# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5a42ebb1-1b69-4211-b0e4-6aec8456a360/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 Sr2B2O5 / P2_1/c (14) / materials id 5401](https://mdr.nims.go.jp/datasets/68071550-74f3-4772-84c7-7233d22c10da)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</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 Sr   1.0     7.7170000099999996    0.0000000000000000   -0.0637499800000000     0.0000000000000000    5.3286116699999999    0.0000000000000000    -0.5185177200000000    0.0000000000000000   11.8595302399999998 B O Sr   8  20   8Direct   0.6601500800000000  0.5455939200000000  0.0837589400000000   0.3398499200000000  0.0455939200000000  0.4162410600000000   0.3398499200000000  0.4544060800000000  0.9162410599999999   0.6601500800000000  0.9544060800000000  0.5837589400000001   0.8404612300000001  0.4297924400000000  0.9043470600000000   0.1595387700000000  0.9297924399999999  0.5956529400000000   0.1595387700000000  0.5702075600000001  0.0956529400000000   0.8404612300000001  0.0702075600000000  0.4043470600000000   0.1429568800000000  0.1545984600000000  0.6476315800000000   0.8570431199999999  0.6545984600000000  0.8523684200000000   0.8570431199999999  0.8454015400000000  0.3523684200000000   0.1429568800000000  0.3454015400000000  0.1476315800000000   0.8927743900000000  0.2109501700000000  0.8566069800000000   0.1072256100000000  0.7109501700000000  0.6433930200000000   0.1072256100000000  0.7890498300000000  0.1433930200000000   0.8927743900000000  0.2890498300000000  0.3566069800000000   0.5982015100000000  0.0963974500000000  0.6688234200000001   0.4017984900000000  0.5963974500000000  0.8311765799999999   0.4017984900000000  0.9036025500000000  0.3311765800000000   0.5982015100000000  0.4036025500000000  0.1688234200000000   0.6458022000000000  0.7006462800000000  0.5714642300000000   0.3541978000000000  0.2006462800000000  0.9285357700000000   0.3541978000000000  0.2993537200000000  0.4285357700000000   0.6458022000000000  0.7993537200000000  0.0714642300000000   0.7536294400000000  0.1050709500000000  0.5061444200000000   0.2463705600000000  0.6050709500000000  0.9938555800000000   0.2463705600000000  0.8949290500000000  0.4938555800000000   0.7536294400000000  0.3949290500000000  0.0061444200000000   0.3814508500000000  0.0467597900000000  0.1321470000000000   0.6185491500000000  0.5467597900000001  0.3678530000000000   0.6185491500000000  0.9532402100000000  0.8678530000000000   0.3814508500000000  0.4532402100000000  0.6321470000000000   0.8756245700000000  0.0890519000000000  0.1611521600000000   0.1243754300000000  0.5890519000000001  0.3388478400000000   0.1243754300000000  0.9109481000000000  0.8388478400000000   0.8756245700000000  0.4109481000000000  0.6611521600000000vasp-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     4     2 0.000 0.000 0.000