# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5883a0cc-09ef-4640-9ff4-bc5c823e754b/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 BeAlSiHO5 / P2_1/c (14) / materials id 759686](https://mdr.nims.go.jp/datasets/2e6d4f6e-cabb-47c6-bab0-f44ae4d8d3ae)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </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>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  80</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 Be Al Si H O   1.0     4.6349094500000003    0.0000000000000000    0.0022562500000000     0.0000000000000000   14.3521482900000006    0.0000000000000000    -0.8519499900000000    0.0000000000000000    4.7166483699999997 Be Al Si H O   4   4   4   4  20Direct   0.4563519100000000  0.6990034800000000  0.1722567800000000   0.5436480900000000  0.1990034800000000  0.3277432200000000   0.4563519100000000  0.8009965200000000  0.6722567800000000   0.5436480900000000  0.3009965200000000  0.8277432200000000   0.9585069600000000  0.5552536000000000  0.2480682500000000   0.0414930400000000  0.0552536000000000  0.2519317500000000   0.9585069600000000  0.9447464000000000  0.7480682500000000   0.0414930400000000  0.4447464000000000  0.7519317500000000   0.5368407700000000  0.8999486800000001  0.1761718900000000   0.4631592300000000  0.3999486800000000  0.3238281100000000   0.5368407700000000  0.6000513199999999  0.6761718900000000   0.4631592300000000  0.1000513200000000  0.8238281100000000   0.9810624000000000  0.7047152300000000  0.0203195100000000   0.0189376000000000  0.2047152300000000  0.4796804900000000   0.9810624000000000  0.7952847700000000  0.5203195100000000   0.0189376000000000  0.2952847700000000  0.9796804900000000   0.3484165000000000  0.1229481100000000  0.1232101500000000   0.2096441100000000  0.9468693900000000  0.1008669300000000   0.4702993400000000  0.2995381100000000  0.1561050400000000   0.2363881200000000  0.4683037100000000  0.1183277700000000   0.1200343500000000  0.6684821000000001  0.1568313300000000   0.8799656500000000  0.1684821000000000  0.3431686700000000   0.7636118800000000  0.9683037100000000  0.3816722300000000   0.5297006600000000  0.7995381100000000  0.3438949600000000   0.7903558900000001  0.4468693900000000  0.3991330700000000   0.6515835000000000  0.6229481100000001  0.3767898500000000   0.3484165000000000  0.3770518900000000  0.6232101500000000   0.2096441100000000  0.5531306100000000  0.6008669300000000   0.4702993400000000  0.2004618900000000  0.6561050399999999   0.2363881200000000  0.0316962900000000  0.6183277700000001   0.1200343500000000  0.8315179000000000  0.6568313299999999   0.8799656500000000  0.3315179000000000  0.8431686700000001   0.7636118800000000  0.5316962900000000  0.8816722299999999   0.5297006600000000  0.7004618899999999  0.8438949600000000   0.7903558900000001  0.0531306100000000  0.8991330700000000   0.6515835000000000  0.8770518899999999  0.8767898500000000vasp-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     1     4 0.000 0.000 0.000