# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2484a393-dd1d-4b39-a5b1-f57ffc4b24e2/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 Na5B2P3O13 / P2_1 (4) / materials id 557836](https://mdr.nims.go.jp/datasets/d94172f7-0ec5-489e-8301-a0f652d5a3e5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  52</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/POSCAR-unitcell Na B P O   1.0     6.7323918799999998    0.0000000000000000    0.0073676500000000     0.0000000000000000   11.6054905599999998    0.0000000000000000    -3.2615002999999998    0.0000000000000000    6.9668046600000002 Na B P O  10   4   6  26Direct   0.8792367300000000  0.0988545500000000  0.2230197000000000   0.9773640200000000  0.3297546500000000  0.0213977700000000   0.8553985200000001  0.6089713200000000  0.2311178300000000   0.4007154700000000  0.2357269300000000  0.4604109500000000   0.5992845300000000  0.7357269300000000  0.5395890500000000   0.4481896800000000  0.3313821400000000  0.9860054000000000   0.1207632700000000  0.5988545500000000  0.7769803000000000   0.5518103200000000  0.8313821400000000  0.0139946000000000   0.1446014800000000  0.1089713200000000  0.7688821700000000   0.0226359800000000  0.8297546500000000  0.9786022300000000   0.2897200400000000  0.5143597000000000  0.4993312300000000   0.6338710500000000  0.4642495800000000  0.4926313100000000   0.7102799600000000  0.0143597000000000  0.5006687700000000   0.3661289500000000  0.9642495800000001  0.5073686900000001   0.6588822000000000  0.5617161300000000  0.8211052200000000   0.3438890300000000  0.5783541600000000  0.1912724400000000   0.0005068200000000  0.3489840200000000  0.5070551400000001   0.9994931800000000  0.8489840200000001  0.4929448600000000   0.3411178000000000  0.0617161300000000  0.1788947800000000   0.6561109700000001  0.0783541600000000  0.8087275600000000   0.7502047300000000  0.3666192800000000  0.4619764900000000   0.2348787400000000  0.0253301300000000  0.3214773700000000   0.2426549100000000  0.4767498800000000  0.0600004500000000   0.2344666300000000  0.5988531000000000  0.3368173200000000   0.7651212600000000  0.5253301300000000  0.6785226300000000   0.4067381600000000  0.0542920400000000  0.6622237000000000   0.2493033900000000  0.1790991300000000  0.0963442800000000   0.5712510399999999  0.9247487000000000  0.5124407200000001   0.7573450900000001  0.9767498800000000  0.9399995500000000   0.2497952700000000  0.8666192800000000  0.5380235099999999   0.3066928500000000  0.9691998400000000  0.0307716300000000   0.3354453900000000  0.6906752500000000  0.0880657300000000   0.6645546099999999  0.1906752500000000  0.9119342700000000   0.9852819300000000  0.7761630600000000  0.6508448300000000   0.6933071500000000  0.4691998400000000  0.9692283700000000   0.4287489600000000  0.4247487000000000  0.4875592800000000   0.0147180700000000  0.2761630600000000  0.3491551700000000   0.7506966100000000  0.6790991300000000  0.9036557199999999   0.9221297700000000  0.9781291000000000  0.5066758000000000   0.4068233800000000  0.5817602700000000  0.6820385900000000   0.7655333700000000  0.0988531000000000  0.6631826800000000   0.8717938600000000  0.8038170099999999  0.2917719300000000   0.1282061400000000  0.3038170100000000  0.7082280700000000   0.0778702300000000  0.4781291000000000  0.4933242000000000   0.5932618400000000  0.5542920400000000  0.3377763000000000   0.5931766199999999  0.0817602700000000  0.3179614100000000vasp-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     2     3 0.000 0.000 0.000