   0.8691844399999999  0.7500000000000000  0.9871125800000000   0.0997520500000000  0.7500000000000000  0.3339965600000000vasp-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     3 0.000 0.000 0.000