# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f09a4d42-f990-49b3-90cd-5312700e5a17/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 NdAl3(BO3)4 / R32 (155) / materials id 7337](https://mdr.nims.go.jp/datasets/396afed0-2bdb-4a5a-86cc-1b6447cb2536)

## 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>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </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 Nd   1.0     9.3568210500000006    0.0000000000000000    0.0000000000000000    -4.6784105299999998    8.1032447300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2813815499999999 B O Al Nd  12  36   9   3Direct   0.4416152600000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.4416152600000000  0.5000000000000000   0.5583847399999999  0.5583847399999999  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1082819300000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.7749485899999999  0.8333333300000000   0.2250514100000000  0.8917180700000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.7749485899999999  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.1082819300000000  0.1666666700000000   0.8917180700000000  0.2250514100000000  0.1666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.2995344100000000  0.8525579400000000  0.4745636300000000   0.7004655900000001  0.5530235200000000  0.5254363700000000   0.8525579400000000  0.2995344100000000  0.5254363700000000   0.4469764800000000  0.1474420600000000  0.5254363700000000   0.1488924300000000  0.1488924300000000  0.5000000000000000   0.0000000000000000  0.8511075700000000  0.5000000000000000   0.8511075700000000  0.0000000000000000  0.5000000000000000   0.4094744800000000  0.4094744800000000  0.5000000000000000   0.0000000000000000  0.5905255200000000  0.5000000000000000   0.5905255200000000  0.0000000000000000  0.5000000000000000   0.5530235200000000  0.7004655900000001  0.4745636300000000   0.1474420600000000  0.4469764800000000  0.4745636300000000   0.9662010800000000  0.1858912700000000  0.8078969700000000   0.3671322500000000  0.8863568600000000  0.8587697000000000   0.5192246000000000  0.6328677500000000  0.8587697000000000   0.1136431400000000  0.4807754000000000  0.8587697000000000   0.8155591000000000  0.4822257600000000  0.8333333300000000   0.6666666700000000  0.1844409000000000  0.8333333300000000   0.5177742400000001  0.3333333300000000  0.8333333300000000   0.0761411500000000  0.7428078100000000  0.8333333300000000   0.6666666700000000  0.9238588500000000  0.8333333300000000   0.2571921900000000  0.3333333300000000  0.8333333300000000   0.2196901900000000  0.0337989200000000  0.8078969700000000   0.8141087300000001  0.7803098100000000  0.8078969700000000   0.6328677500000000  0.5192246000000000  0.1412303000000000   0.0337989200000000  0.2196901900000000  0.1921030300000000   0.1858912700000000  0.9662010800000000  0.1921030300000000   0.7803098100000000  0.8141087300000001  0.1921030300000000   0.4822257600000000  0.8155591000000000  0.1666666700000000   0.3333333300000000  0.5177742400000001  0.1666666700000000   0.1844409000000000  0.6666666700000000  0.1666666700000000   0.7428078100000000  0.0761411500000000  0.1666666700000000   0.3333333300000000  0.2571921900000000  0.1666666700000000   0.9238588500000000  0.6666666700000000  0.1666666700000000   0.8863568600000000  0.3671322500000000  0.1412303000000000   0.4807754000000000  0.1136431400000000  0.1412303000000000   0.2228999200000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.2228999200000000  0.6666666700000000   0.1104334100000000  0.7771000800000000  0.3333333300000000   0.8895665900000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.5562332500000000  0.0000000000000000   0.7771000800000000  0.1104334100000000  0.6666666700000000   0.5562332500000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.8895665900000000  0.3333333300000000   0.4437667500000000  0.4437667500000000  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