# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8bd13a2a-fe93-4af6-9281-117f609e6436/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 Ba3Sc4(CuO4)3 / I4/mcm (140) / materials id 16435](https://mdr.nims.go.jp/datasets/a6789695-d784-4d30-b12e-ab57ddafcdb7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  12</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 O Sc Cu Ba   1.0    11.8690156299999998   -0.0000000000000000   -0.0000000000000000     0.0000000000000000   11.8690156299999998   -0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3716023199999992 O Sc Cu Ba  48  16  12  12Direct   0.7604119200000000  0.4980837900000000  0.5000000000000000   0.2395880800000000  0.5019162100000000  0.5000000000000000   0.9980837900000000  0.7395880800000000  0.0000000000000000   0.0019162100000000  0.2604119200000000  0.0000000000000000   0.2395880800000000  0.4980837900000000  0.0000000000000000   0.9980837900000000  0.2604119200000000  0.5000000000000000   0.0019162100000000  0.7395880800000000  0.5000000000000000   0.7604119200000000  0.5019162100000000  0.0000000000000000   0.8716457600000000  0.1283542400000000  0.2500000000000000   0.1283542400000000  0.1283542400000000  0.2500000000000000   0.3716457600000000  0.3716457600000000  0.7500000000000000   0.6283542400000000  0.3716457600000000 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0.7395880800000000  0.9980837900000000  0.5000000000000000   0.4980837900000000  0.7604119200000000  0.0000000000000000   0.5019162100000000  0.2395880800000000  0.0000000000000000   0.2604119200000000  0.0019162100000000  0.5000000000000000   0.3716457600000000  0.6283542400000000  0.7500000000000000   0.6283542400000000  0.6283542400000000  0.7500000000000000   0.8716457600000000  0.8716457600000000  0.2500000000000000   0.1283542400000000  0.8716457600000000  0.2500000000000000   0.1283542400000000  0.8716457600000000  0.7500000000000000   0.8716457600000000  0.8716457600000000  0.7500000000000000   0.6283542400000000  0.6283542400000000  0.2500000000000000   0.3716457600000000  0.6283542400000000  0.2500000000000000   0.3851992700000000  0.8851992700000000  0.2289839400000000   0.6148007300000000  0.1148007300000000  0.2289839400000000   0.3851992700000000  0.1148007300000000  0.7289839400000000   0.6148007300000000  0.8851992700000000  0.7289839400000000   0.3851992700000000  0.1148007300000000  0.2710160600000000   0.6148007300000000  0.1148007300000000  0.7710160600000000   0.3851992700000000  0.8851992700000000  0.7710160600000000   0.6148007300000000  0.8851992700000000  0.2710160600000000   0.2588338100000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.2411661900000000  0.2500000000000000   0.0000000000000000  0.7588338100000001  0.2500000000000000   0.7411661899999999  0.5000000000000000  0.7500000000000000   0.7411661899999999  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.7588338100000001  0.7500000000000000   0.0000000000000000  0.2411661900000000  0.7500000000000000   0.2588338100000000  0.5000000000000000  0.2500000000000000   0.7588338100000001  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.7411661899999999  0.7500000000000000   0.5000000000000000  0.2588338100000000  0.7500000000000000   0.2411661900000000  0.0000000000000000  0.2500000000000000   0.2411661900000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.2588338100000000  0.2500000000000000   0.5000000000000000  0.7411661899999999  0.2500000000000000   0.7588338100000001  0.0000000000000000  0.7500000000000000   0.1046572800000000  0.3953427200000000  0.0000000000000000   0.8953427200000000  0.3953427200000000  0.5000000000000000   0.1046572800000000  0.6046572800000001  0.5000000000000000   0.8953427200000000  0.6046572800000001  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.6046572800000001  0.8953427200000000  0.5000000000000000   0.3953427200000000  0.8953427200000000  0.0000000000000000   0.6046572800000001  0.1046572800000000  0.0000000000000000   0.3953427200000000  0.1046572800000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.7772964500000000  0.7227035500000000  0.5000000000000000   0.2227035500000000  0.7227035500000000  0.0000000000000000   0.7772964500000000  0.2772964500000000  0.0000000000000000   0.2227035500000000  0.2772964500000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2772964500000000  0.2227035500000000  0.0000000000000000   0.7227035500000000  0.2227035500000000  0.5000000000000000   0.2772964500000000  0.7772964500000000  0.5000000000000000   0.7227035500000000  0.7772964500000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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