# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/be134c8c-ac1a-43e4-bfd4-133c837c8a74/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 MgUB2O7 / Pbcm (57) / materials id 557384](https://mdr.nims.go.jp/datasets/016a3dab-26e9-4d47-be86-e87e2e3e5a45)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   8</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  56</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 U B O   1.0     7.3251931499999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7962843799999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9087986600000004 Mg U B O   4   4   8  28Direct   0.2338997000000000  0.9519533600000000  0.7500000000000000   0.7661003000000000  0.4519533600000000  0.7500000000000000   0.2338997000000000  0.5480466399999999  0.2500000000000000   0.7661003000000000  0.0480466400000000  0.2500000000000000   0.2235701200000000  0.9483147300000000  0.2500000000000000   0.7764298800000000  0.0516852700000000  0.7500000000000000   0.7764298800000000  0.4483147300000000  0.2500000000000000   0.2235701200000000  0.5516852700000000  0.7500000000000000   0.8702885800000000  0.7407590300000000  0.2500000000000000   0.1297114200000000  0.2592409700000000  0.7500000000000000   0.5293733700000001  0.7115614900000000  0.7500000000000000   0.5293733700000001  0.7884385100000000  0.2500000000000000   0.1297114200000000  0.2407590300000000  0.2500000000000000   0.4706266300000000  0.2884385100000000  0.2500000000000000   0.4706266300000000  0.2115614900000000  0.7500000000000000   0.8702885800000000  0.7592409700000000  0.7500000000000000   0.5416215000000000  0.5725471600000001  0.7500000000000000   0.0722816800000000  0.3713178500000000  0.2500000000000000   0.3571360100000000  0.7349198400000000  0.2500000000000000   0.7725772700000000  0.4511849900000000  0.0183840200000000   0.2274227300000000  0.5488150100000000  0.5183840199999998   0.7725772700000000  0.4511849900000000  0.4816159800000000   0.6823729500000000  0.7977369200000000  0.7500000000000000   0.2274227300000000  0.9511849900000000  0.0183840200000000   0.9277183200000000  0.6286821499999999  0.7500000000000000   0.4583785000000000  0.0725471600000000  0.7500000000000000   0.0213561400000000  0.3711499800000000  0.7500000000000000   0.9786438600000000  0.6288500200000000  0.2500000000000000   0.6428639899999999  0.2650801600000000  0.7500000000000000   0.9786438600000000  0.8711499800000000  0.7500000000000000   0.3176270500000000  0.2022630800000000  0.2500000000000000   0.7725772700000000  0.0488150100000000  0.9816159800000001   0.9277183200000000  0.8713178500000001  0.2500000000000000   0.2274227300000000  0.5488150100000000  0.9816159800000001   0.4583785000000000  0.4274528400000000  0.2500000000000000   0.2274227300000000  0.9511849900000000  0.4816159800000000   0.6823729500000000  0.7022630800000000  0.2500000000000000   0.6428639899999999  0.2349198400000000  0.2500000000000000   0.0213561400000000  0.1288500200000000  0.2500000000000000   0.7725772700000000  0.0488150100000000  0.5183840199999998   0.0722816800000000  0.1286821500000000  0.7500000000000000   0.3176270500000000  0.2977369200000000  0.7500000000000000   0.5416215000000000  0.9274528399999999  0.2500000000000000   0.3571360100000000  0.7650801600000000  0.7500000000000000vasp-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     3     2     2 0.000 0.000 0.000