# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/59bc5b1f-44c7-4c65-8a0d-abadef56bea7/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 Y3AlO6 / Cmc2_1 (36) / materials id 754979](https://mdr.nims.go.jp/datasets/1d696265-7733-465d-be23-0be56d20a11f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</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 Y Al O   1.0     8.7641187800000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.9824109399999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3337626499999997 Y Al O  12   4  24Direct   0.1926179800000000  0.1057812800000000  0.4695057000000000   0.1926179800000000  0.8942187200000000  0.9695057000000000   0.5000000000000000  0.8968762500000000  0.4237101600000000   0.5000000000000000  0.1031237500000000  0.9237101599999999   0.8073820200000000  0.8942187200000000  0.9695057000000000   0.8073820200000000  0.1057812800000000  0.4695057000000000   0.6926179800000001  0.6057812800000000  0.4695057000000000   0.6926179800000001  0.3942187200000000  0.9695057000000000   0.0000000000000000  0.3968762500000000  0.4237101600000000   0.0000000000000000  0.6031237500000000  0.9237101599999999   0.3073820200000000  0.3942187200000000  0.9695057000000000   0.3073820200000000  0.6057812800000000  0.4695057000000000   0.5000000000000000  0.6940335000000000  0.0051045200000000   0.5000000000000000  0.3059665000000000  0.5051045199999999   0.0000000000000000  0.1940335000000000  0.0051045200000000   0.0000000000000000  0.8059665000000000  0.5051045199999999   0.3397318800000000  0.0155882800000000  0.1978936600000000   0.3397318800000000  0.9844117200000000  0.6978936600000001   0.3456825400000000  0.7621017000000000  0.1716966500000000   0.3456825400000000  0.2378983000000000  0.6716966500000000   0.5000000000000000  0.5434448200000002  0.1334821200000000   0.5000000000000000  0.7141910499999999  0.6755591500000000   0.5000000000000000  0.2858089500000000  0.1755591500000000   0.5000000000000000  0.4565551800000000  0.6334821200000000   0.6543174600000000  0.7621017000000000  0.1716966500000000   0.6543174600000000  0.2378983000000000  0.6716966500000000   0.6602681200000000  0.9844117200000000  0.6978936600000001   0.6602681200000000  0.0155882800000000  0.1978936600000000   0.8397318800000000  0.5155882800000000  0.1978936600000000   0.8397318800000000  0.4844117200000000  0.6978936600000001   0.8456825400000000  0.2621017000000000  0.1716966500000000   0.8456825400000000  0.7378983000000000  0.6716966500000000   0.0000000000000000  0.0434448200000000  0.1334821200000000   0.0000000000000000  0.2141910500000000  0.6755591500000000   0.0000000000000000  0.7858089500000001  0.1755591500000000   0.0000000000000000  0.9565551799999999  0.6334821200000000   0.1543174600000000  0.2621017000000000  0.1716966500000000   0.1543174600000000  0.7378983000000000  0.6716966500000000   0.1602681200000000  0.4844117200000000  0.6978936600000001   0.1602681200000000  0.5155882800000000  0.1978936600000000vasp-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     4 0.000 0.000 0.000