# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a2ee5463-c4e0-4d88-809a-58a6fe86a87c/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 Y4Al2O9 / P2_1/c (14) / materials id 5409](https://mdr.nims.go.jp/datasets/18a67cf4-222a-4793-b474-b2a895b84af8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  32</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 O Al Y   1.0     7.3280489400000004    0.0000000000000000    0.0033291700000000     0.0000000000000000   10.4303629000000004    0.0000000000000000    -3.5123483400000000    0.0000000000000000   10.5353522399999999 O Al Y  36   8  16Direct   0.5640045100000000  0.4925428000000000  0.8923682600000000   0.4359954900000000  0.9925427999999999  0.6076317400000000   0.4359954900000000  0.5074572000000002  0.1076317400000000   0.5640045100000000  0.0074572000000000  0.3923682600000000   0.0782160700000000  0.5066277400000000  0.8936161200000000   0.9217839300000000  0.0066277400000000  0.6063838800000000   0.9217839300000000  0.4933722600000000  0.1063838800000000   0.0782160700000000  0.9933722600000000  0.3936161200000000   0.6964653599999999  0.4831403000000000  0.6620686600000000   0.3035346400000000  0.9831403000000000  0.8379313400000000   0.3035346400000000  0.5168596999999999  0.3379313400000000   0.6964653599999999  0.0168597000000000  0.1620686600000000   0.6366007800000000  0.2685109500000000  0.4601185900000000   0.3633992200000000  0.7685109500000000  0.0398814100000000   0.2120266800000000  0.4848782800000000  0.6533420500000000   0.3633992200000000  0.7314890500000000  0.5398814100000000   0.4326639000000000  0.2592139800000000  0.6150881900000000   0.5673361000000000  0.7592139800000000  0.8849118100000000   0.5673361000000000  0.7407860200000000  0.3849118100000000   0.4326639000000000  0.2407860200000000  0.1150881900000000   0.0715570200000000  0.2653522700000000  0.4791443100000000   0.9284429800000000  0.7653522699999999  0.0208556900000000   0.9284429800000000  0.7346477300000001  0.5208556900000000   0.0715570200000000  0.2346477300000000  0.9791443100000000   0.7897174600000000  0.2371771300000000  0.7474458900000001   0.2102825400000000  0.7371771300000001  0.7525541099999999   0.2102825400000000  0.7628228699999999  0.2525541100000000   0.7897174600000000  0.2628228700000000  0.2474458900000000   0.2310739200000000  0.2391258500000000  0.7693627900000000   0.7689260800000000  0.7391258500000000  0.7306372100000000   0.7689260800000000  0.7608741500000000  0.2306372100000000   0.2310739200000000  0.2608741500000000  0.2693627900000000   0.2120266800000000  0.0151217200000000  0.1533420500000000   0.7879733200000000  0.5151217200000000  0.3466579500000000   0.7879733200000000  0.9848782800000000  0.8466579500000000   0.6366007800000000  0.2314890500000000  0.9601185900000000   0.6545066600000000  0.3230962900000000  0.6127881900000001   0.3454933400000000  0.8230962900000001  0.8872118100000000   0.3454933400000000  0.6769037099999999  0.3872118100000000   0.6545066600000000  0.1769037100000000  0.1127881900000000   0.2154070500000000  0.3208754900000000  0.6270685700000000   0.7845929500000000  0.8208754900000000  0.8729314300000000   0.7845929500000000  0.6791245100000001  0.3729314300000000   0.2154070500000000  0.1791245100000000  0.1270685700000000   0.8372328000000000  0.3798123900000000  0.9143844800000001   0.1627672000000000  0.8798123900000000  0.5856155199999999   0.1627672000000000  0.6201876100000000  0.0856155200000000   0.8372328000000000  0.1201876100000000  0.4143844800000000   0.3395158300000000  0.3732966600000000  0.9379675700000000   0.6604841699999999  0.8732966600000001  0.5620324300000000   0.6604841699999999  0.6267033399999999  0.0620324300000000   0.3395158300000000  0.1267033400000000  0.4379675700000000   0.0225750400000000  0.4036262700000000  0.3055249000000000   0.9774249600000000  0.9036262700000000  0.1944751000000000   0.9774249600000000  0.5963737300000000  0.6944751000000000   0.0225750400000000  0.0963737300000000  0.8055249000000000   0.5231564000000000  0.3889611700000000  0.2839314600000000   0.4768436000000000  0.8889611700000000  0.2160685400000000   0.4768436000000000  0.6110388300000000  0.7160685400000000   0.5231564000000000  0.1110388300000000  0.7839314600000000vasp-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     2     2 0.000 0.000 0.000