# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e302ef46-3d81-401a-b2b0-ea434ee46d16/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 NaCaNb2O6F / Imma (74) / materials id 42255](https://mdr.nims.go.jp/datasets/444c7ed3-9728-4b41-9471-08f0eaeaa7d6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  48</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 = 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 Ca F Na Nb O   1.0     7.3558636300000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4578543899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4739366599999997 Ca F Na Nb O   4   4   4   8  24Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.6157791500000001   0.5000000000000000  0.7500000000000000  0.8842208499999999   0.5000000000000000  0.2500000000000000  0.1157791500000000   0.0000000000000000  0.2500000000000000  0.3842208500000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.3019759800000000  0.9411913199999999  0.3768722700000000   0.5000000000000000  0.7500000000000000  0.5643387399999999   0.6980240200000001  0.9411913199999999  0.3768722700000000   0.3019759800000000  0.5588086800000001  0.3768722700000000   0.6980240200000001  0.0588086800000000  0.6231277300000000   0.0000000000000000  0.7500000000000000  0.9356612600000001   0.6980240200000001  0.5588086800000001  0.3768722700000000   0.5000000000000000  0.7500000000000000  0.1767618500000000   0.3019759800000000  0.0588086800000000  0.6231277300000000   0.6980240200000001  0.4411913200000000  0.6231277300000000   0.3019759800000000  0.4411913200000000  0.6231277300000000   0.0000000000000000  0.7500000000000000  0.3232381500000000   0.8019759800000000  0.4411913200000000  0.8768722700000000   0.0000000000000000  0.2500000000000000  0.0643387400000000   0.1980240200000000  0.4411913200000000  0.8768722700000000   0.8019759800000000  0.0588086800000000  0.8768722700000000   0.1980240200000000  0.5588086800000001  0.1231277300000000   0.5000000000000000  0.2500000000000000  0.4356612600000000   0.1980240200000000  0.0588086800000000  0.8768722700000000   0.0000000000000000  0.2500000000000000  0.6767618500000000   0.8019759800000000  0.5588086800000001  0.1231277300000000   0.1980240200000000  0.9411913199999999  0.1231277300000000   0.8019759800000000  0.9411913199999999  0.1231277300000000   0.5000000000000000  0.2500000000000000  0.8232381500000000vasp-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     2 0.000 0.000 0.000