# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/34eb0024-71ea-425a-882a-b845dd084429/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 Na3TaF8 / C2/c (15) / materials id 17245](https://mdr.nims.go.jp/datasets/5c6ac4fd-36db-4c7f-b936-d11ffe205c17)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  36</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>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 Ta   1.0    11.5679559100000002    0.0000000000000000   -0.0240746600000000     0.0000000000000000    5.3800948399999999    0.0000000000000000    -5.7824780599999999    0.0000000000000000    9.5800220800000009 F Na Ta  32  12   4Direct   0.6308124600000000  0.7386691700000000  0.7138436100000001   0.8691875400000000  0.2386691700000000  0.7861563900000000   0.3691875400000000  0.2613308300000000  0.2861563900000000   0.1308124600000000  0.7613308300000000  0.2138436100000000   0.6726171900000000  0.1223635900000000  0.8604371000000000   0.3273828100000000  0.1223635900000000  0.6395629000000000   0.3273828100000000  0.8776364100000000  0.1395629000000000   0.6726171900000000  0.8776364100000000  0.3604371000000000   0.4846343100000000  0.8599866300000000  0.3905291600000000   0.5153656900000000  0.8599866300000000  0.1094708400000000   0.5153656900000000  0.1400133700000000  0.6094708400000000   0.4846343100000000  0.1400133700000000  0.8905291600000000   0.6093884899999999  0.2859992600000000  0.4170514100000000   0.3906115100000000  0.2859992600000000  0.0829485900000000   0.3906115100000000  0.7140007400000000  0.5829485900000000   0.6093884899999999  0.7140007400000000  0.9170514100000000   0.1308124600000000  0.2386691700000000  0.7138436100000001   0.3691875400000000  0.7386691700000000  0.7861563900000000   0.8691875400000000  0.7613308300000000  0.2861563900000000   0.6308124600000000  0.2613308300000000  0.2138436100000000   0.1726171900000000  0.6223635900000000  0.8604371000000000   0.8273828100000000  0.6223635900000000  0.6395629000000000   0.8273828100000000  0.3776364100000000  0.1395629000000000   0.1726171900000000  0.3776364100000000  0.3604371000000000   0.9846343100000000  0.3599866300000000  0.3905291600000000   0.0153656900000000  0.3599866300000000  0.1094708400000000   0.0153656900000000  0.6400133700000000  0.6094708400000000   0.9846343100000000  0.6400133700000000  0.8905291600000000   0.1093884900000000  0.7859992600000000  0.4170514100000000   0.8906115100000001  0.7859992600000000  0.0829485900000000   0.8906115100000001  0.2140007400000000  0.5829485900000000   0.1093884900000000  0.2140007400000000  0.9170514100000000   0.7169542000000000  0.9927775000000000  0.6018592899999999   0.7830458000000000  0.4927775000000000  0.8981407100000000   0.2830458000000000  0.0072225000000000  0.3981407100000000   0.2169542000000000  0.5072225000000000  0.1018592900000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2169542000000000  0.4927775000000000  0.6018592899999999   0.2830458000000000  0.9927775000000000  0.8981407100000000   0.7830458000000000  0.5072225000000000  0.3981407100000000   0.7169542000000000  0.0072225000000000  0.1018592900000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.9347599100000000  0.7500000000000000   0.5000000000000000  0.0652400900000000  0.2500000000000000   0.0000000000000000  0.4347599100000000  0.7500000000000000   0.0000000000000000  0.5652400900000000  0.2500000000000000vasp-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     4     2 0.000 0.000 0.000