# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ce084dd2-712c-4d68-8c23-9e4e70075860/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 Sr4NdNb2Al3O15 / R-3m (166) / materials id 677283](https://mdr.nims.go.jp/datasets/d390145d-9036-414f-9107-f938084b9156)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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>    <rc><c>  12</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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>  90</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 Sr Nd Nb Al O   1.0     5.4663872700000002    0.0000000000000000    0.0000000000000000    -2.7331936400000001    4.7340302400000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   67.1444966800000032 Sr Nd Nb Al O  24   6  12  18  90Direct   0.3333333300000000  0.6666666700000000  0.7142070400000000   0.6666666700000000  0.3333333300000000  0.7826927800000000   0.0000000000000000  0.0000000000000000  0.7492117899999999   0.0000000000000000  0.0000000000000000  0.8500675300000000   0.3333333300000000  0.6666666700000000  0.8165991400000000   0.3333333300000000  0.6666666700000000  0.9174548800000000   0.6666666700000000  0.3333333300000000  0.8839738900000000   0.0000000000000000  0.0000000000000000  0.9524596200000000   0.0000000000000000  0.0000000000000000  0.0475403800000000   0.3333333300000000  0.6666666700000000  0.1160261100000000   0.6666666700000000  0.3333333300000000  0.0825451200000000   0.6666666700000000  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0.5032481799999999  0.0064963600000000  0.6512018399999999   0.1634184900000000  0.8365815100000000  0.6821314900000000   0.8308490300000000  0.6616980500000000  0.6185938200000001   0.1705547200000000  0.8294452800000001  0.5838385800000000   0.9935036400000000  0.4967518200000000  0.6512018399999999   0.6731630300000000  0.8365815100000000  0.6821314900000000   0.5032481799999999  0.4967518200000000  0.6512018399999999   0.1634184900000000  0.3268369700000000  0.6821314900000000vasp-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     4     4     1 0.000 0.000 0.000