# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cbe7d47c-85a6-4724-89da-88e6b965e09d/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 LaAlO3 / Cmcm (63) / materials id 768518](https://mdr.nims.go.jp/datasets/0a244a63-9eca-4420-a6f4-79af36119e68)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  24</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 La Al O   1.0    12.1859003200000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.0284659400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1704833200000007 La Al O  12  12  36Direct   0.8299314400000000  0.0000000000000000  0.0000000000000000   0.8299314400000000  0.0000000000000000  0.5000000000000000   0.6700685600000000  0.5000000000000000  0.0000000000000000   0.6700685600000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.3299314400000000  0.5000000000000000  0.0000000000000000   0.3299314400000000  0.5000000000000000  0.5000000000000000   0.1700685600000000  0.0000000000000000  0.0000000000000000   0.1700685600000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.8701092800000000  0.7044713600000000  0.2500000000000000   0.8701092800000000  0.2955286400000000  0.7500000000000000   0.6298907200000000  0.2044713600000000  0.2500000000000000   0.6298907200000000  0.7955286400000000  0.7500000000000000   0.5000000000000000  0.4042610800000000  0.7500000000000000   0.5000000000000000  0.5957389200000001  0.2500000000000000   0.3701092800000000  0.2044713600000000  0.2500000000000000   0.3701092800000000  0.7955286400000000  0.7500000000000000   0.1298907200000000  0.7044713600000000  0.2500000000000000   0.1298907200000000  0.2955286400000000  0.7500000000000000   0.0000000000000000  0.9042610799999999  0.7500000000000000   0.0000000000000000  0.0957389200000000  0.2500000000000000   0.8782175200000000  0.0432932800000000  0.7500000000000000   0.8782175200000000  0.9567067200000000  0.2500000000000000   0.8230170900000000  0.6567567300000000  0.0915452400000000   0.8230170900000000  0.6567567300000000  0.4084547600000000   0.8230170900000000  0.3432432700000000  0.9084547600000000   0.8230170900000000  0.3432432700000000  0.5915452400000001   0.6769829100000000  0.1567567300000000  0.0915452400000000   0.6769829100000000  0.1567567300000000  0.4084547600000000   0.6769829100000000  0.8432432700000000  0.9084547600000000   0.6769829100000000  0.8432432700000000  0.5915452400000001   0.6217824800000000  0.4567067200000000  0.2500000000000000   0.6217824800000000  0.5432932800000000  0.7500000000000000   0.5000000000000000  0.9098485400000000  0.7500000000000000   0.5000000000000000  0.3126941900000000  0.9108683399999999   0.5000000000000000  0.3126941900000000  0.5891316600000001   0.5000000000000000  0.6873058100000000  0.4108683400000000   0.5000000000000000  0.6873058100000000  0.0891316600000000   0.5000000000000000  0.0901514600000000  0.2500000000000000   0.3782175200000000  0.5432932800000000  0.7500000000000000   0.3782175200000000  0.4567067200000000  0.2500000000000000   0.3230170900000000  0.1567567300000000  0.0915452400000000   0.3230170900000000  0.1567567300000000  0.4084547600000000   0.3230170900000000  0.8432432700000000  0.9084547600000000   0.3230170900000000  0.8432432700000000  0.5915452400000001   0.1769829100000000  0.6567567300000000  0.0915452400000000   0.1769829100000000  0.6567567300000000  0.4084547600000000   0.1769829100000000  0.3432432700000000  0.9084547600000000   0.1769829100000000  0.3432432700000000  0.5915452400000001   0.1217824800000000  0.9567067200000000  0.2500000000000000   0.1217824800000000  0.0432932800000000  0.7500000000000000   0.0000000000000000  0.4098485400000000  0.7500000000000000   0.0000000000000000  0.8126941900000000  0.9108683399999999   0.0000000000000000  0.8126941900000000  0.5891316600000001   0.0000000000000000  0.1873058100000000  0.4108683400000000   0.0000000000000000  0.1873058100000000  0.0891316600000000   0.0000000000000000  0.5901514600000000  0.2500000000000000vasp-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     3     2 0.000 0.000 0.000