# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3bf7878c-d3fe-40b3-9fd3-ff4d36d837ee/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 Ba2Si3O8 / P2_1/c (14) / materials id 29222](https://mdr.nims.go.jp/datasets/033046b8-e003-488b-a5ac-5a18c2c730dc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 Si Ba   1.0    12.5037389500000007    0.0000000000000000   -0.0084122700000000     0.0000000000000000    4.6860931800000003    0.0000000000000000    -0.8554079200000000    0.0000000000000000   13.9565013100000002 O Si Ba  32  12   8Direct   0.9989271900000000  0.8437178300000000  0.2128096900000000   0.0010728100000000  0.3437178300000000  0.2871903100000000   0.0010728100000000  0.1562821700000000  0.7871903099999999   0.9989271900000000  0.6562821700000000  0.7128096900000001   0.9641697900000000  0.2639008400000000  0.0882467000000000   0.0358302100000000  0.7639008400000000  0.4117533000000000   0.0358302100000000  0.7360991600000000  0.9117533000000000   0.9641697900000000  0.2360991600000000  0.5882467000000000   0.1553464900000000  0.2059429700000000  0.1716644200000000   0.8446535100000000  0.7059429699999999  0.3283355800000000   0.8446535100000000  0.7940570300000001  0.8283355800000000   0.1553464900000000  0.2940570300000000  0.6716644199999999   0.2874799900000000  0.2620827300000000  0.3337030600000000   0.7125200100000000  0.7620827300000000  0.1662969400000000   0.7125200100000000  0.7379172700000001  0.6662969400000001   0.2874799900000000  0.2379172700000000  0.8337030599999999   0.3180011100000000  0.8461324600000000  0.2106845300000000   0.6819988900000000  0.3461324600000000  0.2893154700000000   0.6819988900000000  0.1538675400000000  0.7893154700000000   0.3180011100000000  0.6538675400000000  0.7106845300000000   0.4725829200000000  0.7505851100000001  0.5833736700000001   0.5274170800000000  0.2505851100000000  0.9166263300000000   0.5274170800000000  0.2494148900000000  0.4166263300000000   0.4725829200000000  0.7494148899999999  0.0833736700000000   0.2656826900000000  0.7691297400000000  0.5207548500000000   0.7343173100000000  0.2691297400000000  0.9792451500000000   0.7343173100000000  0.2308702600000000  0.4792451500000000   0.2656826900000000  0.7308702600000000  0.0207548500000000   0.3540808500000000  0.1537526800000000  0.6497230800000000   0.6459191500000000  0.6537526800000000  0.8502769200000000   0.6459191500000000  0.8462473200000000  0.3502769200000000   0.3540808500000000  0.3462473200000000  0.1497230800000000   0.0261957300000000  0.1786035500000000  0.1870298700000000   0.9738042700000000  0.6786035500000001  0.3129701300000000   0.9738042700000000  0.8213964499999999  0.8129701300000001   0.0261957300000000  0.3213964500000000  0.6870298699999999   0.2769109900000000  0.1778826300000000  0.2232589100000000   0.7230890100000000  0.6778826300000000  0.2767410900000000   0.7230890100000000  0.8221173700000000  0.7767410900000000   0.2769109900000000  0.3221173700000000  0.7232589100000000   0.3513824400000000  0.6838508300000000  0.1102448700000000   0.6486175599999999  0.1838508300000000  0.3897551300000000   0.6486175599999999  0.3161491700000000  0.8897551299999999   0.3513824400000000  0.8161491700000000  0.6102448700000001   0.1442714600000000  0.2465333100000000  0.4678457100000000   0.8557285400000000  0.7465333100000000  0.0321542900000000   0.8557285400000000  0.7534666900000000  0.5321542900000000   0.1442714600000000  0.2534666900000000  0.9678457100000000   0.4174050300000000  0.7281258700000000  0.3897534000000000   0.5825949699999999  0.2281258700000000  0.1102466000000000   0.5825949699999999  0.2718741300000000  0.6102466000000000   0.4174050300000000  0.7718741300000000  0.8897534000000000vasp-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     4     1 0.000 0.000 0.000