# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fc5a792e-dbe2-44e1-b7f9-fe8a2c87219c/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 755353](https://mdr.nims.go.jp/datasets/68ce4603-be07-4a0d-bbbf-206ae7fb706c)

## 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    14.7743817600000007    0.0000000000000000   -0.0748309300000000     0.0000000000000000    3.8472582200000001    0.0000000000000000    -1.4305163000000001    0.0000000000000000    9.0937180299999998 Sr Ti N O   4  12   4  22Direct   0.4585413200000000  0.0000000000000000  0.2128470800000000   0.0500486700000000  0.5000000000000000  0.7577914200000000   0.9585413200000000  0.5000000000000000  0.2128470800000000   0.5500486700000000  0.0000000000000000  0.7577914200000000   0.3819847900000000  0.5000000000000000  0.9029843700000000   0.3291746900000000  0.5000000000000000  0.5636877800000000   0.2689244000000000  0.5000000000000000  0.2372389000000000   0.2459492600000000  0.0000000000000000  0.7693023200000000   0.1654977500000000  0.0000000000000000  0.4470520400000000   0.1240960400000000  0.0000000000000000  0.0887440700000000   0.8819847900000000  0.0000000000000000  0.9029843700000000   0.8291746900000000  0.0000000000000000  0.5636877800000000   0.7689244000000000  0.0000000000000000  0.2372389000000000   0.7459492599999999  0.5000000000000000  0.7693023200000000   0.6654977500000000  0.5000000000000000  0.4470520400000000   0.6240960400000000  0.5000000000000000  0.0887440700000000   0.3602676300000000  0.0000000000000000  0.8957012300000000   0.2942771900000000  0.0000000000000000  0.5772614800000000   0.8602676300000001  0.5000000000000000  0.8957012300000000   0.7942771900000000  0.5000000000000000  0.5772614800000000   0.4314488000000000  0.5000000000000000  0.7131210700000000   0.3749101500000000  0.5000000000000000  0.3876641900000000   0.3406526700000000  0.5000000000000000  0.1000097800000000   0.2441392000000000  0.0000000000000000  0.2393621000000000   0.2520394400000000  0.5000000000000000  0.7608659200000000   0.1981841600000000  0.5000000000000000  0.4258092300000000   0.1416148900000000  0.5000000000000000  0.1139457400000000   0.1539889100000000  0.0000000000000000  0.9013090900000000   0.1142169800000000  0.0000000000000000  0.6097195500000000   0.0694377700000000  0.0000000000000000  0.2864367100000000   0.0006057900000000  0.0000000000000000  0.0091468800000000   0.9314488000000000  0.0000000000000000  0.7131210700000000   0.8749101500000001  0.0000000000000000  0.3876641900000000   0.8406526700000000  0.0000000000000000  0.1000097800000000   0.7441392000000000  0.5000000000000000  0.2393621000000000   0.7520394400000000  0.0000000000000000  0.7608659200000000   0.6981841600000001  0.0000000000000000  0.4258092300000000   0.6416148900000000  0.0000000000000000  0.1139457400000000   0.6539889100000000  0.5000000000000000  0.9013090900000000   0.6142169800000000  0.5000000000000000  0.6097195500000000   0.5694377700000000  0.5000000000000000  0.2864367100000000   0.5006057900000001  0.5000000000000000  0.0091468800000000vasp-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