# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7baec378-0a7f-42c2-8d77-c5755f3a3864/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 776509](https://mdr.nims.go.jp/datasets/3945e1b8-16fa-4f34-a9ed-eef0119eb053)

## 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    14.9732645499999997    0.0000000000000000    0.0082738400000000     0.0000000000000000    3.8175179899999998    0.0000000000000000    -1.4291600700000000    0.0000000000000000    9.0980588800000000 Sr Ti N O   4  12   4  22Direct   0.4466197500000000  0.0000000000000000  0.2451116800000000   0.0440971000000000  0.5000000000000000  0.7801691500000000   0.9466197500000000  0.5000000000000000  0.2451116800000000   0.5440971000000000  0.0000000000000000  0.7801691500000000   0.3793892700000000  0.5000000000000000  0.9136324400000000   0.3344104700000000  0.5000000000000000  0.5598325300000000   0.2595212800000000  0.5000000000000000  0.2439043800000000   0.2326448700000000  0.0000000000000000  0.7650478600000000   0.1673552700000000  0.0000000000000000  0.4335354800000000   0.1141008900000000  0.0000000000000000  0.1075471000000000   0.8793892700000000  0.0000000000000000  0.9136324400000000   0.8344104700000000  0.0000000000000000  0.5598325300000000   0.7595212800000000  0.0000000000000000  0.2439043800000000   0.7326448700000000  0.5000000000000000  0.7650478600000000   0.6673552700000001  0.5000000000000000  0.4335354800000000   0.6141008900000000  0.5000000000000000  0.1075471000000000   0.2063803200000000  0.5000000000000000  0.4200582000000000   0.0675737700000000  0.0000000000000000  0.2837596200000000   0.7063803200000001  0.0000000000000000  0.4200582000000000   0.5675737700000000  0.5000000000000000  0.2837596200000000   0.4337953800000000  0.5000000000000000  0.7029876300000000   0.3778273700000000  0.5000000000000000  0.3834699100000000   0.3483627600000000  0.5000000000000000  0.0970558900000000   0.3628537400000000  0.0000000000000000  0.8839850499999999   0.3030344500000000  0.0000000000000000  0.5731161499999999   0.2460048000000000  0.0000000000000000  0.2322669600000000   0.2618046100000000  0.5000000000000000  0.7583010200000000   0.1428020600000000  0.5000000000000000  0.1057456000000000   0.1649491000000000  0.0000000000000000  0.9037260100000000   0.1275440200000000  0.0000000000000000  0.6171680700000000   0.0030984400000000  0.0000000000000000  0.9809252600000000   0.9337953800000000  0.0000000000000000  0.7029876300000000   0.8778273700000000  0.0000000000000000  0.3834699100000000   0.8483627600000000  0.0000000000000000  0.0970558900000000   0.8628537400000000  0.5000000000000000  0.8839850499999999   0.8030344500000000  0.5000000000000000  0.5731161499999999   0.7460048000000000  0.5000000000000000  0.2322669600000000   0.7618046100000000  0.0000000000000000  0.7583010200000000   0.6428020600000000  0.0000000000000000  0.1057456000000000   0.6649491000000001  0.5000000000000000  0.9037260100000000   0.6275440200000000  0.5000000000000000  0.6171680700000000   0.5030984400000000  0.5000000000000000  0.9809252600000000vasp-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