# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b2ea3b5a-2fc6-4bdf-9606-e55b474f7222/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 755491](https://mdr.nims.go.jp/datasets/c76ffa13-9ec3-40cf-8de2-fa92aa84ec0e)

## 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    15.0239712999999995    0.0000000000000000   -0.0140193400000000     0.0000000000000000    3.8027530700000001    0.0000000000000000    -1.2479551700000000    0.0000000000000000    9.1142369799999994 Sr Ti N O   4  12   4  22Direct   0.9534223700000000  0.5000000000000000  0.2105978800000000   0.5509006700000000  0.0000000000000000  0.7676614600000000   0.4534223700000000  0.0000000000000000  0.2105978800000000   0.0509006700000000  0.5000000000000000  0.7676614600000000   0.8848436600000000  0.0000000000000000  0.9061375600000000   0.8321694400000000  0.0000000000000000  0.5629880800000000   0.7647913399999999  0.0000000000000000  0.2362064600000000   0.7444954100000001  0.5000000000000000  0.7763568400000000   0.6622142700000000  0.5000000000000000  0.4421738700000000   0.6170131000000000  0.5000000000000000  0.0899730900000000   0.3848436600000000  0.5000000000000000  0.9061375600000000   0.3321694400000000  0.5000000000000000  0.5629880800000000   0.2647913400000000  0.5000000000000000  0.2362064600000000   0.2444954100000000  0.0000000000000000  0.7763568400000000   0.1622142700000000  0.0000000000000000  0.4421738700000000   0.1170131000000000  0.0000000000000000  0.0899730900000000   0.8566685500000000  0.5000000000000000  0.8915939400000000   0.5008844299999999  0.5000000000000000  0.0044719900000000   0.3566685500000000  0.0000000000000000  0.8915939400000000   0.0008844300000000  0.0000000000000000  0.0044719900000000   0.9307202100000000  0.0000000000000000  0.7020213100000000   0.8731557800000000  0.0000000000000000  0.3857662500000000   0.8370514600000000  0.0000000000000000  0.0986826500000000   0.7971695599999999  0.5000000000000000  0.5726519500000000   0.7428018400000000  0.5000000000000000  0.2516564400000000   0.7529822900000001  0.0000000000000000  0.7451840599999999   0.7003896800000000  0.0000000000000000  0.4321408000000000   0.6424047300000000  0.0000000000000000  0.1208698300000000   0.6607096400000000  0.5000000000000000  0.9055456700000000   0.6186789100000001  0.5000000000000000  0.6131194400000000   0.5670555900000001  0.5000000000000000  0.2967094500000000   0.4307202100000000  0.5000000000000000  0.7020213100000000   0.3731557800000000  0.5000000000000000  0.3857662500000000   0.3370514600000000  0.5000000000000000  0.0986826500000000   0.2971695600000000  0.0000000000000000  0.5726519500000000   0.2428018400000000  0.0000000000000000  0.2516564400000000   0.2529822900000000  0.5000000000000000  0.7451840599999999   0.2003896800000000  0.5000000000000000  0.4321408000000000   0.1424047300000000  0.5000000000000000  0.1208698300000000   0.1607096400000000  0.0000000000000000  0.9055456700000000   0.1186789100000000  0.0000000000000000  0.6131194400000000   0.0670555900000000  0.0000000000000000  0.2967094500000000vasp-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