# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/df03ec8c-016d-46a7-bcdb-a3c012a3e3e2/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 SrBPO5 / P3_221 (154) / materials id 558022](https://mdr.nims.go.jp/datasets/36a5e9f1-47d5-4645-b503-b7879da00ef8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 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>   6</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   6</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  30</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sr B P O   1.0     6.8528260200000002    0.0000000000000000    0.0000000000000000    -3.4264130100000001    5.9347214199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.8223676500000003 Sr B P O   3   3   3  15Direct   0.6069893900000001  0.6069893900000001  0.5000000000000000   0.0000000000000000  0.3930106100000000  0.8333333300000000   0.3930106100000000  0.0000000000000000  0.1666666700000000   0.9003440100000000  0.0000000000000000  0.1666666700000000   0.0996559900000000  0.0996559900000000  0.5000000000000000   0.0000000000000000  0.9003440100000000  0.8333333300000000   0.4063380600000000  0.0000000000000000  0.6666666700000000   0.0000000000000000  0.4063380600000000  0.3333333300000000   0.5936619400000001  0.5936619400000001  0.0000000000000000   0.0000000000000000  0.9551193300000000  0.3333333300000000   0.5493579500000000  0.4113044600000000  0.1471340900000000   0.9551193300000000  0.0000000000000000  0.6666666700000000   0.8125824800000000  0.6611602300000000  0.8718197400000001   0.3388397700000000  0.1514222600000000  0.5384864000000000   0.8485777400000000  0.1874175200000000  0.2051530700000000   0.4506420500000000  0.8619465100000000  0.5195325800000000   0.8619465100000000  0.4506420500000000  0.4804674200000000   0.1514222600000000  0.3388397700000000  0.4615136000000000   0.1874175200000000  0.8485777400000000  0.7948469300000001   0.5886955400000000  0.1380534900000000  0.8138007500000000   0.1380534900000000  0.5886955400000000  0.1861992500000000   0.0448806700000000  0.0448806700000000  0.0000000000000000   0.4113044600000000  0.5493579500000000  0.8528659100000000   0.6611602300000000  0.8125824800000000  0.1281802600000000vasp-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     3 0.000 0.000 0.000