# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/09d7eb99-cc56-4a0c-87b1-63fe21e15ae1/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 K4Sr(SiO3)3 / Ama2 (40) / materials id 560535](https://mdr.nims.go.jp/datasets/d1ecbd50-6b9c-4288-89e3-17cae2aaf107)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  72</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 K Sr Si O   1.0    11.0367676499999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9714478199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.9712100499999998 K Sr Si O  16   4  12  36Direct   0.7500000000000000  0.5547909799999999  0.2107146400000000   0.0000000000000000  0.5000000000000000  0.5578234200000001   0.0000000000000000  0.5000000000000000  0.9967659400000000   0.2500000000000000  0.4452090200000000  0.2107146400000000   0.7500000000000000  0.2225066400000000  0.0036437000000000   0.5000000000000000  0.5000000000000000  0.9967659400000000   0.2500000000000000  0.7774933600000000  0.0036437000000000   0.5000000000000000  0.5000000000000000  0.5578234200000001   0.7500000000000000  0.0547909800000000  0.7107146400000000   0.0000000000000000  0.0000000000000000  0.0578234200000000   0.0000000000000000  0.0000000000000000  0.4967659400000000   0.2500000000000000  0.9452090200000000  0.7107146400000000   0.7500000000000000  0.7225066400000000  0.5036437000000000   0.5000000000000000  0.0000000000000000  0.4967659400000000   0.2500000000000000  0.2774933600000000  0.5036437000000000   0.5000000000000000  0.0000000000000000  0.0578234200000000   0.7500000000000000  0.4895166200000000  0.7648560500000000   0.2500000000000000  0.5104833799999999  0.7648560500000000   0.7500000000000000  0.9895166200000000  0.2648560500000000   0.2500000000000000  0.0104833800000000  0.2648560500000000   0.0315531400000000  0.6939908200000000  0.2860133600000000   0.9684468600000000  0.3060091800000000  0.2860133600000000   0.5315531400000000  0.3060091800000000  0.2860133600000000   0.2500000000000000  0.2230727900000000  0.9638081800000000   0.7500000000000000  0.7769272100000000  0.9638081800000000   0.4684468600000000  0.6939908200000000  0.2860133600000000   0.0315531400000000  0.1939908200000000  0.7860133600000000   0.9684468600000000  0.8060091800000000  0.7860133600000000   0.5315531400000000  0.8060091800000000  0.7860133600000000   0.2500000000000000  0.7230727900000000  0.4638081800000000   0.7500000000000000  0.2769272100000000  0.4638081800000000   0.4684468600000000  0.1939908200000000  0.7860133600000000   0.8718505200000000  0.8420484000000000  0.8924528400000000   0.6052512600000000  0.2126161700000000  0.1881461600000000   0.0905036800000000  0.7188786300000001  0.8325474800000000   0.1281494800000000  0.1579516000000000  0.8924528400000000   0.3718505200000000  0.1579516000000000  0.8924528400000000   0.0000000000000000  0.5000000000000000  0.2384221400000000   0.5905036800000000  0.2811213700000000  0.8325474800000000   0.9094963200000000  0.2811213700000000  0.8325474800000000   0.7500000000000000  0.5740691300000000  0.9717891700000000   0.5000000000000000  0.5000000000000000  0.2384221400000000   0.1052512600000000  0.7873838300000000  0.1881461600000000   0.2500000000000000  0.1229185400000000  0.0802571100000000   0.7500000000000000  0.8770814600000000  0.0802571100000000   0.2500000000000000  0.4259308700000000  0.9717891700000000   0.4094963200000000  0.7188786300000001  0.8325474800000000   0.8947487400000000  0.2126161700000000  0.1881461600000000   0.3947487400000000  0.7873838300000000  0.1881461600000000   0.6281494800000000  0.8420484000000000  0.8924528400000000   0.8718505200000000  0.3420484000000000  0.3924528400000000   0.6052512600000000  0.7126161700000000  0.6881461600000001   0.0905036800000000  0.2188786300000000  0.3325474800000000   0.1281494800000000  0.6579516000000001  0.3924528400000000   0.3718505200000000  0.6579516000000001  0.3924528400000000   0.0000000000000000  0.0000000000000000  0.7384221399999999   0.5905036800000000  0.7811213700000000  0.3325474800000000   0.9094963200000000  0.7811213700000000  0.3325474800000000   0.7500000000000000  0.0740691300000000  0.4717891700000000   0.5000000000000000  0.0000000000000000  0.7384221399999999   0.1052512600000000  0.2873838300000000  0.6881461600000001   0.2500000000000000  0.6229185400000000  0.5802571100000000   0.7500000000000000  0.3770814600000000  0.5802571100000000   0.2500000000000000  0.9259308700000000  0.4717891700000000   0.4094963200000000  0.2188786300000000  0.3325474800000000   0.8947487400000000  0.7126161700000000  0.6881461600000001   0.3947487400000000  0.2873838300000000  0.6881461600000001   0.6281494800000000  0.3420484000000000  0.3924528400000000vasp-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     2     2     2 0.000 0.000 0.000