# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/01b15477-f2e4-413b-9451-a40cb2d4f6cd/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 SrBi2B2O7 / P6_3/m (176) / materials id 558323](https://mdr.nims.go.jp/datasets/ae4b1dff-0d29-4df8-9277-711822ae3f3f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  12</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  12</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  42</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 Sr Bi B O   1.0     9.0806405600000009   -0.0000000400000000    0.0000000000000000    -4.5403202399999998    7.8640654300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.8035486600000006 Sr Bi B O   6  12  12  42Direct   0.9518081500000000  0.3246017200000000  0.7500000000000000   0.6272064200000000  0.9518081500000000  0.2500000000000000   0.3727935800000000  0.0481918500000000  0.7500000000000000   0.6753982800000000  0.6272064200000000  0.7500000000000000   0.0481918500000000  0.6753982800000000  0.2500000000000000   0.3246017200000000  0.3727935800000000  0.2500000000000000   0.3142480600000000  0.3444897800000000  0.9136608800000000   0.9697583000000000  0.3142480600000000  0.0863391200000000   0.3142480600000000  0.3444897800000000  0.5863391200000000   0.6555102200000000  0.9697583000000000  0.5863391200000000   0.0302417000000000  0.6857519400000001  0.9136608800000000   0.3444897800000000  0.0302417000000000  0.4136608800000000   0.3444897800000000  0.0302417000000000  0.0863391200000000   0.6857519400000001  0.6555102200000000  0.4136608800000000   0.9697583000000000  0.3142480600000000  0.4136608800000000   0.6555102200000000  0.9697583000000000  0.9136608800000000   0.6857519400000001  0.6555102200000000  0.0863391200000000   0.0302417000000000  0.6857519400000001  0.5863391200000000   0.6666666700000000  0.3333333300000000  0.3661927300000000   0.6666666700000000  0.3333333300000000  0.5768520300000000   0.3333333300000000  0.6666666700000000  0.4231479700000000   0.0000000000000000  0.0000000000000000  0.8866978300000000   0.3333333300000000  0.6666666700000000  0.0768520300000000   0.0000000000000000  0.0000000000000000  0.3866978300000000   0.0000000000000000  0.0000000000000000  0.6133021700000000   0.6666666700000000  0.3333333300000000  0.1338072700000000   0.0000000000000000  0.0000000000000000  0.1133021700000000   0.3333333300000000  0.6666666700000000  0.8661927300000000   0.3333333300000000  0.6666666700000000  0.6338072699999999   0.6666666700000000  0.3333333300000000  0.9231479700000000   0.8618273100000000  0.0246785400000000  0.3873039900000000   0.1628512400000000  0.1381726900000000  0.1126960100000000   0.1731990100000000  0.6512378900000000  0.4217866100000000   0.1628512400000000  0.1381726900000000  0.3873039900000000   0.4962895300000000  0.6941149099999999  0.6310083399999999   0.1978253700000000  0.5037104700000000  0.8689916600000001   0.1978253700000000  0.5037104700000000  0.6310083399999999   0.0246785400000000  0.1628512400000000  0.6126960100000001   0.6941149099999999  0.1978253700000000  0.3689916600000000   0.3373446100000000  0.9585658800000000  0.2500000000000000   0.3787787400000000  0.3373446100000000  0.7500000000000000   0.5219611199999998  0.1731990100000000  0.9217866100000001   0.3487621100000000  0.5219611199999998  0.4217866100000000   0.9753214600000000  0.8371487600000000  0.1126960100000000   0.6212212600000000  0.6626553900000001  0.2500000000000000   0.4780388800000000  0.8268009900000000  0.0782133900000000   0.1381726900000000  0.9753214600000000  0.6126960100000001   0.4962895300000000  0.6941149099999999  0.8689916600000001   0.1381726900000000  0.9753214600000000  0.8873039900000000   0.6941149099999999  0.1978253700000000  0.1310083400000000   0.4780388800000000  0.8268009900000000  0.4217866100000000   0.3058850900000000  0.8021746300000000  0.6310083399999999   0.8268009900000000  0.3487621100000000  0.5782133899999999   0.8268009900000000  0.3487621100000000  0.9217866100000001   0.8021746300000000  0.4962895300000000  0.3689916600000000   0.0246785400000000  0.1628512400000000  0.8873039900000000   0.5219611199999998  0.1731990100000000  0.5782133899999999   0.0414341200000000  0.3787787400000000  0.2500000000000000   0.6626553900000001  0.0414341200000000  0.7500000000000000   0.8371487600000000  0.8618273100000000  0.6126960100000001   0.3058850900000000  0.8021746300000000  0.8689916600000001   0.8021746300000000  0.4962895300000000  0.1310083400000000   0.8371487600000000  0.8618273100000000  0.8873039900000000   0.9753214600000000  0.8371487600000000  0.3873039900000000   0.6512378900000000  0.4780388800000000  0.9217866100000001   0.8618273100000000  0.0246785400000000  0.1126960100000000   0.5037104700000000  0.3058850900000000  0.1310083400000000   0.9585658800000000  0.6212212600000000  0.7500000000000000   0.3487621100000000  0.5219611199999998  0.0782133900000000   0.6512378900000000  0.4780388800000000  0.5782133899999999   0.5037104700000000  0.3058850900000000  0.3689916600000000   0.1731990100000000  0.6512378900000000  0.0782133900000000vasp-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     3     2 0.000 0.000 0.000