# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/284e5c44-35d1-4350-81c1-370c05606d7b/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 Na2SnO2 / Pbcn (60) / materials id 778057](https://mdr.nims.go.jp/datasets/8006d31a-41f0-4f9b-817e-61e94cfa6d04)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  32</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 Na Sn O   1.0    16.8090282600000016    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7773758800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7582522899999997 Na Sn O  16   8  16Direct   0.0000000000000000  0.8864296400000000  0.7500000000000000   0.0000000000000000  0.3708780000000000  0.7500000000000000   0.0000000000000000  0.6291220000000000  0.2500000000000000   0.0000000000000000  0.1135703600000000  0.2500000000000000   0.1491802700000000  0.8742939400000000  0.4186770400000000   0.1491802700000000  0.1257060600000000  0.9186770399999999   0.3508197300000000  0.6257060600000000  0.9186770399999999   0.3508197300000000  0.3742939400000000  0.4186770400000000   0.5000000000000000  0.8708780000000000  0.7500000000000000   0.5000000000000000  0.6135703600000000  0.2500000000000000   0.5000000000000000  0.3864296400000000  0.7500000000000000   0.5000000000000000  0.1291220000000000  0.2500000000000000   0.6491802700000000  0.6257060600000000  0.5813229600000001   0.6491802700000000  0.3742939400000000  0.0813229600000000   0.8508197300000000  0.8742939400000000  0.0813229600000000   0.8508197300000000  0.1257060600000000  0.5813229600000001   0.1588104000000000  0.6325820099999999  0.9322773300000000   0.1588104000000000  0.3674179900000000  0.4322773300000000   0.3411896000000000  0.8674179900000000  0.4322773300000000   0.3411896000000000  0.1325820100000000  0.9322773300000000   0.6588104000000000  0.8674179900000000  0.0677226700000000   0.6588104000000000  0.1325820100000000  0.5677226700000000   0.8411896000000000  0.6325820099999999  0.5677226700000000   0.8411896000000000  0.3674179900000000  0.0677226700000000   0.0886174300000000  0.1506944400000000  0.5590754400000000   0.0886174300000000  0.8493055600000000  0.0590754400000000   0.0981942100000000  0.5963393800000000  0.6130750200000000   0.0981942100000000  0.4036606200000000  0.1130750200000000   0.4018057900000000  0.9036606200000000  0.1130750200000000   0.4018057900000000  0.0963393800000000  0.6130750200000000   0.4113825700000000  0.6506944400000000  0.5590754400000000   0.4113825700000000  0.3493055600000000  0.0590754400000000   0.5886174300000000  0.6506944400000000  0.9409245600000000   0.5886174300000000  0.3493055600000000  0.4409245600000000   0.5981942099999999  0.9036606200000000  0.3869249800000000   0.5981942099999999  0.0963393800000000  0.8869249800000000   0.9018057900000001  0.5963393800000000  0.8869249800000000   0.9018057900000001  0.4036606200000000  0.3869249800000000   0.9113825700000000  0.8493055600000000  0.4409245600000000   0.9113825700000000  0.1506944400000000  0.9409245600000000vasp-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     1     3     3 0.000 0.000 0.000