# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d536ae85-88df-470c-81c2-273df157a40b/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 K4BaTa6(Si2O13)2 / Amm2 (38) / materials id 677011](https://mdr.nims.go.jp/datasets/e14d7e67-03f6-4abc-b927-d5d860ce9319)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   2</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  52</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 Ba Ta Si O   1.0     7.7807948600000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.7022339199999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1356658300000007 K Ba Ta Si O   8   2  12   8  52Direct   0.0000000000000000  0.1995119000000000  0.8021907800000000   0.5000000000000000  0.7008281000000001  0.2991712600000000   0.5000000000000000  0.2991719000000000  0.2991712600000000   0.0000000000000000  0.8004881000000000  0.8021907800000000   0.0000000000000000  0.6995119000000001  0.3021907800000000   0.5000000000000000  0.2008281000000000  0.7991712600000000   0.5000000000000000  0.7991718999999999  0.7991712600000000   0.0000000000000000  0.3004881000000000  0.3021907800000000   0.5000000000000000  0.5000000000000000  0.8926454300000000   0.5000000000000000  0.0000000000000000  0.3926454300000000   0.7521833099999999  0.1195908200000000  0.1181890300000000   0.2478166900000000  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0.0000000000000000  0.8606487000000000  0.1380189500000000   0.5000000000000000  0.3856062600000000  0.6167360200000001   0.2706948000000000  0.2442296300000000  0.0618814500000000   0.7293052000000000  0.2442296300000000  0.0618814500000000   0.7197212300000000  0.3495860500000000  0.8340078700000000   0.2802787700000000  0.3495860500000000  0.8340078700000000   0.0000000000000000  0.3370414400000000  0.0005703000000000   0.7638288799999999  0.5000000000000000  0.6738420000000001   0.7168684700000000  0.4110613600000000  0.1044560300000000   0.2831315300000000  0.4110613600000000  0.1044560300000000   0.7692869600000000  0.9109447500000000  0.9120886500000001   0.0000000000000000  0.5000000000000000  0.2301565300000000   0.2361711200000000  0.0000000000000000  0.1738420000000000   0.5000000000000000  0.0000000000000000  0.7782128900000000   0.7197212300000000  0.1504139500000000  0.3340078700000000   0.2802787700000000  0.1504139500000000  0.3340078700000000   0.7168684700000000  0.0889386400000000  0.6044560299999999   0.2831315300000000  0.0889386400000000  0.6044560299999999   0.0000000000000000  0.1629585600000000  0.5005703000000000   0.7692869600000000  0.5890552499999999  0.4120886500000000   0.2307130400000000  0.5890552499999999  0.4120886500000000   0.2706948000000000  0.2557703700000000  0.5618814500000000   0.7293052000000000  0.2557703700000000  0.5618814500000000   0.5000000000000000  0.1143937400000000  0.1167360200000000   0.0000000000000000  0.6393513000000000  0.6380189500000000   0.2307130400000000  0.4109447500000000  0.4120886500000000   0.0000000000000000  0.3606487000000000  0.6380189500000000   0.5000000000000000  0.8856062600000000  0.1167360200000000   0.2706948000000000  0.7442296300000000  0.5618814500000000   0.7293052000000000  0.7442296300000000  0.5618814500000000   0.7197212300000000  0.8495860500000000  0.3340078700000000   0.2802787700000000  0.8495860500000000  0.3340078700000000   0.0000000000000000  0.8370414400000000  0.5005703000000000   0.7638288799999999  0.0000000000000000  0.1738420000000000   0.7168684700000000  0.9110613600000000  0.6044560299999999   0.2831315300000000  0.9110613600000000  0.6044560299999999   0.7692869600000000  0.4109447500000000  0.4120886500000000   0.0000000000000000  0.0000000000000000  0.7301565300000000vasp-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     3     1     2 0.000 0.000 0.000