# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eb112808-60bd-4db2-9a2b-379986552467/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 SrSi2(BO4)2 / Pnma (62) / materials id 6032](https://mdr.nims.go.jp/datasets/00b9a60d-2eb2-483c-a53a-de7575471986)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 B O Si Sr   1.0     8.1870069300000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9194879100000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9499901099999999 B O Si Sr   8  32   8   4Direct   0.7356861699999999  0.9186342800000000  0.9162002600000000   0.2356861700000000  0.9186342800000000  0.5837997400000000   0.7643138300000000  0.4186342800000000  0.4162002600000000   0.7356861699999999  0.5813657200000000  0.9162002600000000   0.2643138300000000  0.0813657200000000  0.0837997400000000   0.2643138300000000  0.4186342800000000  0.0837997400000000   0.2356861700000000  0.5813657200000000  0.5837997400000000   0.7643138300000000  0.0813657200000000  0.4162002600000000   0.6945527100000000  0.2500000000000000  0.4173118200000000   0.8054472900000000  0.7500000000000000  0.9173118200000000   0.1945527100000000  0.2500000000000000  0.0826881800000000   0.3054472900000000  0.7500000000000000  0.5826881800000000   0.9926070299999999  0.7500000000000000  0.3283908100000000   0.0073929700000000  0.2500000000000000  0.6716091900000001   0.4926070300000000  0.7500000000000000  0.1716091900000000   0.5073929700000002  0.2500000000000000  0.8283908100000000   0.0922784600000000  0.9260640800000000  0.6810787400000000   0.9077215400000000  0.4260640800000000  0.3189212600000000   0.5922784600000000  0.5739359200000000  0.8189212600000000   0.4077215400000000  0.0739359200000000  0.1810787400000000   0.8014668500000000  0.0125408400000000  0.5667200500000000   0.1985331500000000  0.5125408400000000  0.4332799500000000   0.3014668500000000  0.4874591600000000  0.9332799500000000   0.6985331500000000  0.9874591600000000  0.0667200500000000   0.1985331500000000  0.9874591600000000  0.4332799500000000   0.8014668500000000  0.4874591600000000  0.5667200500000000   0.6985331500000000  0.5125408400000000  0.0667200500000000   0.3014668500000000  0.0125408400000000  0.9332799500000000   0.8670058100000000  0.0355134800000000  0.8602505800000000   0.1329941900000000  0.5355134800000000  0.1397494200000000   0.3670058100000000  0.4644865200000000  0.6397494200000000   0.6329941900000000  0.9644865200000000  0.3602505800000000   0.1329941900000000  0.9644865200000000  0.1397494200000000   0.8670058100000000  0.4644865200000000  0.8602505800000000   0.6329941900000000  0.5355134800000000  0.3602505800000000   0.3670058100000000  0.0355134800000000  0.6397494200000000   0.5922784600000000  0.9260640800000000  0.8189212600000000   0.4077215400000000  0.4260640800000000  0.1810787400000000   0.0922784600000000  0.5739359200000000  0.6810787400000000   0.9077215400000000  0.0739359200000000  0.3189212600000000   0.4399870800000000  0.0574218300000000  0.8089121400000000   0.5600129200000000  0.5574218300000000  0.1910878600000000   0.9399870800000000  0.4425781700000000  0.6910878600000000   0.0600129200000000  0.9425781700000000  0.3089121400000000   0.5600129200000000  0.9425781700000000  0.1910878600000000   0.4399870800000000  0.4425781700000000  0.8089121400000000   0.0600129200000000  0.5574218300000000  0.3089121400000000   0.9399870800000000  0.0574218300000000  0.6910878600000000   0.8888196400000000  0.2500000000000000  0.0772971200000000   0.1111803600000000  0.7500000000000000  0.9227028800000000   0.3888196400000000  0.2500000000000000  0.4227028800000000   0.6111803600000000  0.7500000000000000  0.5772971200000000vasp-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     3     2 0.000 0.000 0.000