# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a085a876-77dc-470f-9499-d197063afe33/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 B8O / P2_1/m (11) / materials id 530033](https://mdr.nims.go.jp/datasets/88c14756-8143-4d54-b685-c07922b8b882)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  12</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 B O   1.0     7.3223801599999998    0.0000000000000000    0.0035074200000000     0.0000000000000000    5.2923900000000001    0.0000000000000000    -0.4223227100000000    0.0000000000000000   10.2190519299999991 B O  48   6Direct   0.9171616000000000  0.5836775300000000  0.2093977100000000   0.3248494700000000  0.5327856600000000  0.3003811500000000   0.1909488900000000  0.5159373300000001  0.4412480600000000   0.4193716700000000  0.0804387100000000  0.4563965300000000   0.4193716700000000  0.4195612900000000  0.4563965300000000   0.5806283300000000  0.5804387100000000  0.5436034700000000   0.2507129100000000  0.2500000000000000  0.5383921899999999   0.6751505300000000  0.0327856600000000  0.6996188500000000   0.6751505300000000  0.4672143400000000  0.6996188500000000   0.9108182499999999  0.5800936100000000  0.7141725000000000   0.7413992100000000  0.7500000000000000  0.7966220600000000   0.3143784700000000  0.5104863800000000  0.8010104000000000   0.4701691500000000  0.2500000000000000  0.7999721100000000   0.0490654100000000  0.2500000000000000  0.9367997500000000   0.1916722300000000  0.5123458900000000  0.9432480800000000   0.4245433500000000  0.0847628900000000  0.9537570500000000   0.4245433500000000  0.4152371100000000  0.9537570500000000   0.5754566500000000  0.5847628899999999  0.0462429500000000   0.8083277700000000  0.4876541100000000  0.0567519200000000   0.8083277700000000  0.0123458900000000  0.0567519200000000   0.9509345900000000  0.7500000000000000  0.0632002500000000   0.2566346900000000  0.2500000000000000  0.0387621400000000   0.2586007900000000  0.2500000000000000  0.2033779400000000   0.6856215299999999  0.0104863800000000  0.1989896000000000   0.6856215299999999  0.4895136200000000  0.1989896000000000   0.9171616000000000  0.9163224700000000  0.2093977100000000   0.0891817500000000  0.4199063900000000  0.2858275000000000   0.0891817500000000  0.0800936100000000  0.2858275000000000   0.3248494700000000  0.9672143400000000  0.3003811500000000   0.7486441600000000  0.7500000000000000  0.2965927700000000   0.4549319700000000  0.2500000000000000  0.3129082900000000   0.0500222700000000  0.2500000000000000  0.4326940300000000   0.1909488900000000  0.9840626700000000  0.4412480600000000   0.5806283300000000  0.9195612900000000  0.5436034700000000   0.8090511100000000  0.4840626700000000  0.5587519400000001   0.8090511100000000  0.0159373300000000  0.5587519400000001   0.9499777300000000  0.7500000000000000  0.5673059700000000   0.5450680299999999  0.7500000000000000  0.6870917100000000   0.2513558400000000  0.2500000000000000  0.7034072300000000   0.9108182499999999  0.9199063900000000  0.7141725000000000   0.0828384000000000  0.4163224700000000  0.7906022900000000   0.0828384000000000  0.0836775300000000  0.7906022900000000   0.3143784700000000  0.9895136200000000  0.8010104000000000   0.7433653099999999  0.7500000000000000  0.9612378600000000   0.1916722300000000  0.9876541100000000  0.9432480800000000   0.5754566500000000  0.9152371100000000  0.0462429500000000   0.5298308500000000  0.7500000000000000  0.2000278900000000   0.7492870899999999  0.7500000000000000  0.4616078100000000   0.1282692300000000  0.7500000000000000  0.5033052000000000   0.3660320100000000  0.7500000000000000  0.7424243100000000   0.8681001900000000  0.2500000000000000  0.9962668500000000   0.1318998100000000  0.7500000000000000  0.0037331500000000   0.6339679899999999  0.2500000000000000  0.2575756900000000   0.8717307700000000  0.2500000000000000  0.4966948000000000vasp-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