# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7e488bbb-cc98-4ca2-8560-cf1bc3cf39f2/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 NaBe2BO3F2 / C2 (5) / materials id 556865](https://mdr.nims.go.jp/datasets/90df5300-f2d9-463f-bc6a-366e2db1e28d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  32</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</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 Be B O F   1.0    12.6922709699999992    0.0000000000000000   -0.0368870300000000     0.0000000000000000    8.7065213700000008    0.0000000000000000    -3.0061668400000001    0.0000000000000000    6.9809051000000002 Na Be B O F   8  16   8  24  16Direct   0.0000000000000000  0.1922550600000000  0.0000000000000000   0.0000000000000000  0.3368151100000000  0.5000000000000000   0.0000000000000000  0.5990864300000001  0.0000000000000000   0.0000000000000000  0.7342119700000000  0.5000000000000000   0.5000000000000000  0.6922550599999999  0.0000000000000000   0.5000000000000000  0.8368151100000000  0.5000000000000000   0.5000000000000000  0.0990864300000000  0.0000000000000000   0.5000000000000000  0.2342119700000000  0.5000000000000000   0.7770571700000000  0.5724065700000001  0.1957344000000000   0.3105047500000000  0.6025347000000000  0.1985236100000000   0.3177278700000000  0.3240290800000000  0.7000556900000000   0.2164045000000000  0.3540106600000000  0.3044578600000000   0.6894952500000000  0.6025347000000000  0.8014763900000000   0.7835955000000000  0.3540106600000000  0.6955421399999999   0.2229428300000000  0.5724065700000001  0.8042656000000000   0.6822721300000000  0.3240290800000000  0.2999443100000000   0.2770571700000000  0.0724065700000000  0.1957344000000000   0.8105047500000000  0.1025347000000000  0.1985236100000000   0.8177278700000000  0.8240290800000000  0.7000556900000000   0.7164045000000000  0.8540106600000000  0.3044578600000000   0.1894952500000000  0.1025347000000000  0.8014763900000000   0.2835955000000000  0.8540106600000000  0.6955421399999999   0.7229428300000000  0.0724065700000000  0.8042656000000000   0.1822721300000000  0.8240290800000000  0.2999443100000000   0.7121890900000001  0.5910726300000000  0.4760699100000000   0.2731377200000000  0.3334882600000000  0.0148446300000000   0.7268622800000000  0.3334882600000000  0.9851553700000000   0.2878109100000000  0.5910726300000000  0.5239300900000000   0.2121890900000000  0.0910726300000000  0.4760699100000000   0.7731377200000000  0.8334882600000000  0.0148446300000000   0.2268622800000000  0.8334882600000000  0.9851553700000000   0.7878109100000000  0.0910726300000000  0.5239300900000000   0.2218012900000000  0.7518671500000000  0.1367094000000000   0.2329173900000000  0.2474077100000000  0.4907189100000000   0.7781987100000000  0.7518671500000000  0.8632906000000000   0.2375831400000000  0.7570916100000000  0.8346162500000001   0.2928675200000000  0.5113269700000000  0.3712415600000000   0.7670826100000000  0.2474077100000000  0.5092810900000000   0.7071324800000001  0.5113269700000000  0.6287584399999999   0.2985289800000000  0.5118569700000000  0.6868035800000001   0.7259575100000000  0.4906978500000000  0.9868799200000000   0.7624168600000000  0.7570916100000000  0.1653837500000000   0.7014710200000001  0.5118569700000000  0.3131964200000000   0.2740424900000000  0.4906978500000000  0.0131200800000000   0.7218012899999999  0.2518671500000000  0.1367094000000000   0.7329173900000000  0.7474077100000001  0.4907189100000000   0.2781987100000000  0.2518671500000000  0.8632906000000000   0.7375831400000000  0.2570916100000000  0.8346162500000001   0.7928675199999999  0.0113269700000000  0.3712415600000000   0.2670826100000000  0.7474077100000001  0.5092810900000000   0.2071324800000000  0.0113269700000000  0.6287584399999999   0.7985289799999999  0.0118569700000000  0.6868035800000001   0.2259575100000000  0.9906978500000000  0.9868799200000000   0.2624168600000000  0.2570916100000000  0.1653837500000000   0.2014710200000000  0.0118569700000000  0.3131964200000000   0.7740424900000000  0.9906978500000000  0.0131200800000000   0.9103595900000000  0.3943540200000000  0.8067431600000000   0.0896404100000000  0.3943540200000000  0.1932568400000000   0.0664654900000000  0.1616914000000000  0.7483949500000000   0.9035737699999999  0.5342792300000000  0.3122604400000000   0.0573338900000000  0.7786509600000000  0.2551984800000000   0.9426661100000000  0.7786509600000000  0.7448015200000000   0.0964262300000000  0.5342792300000000  0.6877395600000000   0.9335345100000000  0.1616914000000000  0.2516050500000000   0.4103595900000000  0.8943540200000000  0.8067431600000000   0.5896404100000000  0.8943540200000000  0.1932568400000000   0.5664654900000000  0.6616914000000000  0.7483949500000000   0.4035737700000000  0.0342792300000000  0.3122604400000000   0.5573338900000000  0.2786509600000000  0.2551984800000000   0.4426661100000000  0.2786509600000000  0.7448015200000000   0.5964262300000001  0.0342792300000000  0.6877395600000000   0.4335345100000000  0.6616914000000000  0.2516050500000000vasp-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     2     3 0.000 0.000 0.000