# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c92e6c2e-9c58-4a7f-a51d-44c1e0502a89/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 BaNaAlF6 / Pna2_1 (33) / materials id 15515](https://mdr.nims.go.jp/datasets/7a168f70-71f0-4d56-a894-110b65828e2c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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>  16</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>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 Al Ba   1.0    18.6089053600000014    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4257838400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8859377800000008 F Na Al Ba  48   8   8   8Direct   0.5318707800000000  0.0121131300000000  0.9970148200000000   0.4681292200000000  0.9878868700000000  0.4970148200000000   0.0318707800000000  0.4878868700000000  0.9970148200000000   0.9681292200000000  0.5121131300000000  0.4970148200000000   0.5364075699999999  0.4501542400000000  0.6757880500000000   0.4635924300000000  0.5498457600000000  0.1757880500000000   0.0364075700000000  0.0498457600000000  0.6757880500000000   0.9635924300000001  0.9501542400000000  0.1757880500000000   0.5550964800000000  0.2138389800000000  0.2266212200000000   0.4449035200000000  0.7861610200000000  0.7266212200000000   0.0550964800000000  0.2861610200000000  0.2266212200000000   0.9449035200000000  0.7138389800000000  0.7266212200000000   0.5581212799999999  0.4684886300000000  0.0024893100000000   0.4418787200000000  0.5315113700000000  0.5024893100000001   0.0581212800000000  0.0315113700000000  0.0024893100000000   0.9418787200000001  0.9684886300000000  0.5024893100000001   0.5759496100000000  0.9263082700000000  0.6566841200000000   0.4240503900000000  0.0736917300000000  0.1566841200000000   0.3067403900000000  0.0399941300000000  0.5232686100000000   0.9240503900000000  0.4263082700000000  0.1566841200000000   0.5696133800000001  0.6630845100000000  0.4506014700000000   0.4303866200000000  0.3369154900000000  0.9506014699999999   0.0696133800000000  0.8369154900000000  0.4506014700000000   0.9303866199999999  0.1630845100000000  0.9506014699999999   0.6935189100000000  0.7020786600000000  0.8001805200000001   0.3064810900000000  0.2979213400000000  0.3001805200000000   0.1935189100000000  0.7979213400000000  0.8001805200000001   0.8064810900000000  0.2020786600000000  0.3001805200000000   0.6932596100000000  0.9600058700000000  0.0232686100000000   0.7841293200000000  0.9985475000000000  0.5295463100000000   0.1932596100000000  0.5399941300000000  0.0232686100000000   0.8067403900000000  0.4600058700000000  0.5232686100000000   0.6765107400000000  0.0488466200000000  0.3698550600000000   0.3234892600000000  0.9511533800000000  0.8698550600000000   0.1765107400000000  0.4511533800000000  0.3698550600000000   0.8234892600000000  0.5488466200000000  0.8698550600000000   0.6806798500000000  0.3132194700000000  0.5761188699999999   0.3193201500000000  0.6867805300000001  0.0761188700000000   0.1806798500000000  0.1867805300000000  0.5761188699999999   0.8193201500000000  0.8132194699999999  0.0761188700000000   0.7117058800000000  0.5269000300000000  0.3496969800000000   0.2882941200000000  0.4730999700000000  0.8496969800000000   0.2117058800000000  0.9730999700000000  0.3496969800000000   0.7882941200000000  0.0269000300000000  0.8496969800000000   0.7158706800000000  0.4985475000000000  0.0295463100000000   0.2841293200000000  0.5014525000000001  0.5295463100000000   0.2158706800000000  0.0014525000000000  0.0295463100000000   0.0759496100000000  0.5736917300000000  0.6566841200000000   0.8140287400000000  0.2425332100000000  0.0642581200000000   0.5666155600000000  0.2351179100000000  0.4627851200000000   0.4333844400000000  0.7648820900000000  0.9627851200000000   0.0666155600000000  0.2648820900000000  0.4627851200000000   0.9333844400000000  0.7351179100000000  0.9627851200000000   0.6859712600000001  0.7425332099999999  0.5642581200000000   0.3140287400000000  0.2574667900000000  0.0642581200000000   0.1859712600000000  0.7574667900000001  0.5642581200000000   0.7435231400000000  0.2530523000000000  0.4373650600000000   0.5071233200000000  0.7287451800000000  0.5889243700000000   0.4928766800000000  0.2712548200000000  0.0889243700000000   0.0071233200000000  0.7712548200000000  0.5889243700000000   0.9928766800000000  0.2287451800000000  0.0889243700000000   0.2564768600000000  0.7469477000000000  0.9373650600000000   0.2435231400000000  0.2469477000000000  0.4373650600000000   0.7564768600000000  0.7530523000000000  0.9373650600000000   0.8613538199999999  0.7349984199999999  0.3296541700000000   0.1386461800000000  0.2650015800000000  0.8296541700000000   0.3613538200000000  0.7650015800000000  0.3296541700000000   0.6386461800000001  0.2349984200000000  0.8296541700000000   0.8894604600000000  0.2401433100000000  0.6976978100000000   0.6105395400000000  0.7401433100000000  0.1976978100000000   0.3894604600000000  0.2598566900000000  0.6976978100000000   0.1105395400000000  0.7598566900000000  0.1976978100000000vasp-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     1     4     2 0.000 0.000 0.000