# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d24ab6a6-d765-47fa-884b-35b5506f9f94/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 Sr2Ti6N2O11 / Cm (8) / materials id 755078](https://mdr.nims.go.jp/datasets/a1d3f4f1-a93d-49e3-b80e-5b1ca08f3c91)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  36</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  12</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  66</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 Sr Ti N O   1.0    14.9149589000000002    0.0000000000000000   -0.0290828800000000     0.0000000000000000    3.8202598700000001    0.0000000000000000    -1.5096369400000000    0.0000000000000000    9.1198483600000007 Sr Ti N O   4  12   4  22Direct   0.4633534600000000  0.0000000000000000  0.2070660300000000   0.0571405300000000  0.5000000000000000  0.7533848000000000   0.9633534600000000  0.5000000000000000  0.2070660300000000   0.5571405300000001  0.0000000000000000  0.7533848000000000   0.3808191800000000  0.5000000000000000  0.8993017500000000   0.3370119500000000  0.5000000000000000  0.5725861400000001   0.2722442700000000  0.5000000000000000  0.2380418400000000   0.2397170100000000  0.0000000000000000  0.7683618700000000   0.1686996100000000  0.0000000000000000  0.4329896100000000   0.1262698400000000  0.0000000000000000  0.0793538100000000   0.8808191800000000  0.0000000000000000  0.8993017500000000   0.8370119499999999  0.0000000000000000  0.5725861400000001   0.7722442700000001  0.0000000000000000  0.2380418400000000   0.7397170100000000  0.5000000000000000  0.7683618700000000   0.6686996100000000  0.5000000000000000  0.4329896100000000   0.6262698400000000  0.5000000000000000  0.0793538100000000   0.2692424700000000  0.5000000000000000  0.7517548700000000   0.1612061000000000  0.0000000000000000  0.9010333000000000   0.7692424700000000  0.0000000000000000  0.7517548700000000   0.6612061000000000  0.5000000000000000  0.9010333000000000   0.4409589100000000  0.5000000000000000  0.7132014500000000   0.3758575300000000  0.5000000000000000  0.3846042700000000   0.3389695900000000  0.5000000000000000  0.0929249800000000   0.3687335500000000  0.0000000000000000  0.8987978700000000   0.3078213400000000  0.0000000000000000  0.5668651800000000   0.2433212400000000  0.0000000000000000  0.2452005700000000   0.2049610600000000  0.5000000000000000  0.4291955100000000   0.1405020900000000  0.5000000000000000  0.1240191900000000   0.1302474100000000  0.0000000000000000  0.6112122700000000   0.0666261900000000  0.0000000000000000  0.3047650600000000   0.5015714600000001  0.5000000000000000  0.0134985900000000   0.9409589100000000  0.0000000000000000  0.7132014500000000   0.8758575300000000  0.0000000000000000  0.3846042700000000   0.8389695900000000  0.0000000000000000  0.0929249800000000   0.8687335500000000  0.5000000000000000  0.8987978700000000   0.8078213400000001  0.5000000000000000  0.5668651800000000   0.7433212400000000  0.5000000000000000  0.2452005700000000   0.7049610600000000  0.0000000000000000  0.4291955100000000   0.6405020900000000  0.0000000000000000  0.1240191900000000   0.6302474100000000  0.5000000000000000  0.6112122700000000   0.5666261900000000  0.5000000000000000  0.3047650600000000   0.0015714600000000  0.0000000000000000  0.0134985900000000vasp-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     5     2 0.000 0.000 0.000