# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9a8f1ac8-2afb-4b3b-bd3f-9a7fb016424e/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 NaY2F7 / C2/m (12) / materials id 675778](https://mdr.nims.go.jp/datasets/40d058c5-473f-43bf-be67-85a6dfc4bb57)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  84</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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na Y F   1.0     6.7675130000000001    0.0000000000000000   -0.0439043600000000     0.0000000000000000    3.9073432100000001    0.0000000000000000    -2.1874743400000001    0.0000000000000000   10.5905802900000001 Na Y F   2   4  14Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.9313012899999999  0.0000000000000000  0.7942160100000000   0.0686987100000000  0.0000000000000000  0.2057839900000000   0.4313012900000000  0.5000000000000000  0.7942160100000000   0.5686987100000001  0.5000000000000000  0.2057839900000000   0.2793349100000000  0.0000000000000000  0.8383093900000000   0.4185975800000000  0.0000000000000000  0.2554502400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7206650900000000  0.0000000000000000  0.1616906100000000   0.8644793100000000  0.0000000000000000  0.5937614300000000   0.1355206900000000  0.0000000000000000  0.4062385700000000   0.5814024200000000  0.0000000000000000  0.7445497599999999   0.7793349100000000  0.5000000000000000  0.8383093900000000   0.9185975800000000  0.5000000000000000  0.2554502400000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2206650900000000  0.5000000000000000  0.1616906100000000   0.3644793100000000  0.5000000000000000  0.5937614300000000   0.6355206900000000  0.5000000000000000  0.4062385700000000   0.0814024200000000  0.5000000000000000  0.7445497599999999vasp-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     5     2 0.000 0.000 0.000