# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0feff97c-fd74-423e-9be8-6b5376ba0aa4/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 Li2Ca3Be3Si3(O6F)2 / I2_13 (199) / materials id 560036](https://mdr.nims.go.jp/datasets/634ffff6-5b61-41bd-86ed-48e920474153)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Ca Be Si O F   1.0    12.8375871000000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.8375871000000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.8375871000000004 Li Ca Be Si O F  16  24  24  24  96  16Direct   0.7701235300000000  0.7298764700000000  0.2701235300000000   0.2298764700000000  0.7701235300000000  0.2701235300000000   0.2298764700000000  0.2298764700000000  0.2298764700000000   0.4781546200000000  0.4781546200000000  0.4781546200000000   0.4781546200000000  0.5218453800000000  0.0218453800000000   0.0218453800000000  0.5218453800000000  0.9781546200000000   0.2701235300000000  0.7701235300000000  0.7298764700000000   0.0218453800000000  0.4781546200000000  0.5218453800000000   0.2701235300000000  0.2298764700000000  0.7701235300000000   0.7298764700000000  0.2701235300000000  0.7701235300000000   0.7298764700000000  0.7298764700000000  0.7298764700000000   0.9781546200000000  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0.1050556400000000  0.6050556400000000  0.8949443600000000   0.3550091100000000  0.1449908900000000  0.8550091100000000   0.8949443600000000  0.8949443600000000  0.8949443600000000   0.8949443600000000  0.1050556400000000  0.6050556400000000   0.6050556400000000  0.8949443600000000  0.1050556400000000   0.6449908900000000  0.6449908900000000  0.6449908900000000   0.6449908900000000  0.3550091100000000  0.8550091100000000   0.8550091100000000  0.3550091100000000  0.1449908900000000   0.6050556400000000  0.1050556400000000  0.3949443600000000vasp-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     2     2 0.000 0.000 0.000