# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/91c43352-5f93-43ee-8eb3-d08a12af9aa8/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 BaSm2ZnO5 / Pnma (62) / materials id 6452](https://mdr.nims.go.jp/datasets/5a0d1772-ae04-4c84-bee4-17bc1f9543c9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 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 O Zn Ba Sm   1.0    12.4991914699999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7801905400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.1684901099999996 O Zn Ba Sm  20   4   4   8Direct   0.5991330200000000  0.2500000000000000  0.4302090900000000   0.4008669800000000  0.7500000000000000  0.5697909100000000   0.9008669800000000  0.7500000000000000  0.9302090900000000   0.0991330200000000  0.2500000000000000  0.0697909100000000   0.2755651600000000  0.0039073100000000  0.8543120300000000   0.7244348400000000  0.5039073100000000  0.1456879700000000   0.2244348400000000  0.9960926900000000  0.3543120300000000   0.7755651600000000  0.4960926900000000  0.6456879700000000   0.7244348400000000  0.9960926900000000  0.1456879700000000   0.2755651600000000  0.4960926900000000  0.8543120300000000   0.7755651600000000  0.0039073100000000  0.6456879700000000   0.2244348400000000  0.5039073100000000  0.3543120300000000   0.0649643900000000  0.4944071800000000  0.6688521400000000   0.9350356100000000  0.9944071799999999  0.3311478600000000   0.4350356100000000  0.5055928200000002  0.1688521400000000   0.5649643900000000  0.0055928200000000  0.8311478600000000   0.4350356100000000  0.9944071799999999  0.1688521400000000   0.5649643900000000  0.4944071800000000  0.8311478600000000   0.0649643900000000  0.0055928200000000  0.6688521400000000   0.9350356100000000  0.5055928200000002  0.3311478600000000   0.1504485400000000  0.2500000000000000  0.8090764600000000   0.8495514600000000  0.7500000000000000  0.1909235400000000   0.3495514600000000  0.7500000000000000  0.3090764600000000   0.6504485400000000  0.2500000000000000  0.6909235400000000   0.0991854100000000  0.7500000000000000  0.0768563400000000   0.5991854100000000  0.7500000000000000  0.4231436600000000   0.4008145900000000  0.2500000000000000  0.5768563400000000   0.9008145900000000  0.2500000000000000  0.9231436600000000   0.0749121600000000  0.2500000000000000  0.3994743800000000   0.2073452700000000  0.7500000000000000  0.6189596800000000   0.7073452700000000  0.7500000000000000  0.8810403200000000   0.2926547300000000  0.2500000000000000  0.1189596800000000   0.9250878400000000  0.7500000000000000  0.6005256200000000   0.4250878400000000  0.7500000000000000  0.8994743800000000   0.5749121600000000  0.2500000000000000  0.1005256200000000   0.7926547300000000  0.2500000000000000  0.3810403200000000vasp-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     3 0.000 0.000 0.000