# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fd1a1dc9-0613-4000-b6bf-93c750238b51/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 Y2BeO4 / Pnma (62) / materials id 5905](https://mdr.nims.go.jp/datasets/5d4abffb-3077-4fa6-b7b6-69e3f5eb3fd9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     6     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Be O Y   1.0    10.3498628000000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.5139420800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8452285800000006 Be O Y   4  16   8Direct   0.6958976500000000  0.2500000000000000  0.1255588700000000   0.3041023500000000  0.7500000000000000  0.8744411300000000   0.8041023500000000  0.7500000000000000  0.6255588700000000   0.1958976500000000  0.2500000000000000  0.3744411300000000   0.5465559400000000  0.2500000000000000  0.1504476500000000   0.4534440600000000  0.7500000000000000  0.8495523500000000   0.9534440600000000  0.7500000000000000  0.6504476500000000   0.0465559400000000  0.2500000000000000  0.3495523500000000   0.2801831000000000  0.2500000000000000  0.2440143300000000   0.7198169000000000  0.7500000000000000  0.7559856700000001   0.2198169000000000  0.7500000000000000  0.7440143299999999   0.7801831000000000  0.2500000000000000  0.2559856700000000   0.2491023800000000  0.7500000000000000  0.0190462900000000   0.7508976199999999  0.2500000000000000  0.9809537100000000   0.2508976200000000  0.2500000000000000  0.5190462900000000   0.7491023800000001  0.7500000000000000  0.4809537100000000   0.9846023500000000  0.7500000000000000  0.1140522900000000   0.0153976500000000  0.2500000000000000  0.8859477099999999   0.5153976499999999  0.2500000000000000  0.6140522900000001   0.4846023500000000  0.7500000000000000  0.3859477100000000   0.6157958100000001  0.2500000000000000  0.4099924500000000   0.3842041900000000  0.7500000000000000  0.5900075499999999   0.8842041899999999  0.7500000000000000  0.9099924500000000   0.1157958100000000  0.2500000000000000  0.0900075500000000   0.5904147900000001  0.2500000000000000  0.8225956900000000   0.4095852100000000  0.7500000000000000  0.1774043100000000   0.9095852100000000  0.7500000000000000  0.3225956900000000   0.0904147900000000  0.2500000000000000  0.6774043100000000vasp-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     6     2 0.000 0.000 0.000