# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d4ad7336-c4bb-4d32-98d4-f17b0f64948e/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 SrAl2B2O7 / R-3c (167) / materials id 558669](https://mdr.nims.go.jp/datasets/4a370585-d23b-41d1-863c-9acd91445698)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 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>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 Al B O   1.0     4.9229127500000001    0.0000000000000000    0.0000000000000000    -2.4614563700000001    4.2633675000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   47.9572748300000029 Sr Al B O   6  12  12  42Direct   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.2851242300000000   0.0000000000000000  0.0000000000000000  0.2148757700000000   0.6666666700000000  0.3333333300000000  0.0482091100000000   0.6666666700000000  0.3333333300000000  0.1184575600000000   0.6666666700000000  0.3333333300000000  0.6184575600000000   0.6666666700000000  0.3333333300000000  0.5482091100000002   0.3333333300000000  0.6666666700000000  0.3815424400000000   0.3333333300000000  0.6666666700000000  0.4517908900000000   0.3333333300000000  0.6666666700000000  0.9517908899999999   0.3333333300000000  0.6666666700000000  0.8815424400000000   0.0000000000000000  0.0000000000000000  0.7148757700000000   0.0000000000000000  0.0000000000000000  0.7851242300000000   0.3333333300000000  0.6666666700000000  0.0336899400000000   0.6666666700000000  0.3333333300000000  0.2003566000000000   0.3333333300000000  0.6666666700000000  0.2996434000000000   0.0000000000000000  0.0000000000000000  0.1329767300000000   0.0000000000000000  0.0000000000000000  0.3670232700000000   0.3333333300000000  0.6666666700000000  0.5336899399999999   0.0000000000000000  0.0000000000000000  0.6329767300000000   0.6666666700000000  0.3333333300000000  0.4663100600000000   0.6666666700000000  0.3333333300000000  0.7003566000000000   0.0000000000000000  0.0000000000000000  0.8670232700000000   0.6666666700000000  0.3333333300000000  0.9663100600000000   0.3333333300000000  0.6666666700000000  0.7996434000000000   0.3910307300000000  0.4204480200000000  0.0325148700000000   0.0294173100000000  0.6089692700000000  0.0325148700000000   0.3627506400000000  0.0871146900000000  0.1991815300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.7243640600000000  0.6372493600000000  0.1991815300000000   0.3039160300000000  0.2462186400000000  0.1341518000000000   0.9128853100000001  0.2756359400000000  0.1991815300000000   0.6372493600000000  0.7243640600000000  0.3008184700000000   0.2756359400000000  0.9128853100000001  0.3008184700000000   0.5795519800000000  0.9705826900000000  0.0325148700000000   0.0871146900000000  0.3627506400000000  0.3008184700000000   0.7537813600000001  0.0576973900000000  0.1341518000000000   0.9423026100000000  0.6960839700000000  0.1341518000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0576973900000000  0.7537813600000001  0.3658482000000000   0.6960839700000000  0.9423026100000000  0.3658482000000000   0.0294173100000000  0.4204480200000000  0.5325148700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3910307300000000  0.9705826900000000  0.5325148700000000   0.9705826900000000  0.5795519800000000  0.4674851300000000   0.5795519800000000  0.6089692700000000  0.5325148700000000   0.3039160300000000  0.0576973900000000  0.6341517999999999   0.9423026100000000  0.2462186400000000  0.6341517999999999   0.2462186400000000  0.3039160300000000  0.3658482000000000   0.7537813600000001  0.6960839700000000  0.6341517999999999   0.4204480200000000  0.3910307300000000  0.4674851300000000   0.6089692700000000  0.0294173100000000  0.4674851300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.7243640600000000  0.0871146900000000  0.6991815299999999   0.3627506400000000  0.2756359400000000  0.6991815299999999   0.6960839700000000  0.7537813600000001  0.8658482000000001   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0576973900000000  0.3039160300000000  0.8658482000000001   0.6372493600000000  0.9128853100000001  0.8008184700000001   0.2462186400000000  0.9423026100000000  0.8658482000000001   0.9705826900000000  0.3910307300000000  0.9674851300000000   0.6089692700000000  0.5795519800000000  0.9674851300000000   0.9128853100000001  0.6372493600000000  0.6991815299999999   0.4204480200000000  0.0294173100000000  0.9674851300000000   0.0871146900000000  0.7243640600000000  0.8008184700000001   0.2756359400000000  0.3627506400000000  0.8008184700000001   0.3333333300000000  0.6666666700000000  0.9166666700000000vasp-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     5     5     1 0.000 0.000 0.000