# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/df3c6649-da34-40fa-9c8d-2352be80ae1e/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 Al(HO)3 / P2_1/c (14) / materials id 560572](https://mdr.nims.go.jp/datasets/2c023da0-9446-44b6-a460-ee2e042569a8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 Al H O   1.0     4.9983085000000003    0.0000000000000000    0.0091001000000000     0.0000000000000000    8.6818302799999998    0.0000000000000000    -4.9368012200000004    0.0000000000000000    9.1502060699999994 Al H O   8  24  24Direct   0.9520791000000000  0.1655098300000000  0.4962366900000000   0.5393944700000000  0.6642492300000000  0.5036711800000000   0.9520791000000000  0.3344901700000000  0.9962366900000000   0.5393944700000000  0.8357507700000000  0.0036711800000000   0.0479209000000000  0.6655098300000000  0.0037633100000000   0.4606055300000000  0.3357507700000000  0.4963288200000000   0.4606055300000000  0.1642492300000000  0.9963288200000000   0.0479209000000000  0.8344901700000000  0.5037633100000001   0.1391591800000000  0.0832706400000000  0.1149155300000000   0.5057470500000000  0.2610341400000000  0.2814640000000000   0.5553077300000000  0.5492664800000000  0.8721469900000001   0.8028727000000000  0.8997598400000000  0.6560263500000000   0.4942529500000000  0.7610341400000000  0.2185360000000000   0.2469675600000000  0.5048880000000000  0.2870983700000000   0.4446922700000000  0.4507335200000000  0.1278530100000000   0.8800815600000000  0.2056529700000000  0.7132324100000000   0.4942529500000000  0.7389658600000000  0.7185360000000001   0.5553077300000000  0.9507335200000000  0.3721469900000000   0.8608408200000000  0.9167293599999999  0.8850844700000000   0.1971273000000000  0.1002401600000000  0.3439736500000000   0.4446922700000000  0.0492664800000000  0.6278530099999999   0.8028727000000000  0.6002401600000000  0.1560263500000000   0.1199184400000000  0.7943470300000000  0.2867675900000000   0.1971273000000000  0.3997598400000000  0.8439736500000000   0.7530324400000000  0.4951120000000000  0.7129016300000000   0.7530324400000000  0.0048880000000000  0.2129016300000000   0.2469675600000000  0.9951120000000000  0.7870983700000000   0.5057470500000000  0.2389658600000000  0.7814639999999999   0.1391591800000000  0.4167293600000000  0.6149155300000000   0.1199184400000000  0.7056529700000000  0.7867675900000000   0.8608408200000000  0.5832706400000001  0.3850844700000000   0.8800815600000000  0.2943470300000000  0.2132324100000000   0.2423669800000000  0.1763159100000000  0.1055248300000000   0.2430891500000000  0.0143468500000000  0.6134406200000000   0.2549765100000000  0.9878078200000000  0.8848392300000000   0.7450234900000000  0.0121921800000000  0.1151607700000000   0.1464029600000000  0.3054266800000000  0.8789008300000000   0.7450234900000000  0.4878078200000000  0.6151607700000000   0.6480823099999999  0.1980909400000000  0.8799462200000000   0.8535970400000000  0.8054266800000001  0.6210991699999999   0.3519176900000000  0.8019090600000001  0.1200537800000000   0.7569108500000000  0.5143468500000000  0.8865593800000000   0.7576330200000000  0.8236840900000000  0.8944751700000000   0.2430891500000000  0.4856531500000000  0.1134406200000000   0.7576330200000000  0.6763159100000000  0.3944751700000000   0.2423669800000000  0.3236840900000000  0.6055248300000000   0.8535970400000000  0.6945733199999999  0.1210991700000000   0.3519176900000000  0.6980909399999999  0.6200537800000000   0.1464029600000000  0.1945733200000000  0.3789008300000000   0.6480823099999999  0.3019090600000000  0.3799462200000000   0.7423993600000001  0.3293092500000000  0.1111402500000000   0.2576006400000000  0.8293092500000000  0.3888597500000000   0.7569108500000000  0.9856531500000000  0.3865593800000000   0.7423993600000001  0.1706907500000000  0.6111402500000001   0.2549765100000000  0.5121921800000000  0.3848392300000000   0.2576006400000000  0.6706907500000000  0.8888597499999999vasp-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     2     2 0.000 0.000 0.000