# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/07e19889-f36b-485d-a1b6-43f262e21063/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 Na4B2O5 / C2/c (15) / materials id 27564](https://mdr.nims.go.jp/datasets/a94a3fa6-1881-44a7-b94c-e21fdb564b4f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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 B O Na   1.0    10.6422203500000006    0.0000000000000000   -0.0017658100000000     0.0000000000000000    7.9916597500000002    0.0000000000000000    -2.1776347899999999    0.0000000000000000    5.8664367700000000 B O Na   8  20  16Direct   0.4088881300000000  0.3378466200000000  0.3334990400000000   0.5911118700000000  0.3378466200000000  0.1665009600000000   0.5911118700000000  0.6621533800000000  0.6665009600000000   0.4088881300000000  0.6621533800000000  0.8334990400000000   0.9088881300000000  0.8378466200000000  0.3334990400000000   0.0911118700000000  0.8378466200000000  0.1665009600000000   0.0911118700000000  0.1621533800000000  0.6665009600000000   0.9088881300000000  0.1621533800000000  0.8334990400000000   0.5000000000000000  0.5721970000000001  0.7500000000000000   0.5000000000000000  0.4278030000000000  0.2500000000000000   0.4551488400000000  0.8030190300000000  0.9606114000000000   0.5448511600000000  0.8030190300000000  0.5393886000000000   0.7832947000000000  0.9025661900000000  0.2854933900000000   0.2167053000000000  0.9025661900000000  0.2145066100000000   0.2167053000000000  0.0974338100000000  0.7145066099999999   0.7832947000000000  0.0974338100000000  0.7854933900000001   0.4551488400000000  0.1969809700000000  0.4606114000000000   0.5448511600000000  0.1969809700000000  0.0393886000000000   0.0000000000000000  0.0721970000000000  0.7500000000000000   0.0000000000000000  0.9278030000000000  0.2500000000000000   0.9551488400000000  0.3030190300000000  0.9606114000000000   0.0448511600000000  0.3030190300000000  0.5393886000000000   0.2832947000000000  0.4025661900000000  0.2854933900000000   0.7167053000000000  0.4025661900000000  0.2145066100000000   0.7167053000000000  0.5974338100000001  0.7145066099999999   0.2832947000000000  0.5974338100000001  0.7854933900000001   0.9551488400000000  0.6969809700000000  0.4606114000000000   0.0448511600000000  0.6969809700000000  0.0393886000000000   0.6416784799999999  0.6738684600000000  0.2731016000000000   0.3583215200000000  0.6738684600000000  0.2268984000000000   0.3583215200000000  0.3261315400000000  0.7268984000000001   0.6416784799999999  0.3261315400000000  0.7731015999999999   0.6336221900000000  0.9628903500000000  0.9250146200000000   0.3663778100000000  0.9628903500000000  0.5749853800000000   0.3663778100000000  0.0371096500000000  0.0749853800000000   0.6336221900000000  0.0371096500000000  0.4250146200000000   0.1416784800000000  0.1738684600000000  0.2731016000000000   0.8583215200000001  0.1738684600000000  0.2268984000000000   0.8583215200000001  0.8261315400000000  0.7268984000000001   0.1416784800000000  0.8261315400000000  0.7731015999999999   0.1336221900000000  0.4628903500000000  0.9250146200000000   0.8663778100000000  0.4628903500000000  0.5749853800000000   0.8663778100000000  0.5371096500000000  0.0749853800000000   0.1336221900000000  0.5371096500000000  0.4250146200000000vasp-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