# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a5663ea3-cf82-475b-91a5-fbb1bf258bd6/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 / P2_1/c (14) / materials id 780422](https://mdr.nims.go.jp/datasets/b7dd32a9-a1c5-4ddc-934f-9eab3d250e9e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     1 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     7.2793307900000004    0.0000000000000000    0.0091111400000000     0.0000000000000000    7.8479988299999999    0.0000000000000000    -1.9970328300000000    0.0000000000000000   15.9040209400000006 La Al O  12  12  36Direct   0.7321469100000000  0.8730692799999999  0.9012712800000000   0.7382261100000000  0.3717276900000000  0.9069417700000000   0.0295571300000000  0.6257113500000000  0.7575167800000000   0.9704428700000000  0.1257113500000000  0.7424832200000000   0.2617738900000000  0.8717276899999999  0.5930582300000000   0.2678530900000000  0.3730692800000000  0.5987287200000000   0.7321469100000000  0.6269307200000001  0.4012712800000000   0.7382261100000000  0.1282723100000000  0.4069417700000000   0.0295571300000000  0.8742886500000000  0.2575167800000000   0.9704428700000000  0.3742886500000000  0.2424832200000000   0.2617738900000000  0.6282723100000001  0.0930582300000000   0.2678530900000000  0.1269307200000000  0.0987287200000000   0.2357474100000000  0.4052103300000000  0.9064056500000000   0.2310891100000000  0.8491317899999999  0.9060410600000000   0.4447853700000000  0.1271365800000000  0.7968544399999999   0.5552146300000000  0.6271365799999999  0.7031455600000001   0.7689108900000000  0.3491317900000000  0.5939589400000000   0.7642525900000000  0.9052103300000000  0.5935943500000000   0.2357474100000000  0.0947896700000000  0.4064056500000000   0.2310891100000000  0.6508682100000001  0.4060410600000000   0.4447853700000000  0.3728634200000000  0.2968544400000000   0.5552146300000000  0.8728634200000001  0.2031455600000000   0.7689108900000000  0.1508682100000000  0.0939589400000000   0.7642525900000000  0.5947896699999999  0.0935943500000000   0.7734575299999999  0.1141030500000000  0.9869166300000000   0.7604655499999999  0.6312934800000001  0.9857702600000000   0.2433994900000000  0.6270268299999999  0.8935820600000000   0.0206064900000000  0.3539735900000000  0.8457000500000000   0.4172688800000000  0.3100757300000000  0.8603834700000000   0.0183011500000000  0.8954945900000000  0.8422946400000000   0.4121045400000000  0.9462812200000000  0.8604834500000000   0.6900000800000000  0.1279634900000000  0.8028734100000000   0.7110087300000000  0.6244629100000000  0.7969054500000000   0.2889912700000000  0.1244629100000000  0.7030945500000000   0.3099999200000000  0.6279634900000000  0.6971265900000000   0.5878954599999999  0.4462812200000000  0.6395165500000000   0.9816988500000000  0.3954945900000000  0.6577053600000000   0.5827311200000000  0.8100757300000000  0.6396165300000001   0.9793935100000000  0.8539735900000001  0.6542999500000000   0.7566005099999999  0.1270268300000000  0.6064179400000000   0.2395344500000000  0.1312934800000000  0.5142297400000000   0.2265424700000000  0.6141030500000000  0.5130833699999999   0.7734575299999999  0.3858969500000000  0.4869166300000000   0.7604655499999999  0.8687065200000000  0.4857702600000000   0.2433994900000000  0.8729731700000000  0.3935820600000000   0.0206064900000000  0.1460264100000000  0.3457000500000000   0.4172688800000000  0.1899242700000000  0.3603834700000000   0.0183011500000000  0.6045054100000000  0.3422946400000000   0.4121045400000000  0.5537187800000001  0.3604834500000000   0.6900000800000000  0.3720365100000000  0.3028734100000000   0.7110087300000000  0.8755370900000000  0.2969054500000000   0.2889912700000000  0.3755370900000000  0.2030945500000000   0.3099999200000000  0.8720365100000000  0.1971265900000000   0.5878954599999999  0.0537187800000000  0.1395165500000000   0.9816988500000000  0.1045054100000000  0.1577053600000000   0.5827311200000000  0.6899242700000000  0.1396165300000000   0.9793935100000000  0.6460264099999999  0.1542999500000000   0.7566005099999999  0.3729731700000000  0.1064179400000000   0.2395344500000000  0.3687065200000000  0.0142297400000000   0.2265424700000000  0.8858969500000000  0.0130833700000000vasp-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     3     1 0.000 0.000 0.000