# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/37aaedbd-5649-4b93-9d1e-9c3467e3adf5/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 Nd4Al2O9 / P2_1/c (14) / materials id 561084](https://mdr.nims.go.jp/datasets/e7725c8b-d271-4926-b168-f74e6233b3b3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  72</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 = 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 Nd Al O   1.0     7.7113614000000004    0.0000000000000000    0.0019029700000000     0.0000000000000000   10.8410384400000002    0.0000000000000000    -3.7542449800000002    0.0000000000000000   10.6699821299999993 Nd Al O  16   8  36Direct   0.6667900700000000  0.6239171800000001  0.0720371800000000   0.4763952600000000  0.6012668000000000  0.7129296000000001   0.5236047400000000  0.1012668000000000  0.7870703999999999   0.8347010900000000  0.3777146100000000  0.9116837799999999   0.0264498500000000  0.0849025600000000  0.8109033100000000   0.4763952600000000  0.8987332000000000  0.2129296000000000   0.3332099300000000  0.1239171800000000  0.4279628200000000   0.9735501500000000  0.9150974400000000  0.1890966900000000   0.5236047400000000  0.3987332000000000  0.2870704000000000   0.1652989100000000  0.8777146100000000  0.5883162200000001   0.0264498500000000  0.4150974400000000  0.3109033100000000   0.6667900700000000  0.8760828200000000  0.5720371799999999   0.8347010900000000  0.1222853900000000  0.4116837800000000   0.3332099300000000  0.3760828200000000  0.9279628200000000   0.1652989100000000  0.6222853900000000  0.0883162200000000   0.9735501500000000  0.5849025600000000  0.6890966900000000   0.3475950100000000  0.8097970100000000  0.8811307600000000   0.2228102500000000  0.1924436400000000  0.1289596600000000   0.6524049900000000  0.1902029900000000  0.1188692400000000   0.7771897500000000  0.8075563600000000  0.8710403400000000   0.2228102500000000  0.3075563600000000  0.6289596600000000   0.3475950100000000  0.6902029900000000  0.3811307600000000   0.6524049900000000  0.3097970100000000  0.6188692400000000   0.7771897500000000  0.6924436400000000  0.3710403400000000   0.4316244000000000  0.9910862499999999  0.6023893800000000   0.9236978400000000  0.0043109000000000  0.6061103900000000   0.3594069600000000  0.7281720600000000  0.5338646000000000   0.2175426200000000  0.7801899900000000  0.2525078000000000   0.4340712500000000  0.2564218400000000  0.6167095000000000   0.0763021600000000  0.9956891000000000  0.3938896100000000   0.7824573800000000  0.2801899900000000  0.2474922000000000   0.6405930399999999  0.2281720600000000  0.9661354000000000   0.7028375900000000  0.4617947900000000  0.6761829200000000   0.9212907800000000  0.7339447800000001  0.5204871900000000   0.5659287500000000  0.7435781600000000  0.3832905000000000   0.7803103500000000  0.9633802100000000  0.8310560400000000   0.5659287500000000  0.7564218400000000  0.8832905000000000   0.4316244000000000  0.5089137500000001  0.1023893800000000   0.2196896500000000  0.4633802100000000  0.6689439600000000   0.6405930399999999  0.2718279400000000  0.4661354000000000   0.4340712500000000  0.2435781600000000  0.1167095000000000   0.2326587400000000  0.2781489800000000  0.2644222700000000   0.7673412600000000  0.7781489800000000  0.2355777300000000   0.0787092200000000  0.2339447800000000  0.9795128100000000   0.7824573800000000  0.2198100100000000  0.7474921999999999   0.3594069600000000  0.7718279400000000  0.0338646000000000   0.0763021600000000  0.5043109000000000  0.8938896100000000   0.5683756000000000  0.0089137500000000  0.3976106200000000   0.2971624100000000  0.9617947900000000  0.8238170800000000   0.0787092200000000  0.2660552200000000  0.4795128100000000   0.5683756000000000  0.4910862500000000  0.8976106200000000   0.2971624100000000  0.5382052100000000  0.3238170800000000   0.2175426200000000  0.7198100100000000  0.7525078000000001   0.2196896500000000  0.0366197900000000  0.1689439600000000   0.9236978400000000  0.4956891000000000  0.1061103900000000   0.9212907800000000  0.7660552200000000  0.0204871900000000   0.7803103500000000  0.5366197900000000  0.3310560400000000   0.2326587400000000  0.2218510200000000  0.7644222700000000   0.7028375900000000  0.0382052100000000  0.1761829200000000   0.7673412600000000  0.7218510200000000  0.7355777299999999vasp-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     3     2     2 0.000 0.000 0.000