# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d8369a23-8f17-4f81-8dde-f798f5230593/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 YAl3(BO3)4 / R32 (155) / materials id 6062](https://mdr.nims.go.jp/datasets/6ac890cd-9db9-423c-8dad-19efc027ab30)

## 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>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 Y   1.0     9.3059077400000003    0.0000000000000000    0.0000000000000000    -4.6529538700000002    8.0591524999999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2011976400000002 B O Al Y  12  36   9   3Direct   0.0000000000000000  0.4433703400000000  0.5000000000000000   0.5566296600000000  0.5566296600000000  0.5000000000000000   0.4433703400000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.7767036700000001  0.8333333300000000   0.2232963300000000  0.8899629900000000  0.8333333300000000   0.1100370100000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.1100370100000000  0.1666666700000000   0.8899629900000000  0.2232963300000000  0.1666666700000000   0.7767036700000001  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.1501135200000000  0.4504490000000000  0.4791981400000000   0.4504490000000000  0.1501135200000000  0.5208018599999999   0.6996645200000000  0.5495510000000000  0.5208018599999999   0.8498864800000000  0.3003354800000000  0.5208018599999999   0.8510246100000000  0.0000000000000000  0.5000000000000000   0.1489753900000000  0.1489753900000000  0.5000000000000000   0.0000000000000000  0.8510246100000000  0.5000000000000000   0.5919304700000000  0.0000000000000000  0.5000000000000000   0.4080695300000000  0.4080695300000000  0.5000000000000000   0.0000000000000000  0.5919304700000000  0.5000000000000000   0.3003354800000000  0.8498864800000000  0.4791981400000000   0.5495510000000000  0.6996645200000000  0.4791981400000000   0.8167801900000000  0.7837823400000000  0.8125314700000000   0.1171156700000000  0.4834468600000000  0.8541352000000000   0.3663311900000000  0.8828843300000000  0.8541352000000000   0.5165531400000001  0.6336688100000001  0.8541352000000000   0.5176912800000000  0.3333333300000000  0.8333333300000000   0.8156420500000000  0.4823087200000000  0.8333333300000000   0.6666666700000000  0.1843579500000000  0.8333333300000000   0.2585971400000000  0.3333333300000000  0.8333333300000000   0.0747361900000000  0.7414028600000000  0.8333333300000000   0.6666666700000000  0.9252638100000000  0.8333333300000000   0.9670021500000000  0.1832198100000000  0.8125314700000000   0.2162176600000000  0.0329978500000000  0.8125314700000000   0.4834468600000000  0.1171156700000000  0.1458648000000000   0.7837823400000000  0.8167801900000000  0.1874685300000000   0.0329978500000000  0.2162176600000000  0.1874685300000000   0.1832198100000000  0.9670021500000000  0.1874685300000000   0.1843579500000000  0.6666666700000000  0.1666666700000000   0.4823087200000000  0.8156420500000000  0.1666666700000000   0.3333333300000000  0.5176912800000000  0.1666666700000000   0.9252638100000000  0.6666666700000000  0.1666666700000000   0.7414028600000000  0.0747361900000000  0.1666666700000000   0.3333333300000000  0.2585971400000000  0.1666666700000000   0.6336688100000001  0.5165531400000001  0.1458648000000000   0.8828843300000000  0.3663311900000000  0.1458648000000000   0.3333333300000000  0.2222462000000000  0.6666666700000000   0.7777537999999999  0.1110871300000000  0.6666666700000000   0.2222462000000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.5555795299999999  0.0000000000000000   0.4444204700000000  0.4444204700000000  0.0000000000000000   0.8889128700000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.8889128700000000  0.3333333300000000   0.1110871300000000  0.7777537999999999  0.3333333300000000   0.5555795299999999  0.0000000000000000  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