# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8c7995bf-773d-42ee-824b-dc9f1ad13ab4/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 Mg2B2O5 / P2_1/c (14) / materials id 560772](https://mdr.nims.go.jp/datasets/03a587bc-4809-4757-8fbf-73f40937b503)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  60</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 = 525.107700     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 Mg B O   1.0     9.2346683899999995    0.0000000000000000    0.0021903000000000     0.0000000000000000    3.1102355699999999    0.0000000000000000    -3.2159597500000001    0.0000000000000000   11.9958610799999992 Mg B O   8   8  20Direct   0.6476301700000000  0.7678921800000000  0.1445769300000000   0.3523698300000000  0.2321078200000000  0.8554230700000001   0.6476301700000000  0.7321078200000000  0.6445769299999999   0.8979107200000001  0.2450513100000000  0.0629103700000000   0.1020892800000000  0.7549486900000000  0.9370896300000000   0.8979107200000001  0.2549486900000000  0.5629103700000000   0.3523698300000000  0.2678921800000000  0.3554230700000000   0.1020892800000000  0.7450513100000000  0.4370896300000000   0.6432122800000000  0.8107791300000000  0.4090174600000000   0.6432122800000000  0.6892208700000000  0.9090174600000001   0.3567877200000000  0.1892208700000000  0.5909825399999999   0.1687231500000000  0.8357484800000000  0.6902397499999999   0.8312768500000001  0.1642515200000000  0.3097602500000000   0.8312768500000001  0.3357484800000000  0.8097602500000000   0.1687231500000000  0.6642515200000000  0.1902397500000000   0.3567877200000000  0.3107791300000000  0.0909825400000000   0.8213716400000000  0.2690534100000000  0.2017529400000000   0.7021912800000000  0.5718458300000000  0.8183296799999999   0.8213716400000000  0.2309465900000000  0.7017529400000000   0.7021912800000000  0.9281541700000000  0.3183296800000000   0.5064682500000000  0.2672252100000000  0.1122305000000000   0.0550361700000000  0.7484268100000000  0.0976800200000000   0.4935317500000000  0.7672252100000000  0.3877695000000000   0.7420658800000000  0.7462862600000000  0.0115480900000000   0.1786283600000000  0.7309465900000001  0.7982470600000000   0.5064682500000000  0.2327747900000000  0.6122305000000000   0.2978087200000000  0.4281541700000000  0.1816703200000000   0.7420658800000000  0.7537137400000000  0.5115480900000000   0.9449638299999999  0.2515731900000000  0.9023199800000000   0.2978087200000000  0.0718458300000000  0.6816703200000001   0.0550361700000000  0.7515731900000000  0.5976800200000000   0.2579341200000000  0.2462862600000000  0.4884519100000000   0.9449638299999999  0.2484268100000000  0.4023199800000000   0.1786283600000000  0.7690534099999999  0.2982470600000000   0.4935317500000000  0.7327747900000000  0.8877695000000000   0.2579341200000000  0.2537137400000000  0.9884519100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     6     2 0.000 0.000 0.000