# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b01631a7-8363-4999-ad03-c3e305e538a4/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 Lu3AlO6 / Cmc2_1 (36) / materials id 768573](https://mdr.nims.go.jp/datasets/1795dbb9-83d3-4924-9d31-22bf08cc2ac6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </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 Lu Al O   1.0     8.5366922600000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6880487300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2184088300000004 Lu Al O  12   4  24Direct   0.6922862200000000  0.6052091200000000  0.4772699800000000   0.6922862200000000  0.3947908800000000  0.9772699800000000   0.0000000000000000  0.3979683700000000  0.4283369300000000   0.0000000000000000  0.6020316299999999  0.9283369299999999   0.3077137800000000  0.3947908800000000  0.9772699800000000   0.3077137800000000  0.6052091200000000  0.4772699800000000   0.1922862200000000  0.1052091200000000  0.4772699800000000   0.1922862200000000  0.8947908800000000  0.9772699800000000   0.5000000000000000  0.8979683700000000  0.4283369300000000   0.5000000000000000  0.1020316300000000  0.9283369299999999   0.8077137800000000  0.8947908800000000  0.9772699800000000   0.8077137800000000  0.1052091200000000  0.4772699800000000   0.0000000000000000  0.1948960200000000  0.0101812900000000   0.0000000000000000  0.8051039799999999  0.5101812900000000   0.5000000000000000  0.6948960200000001  0.0101812900000000   0.5000000000000000  0.3051039800000000  0.5101812900000000   0.8392922400000000  0.5175715100000000  0.2033123100000000   0.8392922400000000  0.4824284900000000  0.7033123100000001   0.8429253300000000  0.2640000100000000  0.1834273700000000   0.8429253300000000  0.7359999900000000  0.6834273700000000   0.0000000000000000  0.0410600800000000  0.1444898000000000   0.0000000000000000  0.2153301400000000  0.6743306600000001   0.0000000000000000  0.7846698599999999  0.1743306600000000   0.0000000000000000  0.9589399199999999  0.6444898000000000   0.1570746700000000  0.2640000100000000  0.1834273700000000   0.1570746700000000  0.7359999900000000  0.6834273700000000   0.1607077600000000  0.5175715100000000  0.2033123100000000   0.1607077600000000  0.4824284900000000  0.7033123100000001   0.3392922400000000  0.0175715100000000  0.2033123100000000   0.3392922400000000  0.9824284900000000  0.7033123100000001   0.3429253300000000  0.7640000100000000  0.1834273700000000   0.3429253300000000  0.2359999900000000  0.6834273700000000   0.5000000000000000  0.5410600800000001  0.1444898000000000   0.5000000000000000  0.7153301400000001  0.6743306600000001   0.5000000000000000  0.2846698600000000  0.1743306600000000   0.5000000000000000  0.4589399200000000  0.6444898000000000   0.6570746700000001  0.7640000100000000  0.1834273700000000   0.6570746700000001  0.2359999900000000  0.6834273700000000   0.6607077600000000  0.0175715100000000  0.2033123100000000   0.6607077600000000  0.9824284900000000  0.7033123100000001vasp-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