# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b0525295-6403-45e7-8d0d-5ec139d994bc/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 TmAl3(BO3)4 / R32 (155) / materials id 13516](https://mdr.nims.go.jp/datasets/79f55b49-873d-434e-9dcd-b7769eb5080a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   6</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </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 Al Tm   1.0     9.2844073999999992    0.0000000000000000    0.0000000000000000    -4.6422036999999996    8.0405326699999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.1710890699999998 B O Al Tm  12  36   9   3Direct   0.5559341700000000  0.0000000000000000  0.5000000000000000   0.4440658300000000  0.4440658300000000  0.5000000000000000   0.0000000000000000  0.5559341700000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2226008300000000  0.3333333300000000  0.8333333300000000   0.1107325000000000  0.7773991700000000  0.8333333300000000   0.6666666700000000  0.8892675000000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.8892675000000000  0.6666666700000000  0.1666666700000000   0.7773991700000000  0.1107325000000000  0.1666666700000000   0.3333333300000000  0.2226008300000000  0.1666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.4074979700000000  0.5000000000000000   0.5925020300000000  0.5925020300000000  0.5000000000000000   0.4074979700000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.1490170800000000  0.5000000000000000   0.8509829200000000  0.8509829200000000  0.5000000000000000   0.1490170800000000  0.0000000000000000  0.5000000000000000   0.1512090000000000  0.6992715600000000  0.4809682800000000   0.3007284400000000  0.4519374400000000  0.4809682800000000   0.5480625600000000  0.8487910000000000  0.4809682800000000   0.4519374400000000  0.3007284400000000  0.5190317200000000   0.6992715600000000  0.1512090000000000  0.5190317200000000   0.8487910000000000  0.5480625600000000  0.5190317200000000   0.6666666700000000  0.7408313100000000  0.8333333300000000   0.2591686900000000  0.9258353600000000  0.8333333300000000   0.0741646400000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.4823504100000000  0.8333333300000000   0.5176495900000000  0.1843162600000000  0.8333333300000000   0.8156837400000000  0.3333333300000000  0.8333333300000000   0.8178756700000001  0.0326048900000000  0.8143016100000000   0.9673951100000000  0.7852707800000001  0.8143016100000000   0.2147292200000000  0.1821243300000000  0.8143016100000000   0.1186041100000000  0.6340617800000000  0.8523650600000000   0.3659382200000000  0.4845423300000000  0.8523650600000000   0.5154576700000000  0.8813958900000000  0.8523650600000000   0.3333333300000000  0.0741646400000000  0.1666666700000000   0.9258353600000000  0.2591686900000000  0.1666666700000000   0.7408313100000000  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.8156837400000000  0.1666666700000000   0.1843162600000000  0.5176495900000000  0.1666666700000000   0.4823504100000000  0.6666666700000000  0.1666666700000000   0.4845423300000000  0.3659382200000000  0.1476349400000000   0.6340617800000000  0.1186041100000000  0.1476349400000000   0.8813958900000000  0.5154576700000000  0.1476349400000000   0.7852707800000001  0.9673951100000000  0.1856983900000000   0.0326048900000000  0.8178756700000001  0.1856983900000000   0.1821243300000000  0.2147292200000000  0.1856983900000000   0.6666666700000000  0.7780478600000000  0.3333333300000000   0.1113811900000000  0.3333333300000000  0.3333333300000000   0.2219521400000000  0.8886188100000000  0.3333333300000000   0.3333333300000000  0.1113811900000000  0.6666666700000000   0.7780478600000000  0.6666666700000000  0.6666666700000000   0.8886188100000000  0.2219521400000000  0.6666666700000000   0.0000000000000000  0.4447145200000000  0.0000000000000000   0.4447145200000000  0.0000000000000000  0.0000000000000000   0.5552854800000000  0.5552854800000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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