# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/61b39b7c-0374-4581-9600-451aecd4d70e/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 Cs2Li3GaO4 / Ibam (72) / materials id 555140](https://mdr.nims.go.jp/datasets/6890eb22-eb0f-482b-8882-64d66a0a522b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  32</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 Cs Li Ga O   1.0     5.0024183600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9496627400000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.6892936400000007 Cs Li Ga O   8  12   4  16Direct   0.2384478300000000  0.8722614300000000  0.0000000000000000   0.7615521700000000  0.1277385700000000  0.0000000000000000   0.2615521700000000  0.3722614300000000  0.0000000000000000   0.7384478300000000  0.6277385700000000  0.0000000000000000   0.7384478300000000  0.3722614300000000  0.5000000000000000   0.2615521700000000  0.6277385700000000  0.5000000000000000   0.7615521700000000  0.8722614300000000  0.5000000000000000   0.2384478300000000  0.1277385700000000  0.5000000000000000   0.0000000000000000  0.2404016600000000  0.7500000000000000   0.0000000000000000  0.2404016600000000  0.2500000000000000   0.0000000000000000  0.7595983400000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.7595983400000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.7404016600000001  0.2500000000000000   0.5000000000000000  0.7404016600000001  0.7500000000000000   0.5000000000000000  0.2595983400000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.2595983400000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.2662542400000000  0.8816422100000000  0.6746805300000001   0.7337457600000000  0.8816422100000000  0.8253194699999999   0.2662542400000000  0.1183577900000000  0.1746805300000000   0.7337457600000000  0.8816422100000000  0.1746805300000000   0.7337457600000000  0.1183577900000000  0.3253194700000000   0.2662542400000000  0.8816422100000000  0.3253194700000000   0.2662542400000000  0.1183577900000000  0.8253194699999999   0.7337457600000000  0.1183577900000000  0.6746805300000001   0.7662542400000000  0.3816422100000000  0.1746805300000000   0.2337457600000000  0.3816422100000000  0.3253194700000000   0.7662542400000000  0.6183577900000000  0.6746805300000001   0.2337457600000000  0.3816422100000000  0.6746805300000001   0.2337457600000000  0.6183577900000000  0.8253194699999999   0.7662542400000000  0.3816422100000000  0.8253194699999999   0.7662542400000000  0.6183577900000000  0.3253194700000000   0.2337457600000000  0.6183577900000000  0.1746805300000000vasp-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     2     2 0.000 0.000 0.000