# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ba0c666e-ddbd-4e38-ba28-b6e94f8895c9/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 Sn2N2O / P-3m1 (164) / materials id 777394](https://mdr.nims.go.jp/datasets/5898d40d-84d7-4912-9632-d1cbbe35f0db)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  16</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>   8</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 Sn N O   1.0     6.3874303100000001    0.0000000000000000    0.0000000000000000    -3.1937151500000001    5.5316769099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.6437180100000006 Sn N O  16  16   8Direct   0.6666666700000000  0.3333333300000000  0.0446815700000000   0.6666666700000000  0.3333333300000000  0.6683308400000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.8319796400000000  0.1680203600000000  0.8345321100000000   0.1680203600000000  0.3360407200000000  0.1654678900000000   0.6639592800000000  0.8319796400000000  0.1654678900000000   0.0000000000000000  0.0000000000000000  0.3717514100000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.6282485900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3360407200000000  0.1680203600000000  0.8345321100000000   0.8319796400000000  0.6639592800000000  0.8345321100000000   0.1680203600000000  0.8319796400000000  0.1654678900000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.3316691600000000   0.3333333300000000  0.6666666700000000  0.9553184300000001   0.6666666700000000  0.3333333300000000  0.9112438899999999   0.8216444800000000  0.1783555200000000  0.5821990100000001   0.8451117400000000  0.1548882600000000  0.0873715500000000   0.6432889600000000  0.8216444800000000  0.4178009900000000   0.1783555200000000  0.3567110400000000  0.4178009900000000   0.1548882600000000  0.3097765200000000  0.9126284500000000   0.6902234800000000  0.8451117400000000  0.9126284500000000   0.0000000000000000  0.0000000000000000  0.2390318400000000   0.0000000000000000  0.0000000000000000  0.7609681600000000   0.3097765200000000  0.1548882600000000  0.0873715500000000   0.8451117400000000  0.6902234800000000  0.0873715500000000   0.3567110400000000  0.1783555200000000  0.5821990100000001   0.8216444800000000  0.6432889600000000  0.5821990100000001   0.1548882600000000  0.8451117400000000  0.9126284500000000   0.1783555200000000  0.8216444800000000  0.4178009900000000   0.3333333300000000  0.6666666700000000  0.0887561100000000   0.5229576700000000  0.4770423300000000  0.7571156600000000   0.6666666700000000  0.3333333300000000  0.4361323400000000   0.9540846600000000  0.4770423300000000  0.7571156600000000   0.5229576700000000  0.0459153400000000  0.7571156600000000   0.4770423300000000  0.9540846600000000  0.2428843400000000   0.0459153400000000  0.5229576700000000  0.2428843400000000   0.3333333300000000  0.6666666700000000  0.5638676600000000   0.4770423300000000  0.5229576700000000  0.2428843400000000vasp-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     4     4     1 0.000 0.000 0.000