# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9d27a924-0b95-4b3a-a085-3ed7d2a807e1/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 NaAlCdF6 / Pnma (62) / materials id 555048](https://mdr.nims.go.jp/datasets/c6037d86-7ddb-4d4d-a4d7-f73566e34ca0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  12</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  72</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/POSCAR-unitcell Na Al Cd F   1.0    12.4722477600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.6556220599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9855485099999992 Na Al Cd F   4   4   4  24Direct   0.9140107500000000  0.7500000000000000  0.1761652200000000   0.4140107500000000  0.7500000000000000  0.3238347800000000   0.0859892500000000  0.2500000000000000  0.8238347800000000   0.5859892500000000  0.2500000000000000  0.6761652200000000   0.8358551800000000  0.7500000000000000  0.8191068000000000   0.1641448200000000  0.2500000000000000  0.1808932000000000   0.3358551800000000  0.7500000000000000  0.6808932000000000   0.6641448200000000  0.2500000000000000  0.3191068000000000   0.3796146500000000  0.2500000000000000  0.0002696700000000   0.8796146499999999  0.2500000000000000  0.4997303300000000   0.6203853500000001  0.7500000000000000  0.9997303300000000   0.1203853500000000  0.7500000000000000  0.5002696700000000   0.6447199500000000  0.2500000000000000  0.1376001600000000   0.4577654000000000  0.7500000000000000  0.0979393600000000   0.1447199500000000  0.2500000000000000  0.3623998400000000   0.0251028500000000  0.2500000000000000  0.1471839300000000   0.1985236200000000  0.2500000000000000  0.0044869200000000   0.8087019200000000  0.2500000000000000  0.2866475100000000   0.3552800500000000  0.7500000000000000  0.8623998400000000   0.5422346000000000  0.2500000000000000  0.9020606400000000   0.8552800500000000  0.7500000000000000  0.6376001600000001   0.8339115100000000  0.2500000000000000  0.8121007500000000   0.5251028500000000  0.2500000000000000  0.3528160700000000   0.3339115100000000  0.2500000000000000  0.6878992500000001   0.1660884900000000  0.7500000000000000  0.1878992500000000   0.6912980799999999  0.7500000000000000  0.7866475100000000   0.4748971500000000  0.7500000000000000  0.6471839300000000   0.0422346000000000  0.2500000000000000  0.5979393600000000   0.9577654000000000  0.7500000000000000  0.4020606400000000   0.8014763800000000  0.7500000000000000  0.9955130800000001   0.1912980800000000  0.7500000000000000  0.7133524900000000   0.6985236200000000  0.2500000000000000  0.4955130800000000   0.6660884899999999  0.7500000000000000  0.3121007500000000   0.3014763800000000  0.7500000000000000  0.5044869199999999   0.9748971500000000  0.7500000000000000  0.8528160700000000   0.3087019200000000  0.2500000000000000  0.2133524900000000vasp-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     2     5     2 0.000 0.000 0.000