# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aeaf7b79-4147-48bd-9376-19f2ac46db33/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 BaNa2(SiO3)2 / P2_1 (4) / materials id 556806](https://mdr.nims.go.jp/datasets/fd03aa86-c308-4da8-a1f7-d416a348a057)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  72</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba Na Si O   1.0     5.7124633600000001    0.0000000000000000    0.0101074800000000     0.0000000000000000    4.7743002700000003    0.0000000000000000    -0.2672166800000000    0.0000000000000000   11.3902452000000007 Ba Na Si O   2   4   4  12Direct   0.7489229500000000  0.2601054500000000  0.9035072900000000   0.2510770500000000  0.7601054500000000  0.0964927100000000   0.8171117999999999  0.2441820600000000  0.5145789599999999   0.3008531200000000  0.2462579000000000  0.3211925100000000   0.1828882000000000  0.7441820600000000  0.4854210400000000   0.6991468800000000  0.7462579000000000  0.6788074900000001   0.7796793900000000  0.1957542700000000  0.1938358600000000   0.6791362700000000  0.7040612500000001  0.3467523400000000   0.2203206100000000  0.6957542700000000  0.8061641400000000   0.3208637300000000  0.2040612500000000  0.6532476600000000   0.5982929000000000  0.2491585700000000  0.6791475900000000   0.2512371100000000  0.8678658200000000  0.6797377200000000   0.2242287400000000  0.2653735700000000  0.5220833400000000   0.5406533700000000  0.2229397200000000  0.1162557300000000   0.0137746100000000  0.2751164600000000  0.1240345500000000   0.1707297400000000  0.3701849300000000  0.7570499800000000   0.9862253900000000  0.7751164600000000  0.8759654500000000   0.4017071000000000  0.7491585700000001  0.3208524100000000   0.7757712600000000  0.7653735699999999  0.4779166600000000   0.8292702600000000  0.8701849300000000  0.2429500200000000   0.7487628900000001  0.3678658200000000  0.3202622800000000   0.4593466300000000  0.7229397200000001  0.8837442700000000vasp-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     4     2 0.000 0.000 0.000