# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5dd5c083-3077-4844-8538-874a994b2fb5/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 NaTeH6O6F / R3 (146) / materials id 633158](https://mdr.nims.go.jp/datasets/3e3d1cc7-0d34-403c-923b-f18e2188a050)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   3</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  18</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  18</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   3</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 Te H O F   1.0     6.0170425200000004    0.0000000000000000    0.0000000000000000    -3.0085212600000002    5.2109116699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.1784527100000002 Na Te H O F   3   3  18  18   3Direct   0.3333333300000000  0.6666666700000000  0.2934430000000000   0.0000000000000000  0.0000000000000000  0.6267763300000000   0.6666666700000000  0.3333333300000000  0.9601096600000000   0.3333333300000000  0.6666666700000000  0.6633326399999999   0.0000000000000000  0.0000000000000000  0.9966659700000000   0.6666666700000000  0.3333333300000000  0.3299993100000000   0.7974681000000000  0.6522247500000000  0.1885508800000000   0.3477752500000000  0.1452433500000000  0.1885508800000000   0.8547566500000000  0.2025319000000000  0.1885508800000000   0.1165076800000000  0.7023794999999999  0.0884755300000000   0.2976205000000000  0.4141281800000000  0.0884755300000000   0.5858718199999999  0.8834923200000000  0.0884755300000000   0.4641347600000000  0.9855580900000001  0.5218842100000001   0.0144419100000000  0.4785766900000000  0.5218842100000001   0.5214233100000000  0.5358652400000000  0.5218842100000001   0.7831743400000000  0.0357128300000000  0.4218088700000000   0.9642871700000000  0.7474615099999999  0.4218088700000000   0.2525384900000000  0.2168256600000000  0.4218088700000000   0.1308014300000000  0.3188914200000000  0.8552175399999999   0.6811085800000001  0.8119100200000000  0.8552175399999999   0.1880899800000000  0.8691985700000000  0.8552175399999999   0.4498410100000000  0.3690461600000000  0.7551422000000000   0.6309538400000000  0.0807948400000000  0.7551422000000000   0.9192051600000000  0.5501589900000000  0.7551422000000000   0.6836394500000000  0.6109095000000000  0.2509164300000000   0.3890905000000000  0.0727299500000000  0.2509164300000000   0.9272700500000000  0.3163605500000000  0.2509164300000000   0.9499699200000000  0.7130222200000000  0.0813463300000000   0.2869777800000000  0.2369477000000000  0.0813463300000000   0.7630523000000000  0.0500300800000000  0.0813463300000000   0.3503061100000000  0.9442428400000000  0.5842497700000000   0.0557571600000000  0.4060632900000000  0.5842497700000000   0.5939367099999999  0.6496938900000000  0.5842497700000000   0.6166365899999999  0.0463555500000000  0.4146796600000000   0.9536444500000000  0.5702810300000001  0.4146796600000000   0.4297189700000000  0.3833634100000000  0.4146796600000000   0.0169727800000000  0.2775761700000000  0.9175831000000000   0.7224238300000000  0.7393966199999999  0.9175831000000000   0.2606033800000000  0.9830272200000000  0.9175831000000000   0.2833032500000000  0.3796888800000000  0.7480130000000000   0.6203111200000000  0.9036143700000000  0.7480130000000000   0.0963856300000000  0.7166967500000000  0.7480130000000000   0.3333333300000000  0.6666666700000000  0.1082568800000000   0.0000000000000000  0.0000000000000000  0.4415902200000000   0.6666666700000000  0.3333333300000000  0.7749235500000000vasp-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     4     4     1 0.000 0.000 0.000