# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ab91e95c-ee16-4542-aded-d44a06b42976/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 Cs2NaAl3F12 / R-3m (166) / materials id 12309](https://mdr.nims.go.jp/datasets/44ecd161-94c3-4617-8b9f-f8f2e8a6db96)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   3</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   9</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   6</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 F Na Al Cs   1.0     7.0535750600000000    0.0000000000000000    0.0000000000000000    -3.5267875200000001    6.1085751799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.1571496000000003 F Na Al Cs  36   3   9   6Direct   0.3140239600000000  0.1570119800000000  0.0695292900000000   0.8429880199999999  0.1570119800000000  0.0695292900000000   0.8429880199999999  0.6859760400000000  0.0695292900000000   0.8236786500000000  0.6473572900000000  0.2638040500000000   0.3526427100000000  0.1763213500000000  0.2638040500000000   0.8236786500000000  0.1763213500000000  0.2638040500000000   0.5412861099999999  0.4587138900000000  0.1616229800000000   0.9174277900000000  0.4587138900000000  0.1616229800000000   0.5412861099999999  0.0825722100000000  0.1616229800000000   0.1253805600000000  0.2507611200000000  0.1717103500000000   0.1253805600000000  0.8746194400000000  0.1717103500000000   0.7492388800000001  0.8746194400000000  0.1717103500000000   0.9806906300000000  0.4903453100000000  0.4028626200000000   0.5096546900000001  0.4903453100000000  0.4028626200000000   0.5096546900000001  0.0193093700000000  0.4028626200000000   0.4903453100000000  0.9806906300000000  0.5971373799999999   0.0193093700000000  0.5096546900000001  0.5971373799999999   0.4903453100000000  0.5096546900000001  0.5971373799999999   0.2079527700000000  0.7920472300000000  0.4949563100000000   0.5840944500000000  0.7920472300000000  0.4949563100000000   0.2079527700000000  0.4159055500000000  0.4949563100000000   0.7920472300000000  0.5840944500000000  0.5050436899999999   0.7920472300000000  0.2079527700000000  0.5050436899999999   0.4159055500000000  0.2079527700000000  0.5050436899999999   0.6473572900000000  0.8236786500000000  0.7361959499999999   0.1763213500000000  0.8236786500000000  0.7361959499999999   0.1763213500000000  0.3526427100000000  0.7361959499999999   0.1570119800000000  0.3140239600000000  0.9304707100000000   0.6859760400000000  0.8429880199999999  0.9304707100000000   0.1570119800000000  0.8429880199999999  0.9304707100000000   0.8746194400000000  0.1253805600000000  0.8282896500000000   0.2507611200000000  0.1253805600000000  0.8282896500000000   0.8746194400000000  0.7492388800000001  0.8282896500000000   0.4587138900000000  0.9174277900000000  0.8383770200000000   0.4587138900000000  0.5412861099999999  0.8383770200000000   0.0825722100000000  0.5412861099999999  0.8383770200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.8333333300000000  0.1666666700000000  0.1666666700000000   0.3333333300000000  0.1666666700000000  0.1666666700000000   0.8333333300000000  0.6666666700000000  0.1666666700000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.1666666700000000  0.8333333300000000  0.8333333300000000   0.6666666700000000  0.8333333300000000  0.8333333300000000   0.1666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.0445193200000000   0.3333333300000000  0.6666666700000000  0.2888140100000000   0.0000000000000000  0.0000000000000000  0.3778526500000000   0.0000000000000000  0.0000000000000000  0.6221473500000000   0.6666666700000000  0.3333333300000000  0.7111859899999999   0.6666666700000000  0.3333333300000000  0.9554806800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     3     1 0.000 0.000 0.000