# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f055f5da-15ff-4c1f-8521-598b79939727/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 BaTi5O11 / P2_1/c (14) / materials id 27790](https://mdr.nims.go.jp/datasets/afc1337c-6fcd-4db5-9063-f1cf4263d9b8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  88</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  40</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   8</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 Ti Ba   1.0     7.5312496500000004    0.0000000000000000    0.0060079500000000     0.0000000000000000   14.0615103500000007    0.0000000000000000    -6.4159405600000001    0.0000000000000000    7.5555117999999997 O Ti Ba  44  20   4Direct   0.2105214900000000  0.0714095400000000  0.1702660000000000   0.7894785100000000  0.5714095400000000  0.3297340000000000   0.7894785100000000  0.9285904600000000  0.8297340000000000   0.2105214900000000  0.4285904600000000  0.6702660000000000   0.0179299600000000  0.1028292200000000  0.3390374500000000   0.9820700400000000  0.6028292200000001  0.1609625500000000   0.9820700400000000  0.8971707799999999  0.6609625500000000   0.0179299600000000  0.3971707800000000  0.8390374500000000   0.5011261600000000  0.0976401800000000  0.0880003400000000   0.4988738400000000  0.5976401800000000  0.4119996600000000   0.4988738400000000  0.9023598200000000  0.9119996600000000   0.5011261600000000  0.4023598200000000  0.5880003400000000   0.7517138200000000  0.0868281300000000  0.9738150000000000   0.2482861800000000  0.5868281300000000  0.5261850000000000   0.2482861800000000  0.9131718700000000  0.0261850000000000   0.7517138200000000  0.4131718700000000  0.4738150000000000   0.2967278100000000  0.0909760600000000  0.7270357000000001   0.5076169300000000  0.0749458500000000  0.6067068200000000   0.4923830700000000  0.9250541500000000  0.3932931800000000   0.5076169300000000  0.4250541500000000  0.1067068200000000   0.7203602000000000  0.0827100100000000  0.4183744000000000   0.2796398000000000  0.5827100100000000  0.0816256000000000   0.2796398000000000  0.9172899900000000  0.5816256000000000   0.7203602000000000  0.4172899900000000  0.9183744000000000   0.0128135800000000  0.2523312400000000  0.0060021600000000   0.9871864200000000  0.7523312400000000  0.4939978400000000   0.9871864200000000  0.7476687600000000  0.9939978400000000   0.0128135800000000  0.2476687600000000  0.5060021600000000   0.2646467900000000  0.2584133100000000  0.8742645500000000   0.7353532100000000  0.7584133100000000  0.6257354500000001   0.7353532100000000  0.7415866900000000  0.1257354500000000   0.2646467900000000  0.2415866900000000  0.3742645500000000   0.5195972400000000  0.2415174900000000  0.7570520400000000   0.4804027600000000  0.7415174900000000  0.7429479600000000   0.4804027600000000  0.7584825100000000  0.2429479600000000   0.5195972400000000  0.2584825100000000  0.2570520400000000   0.7660538400000000  0.2598377400000000  0.6291950100000000   0.2339461600000000  0.7598377400000000  0.8708049900000000   0.2339461600000000  0.7401622600000000  0.3708049900000000   0.7660538400000000  0.2401622600000000  0.1291950100000000   0.2967278100000000  0.4090239400000000  0.2270357000000000   0.7032721900000001  0.9090239400000000  0.2729643000000000   0.7032721900000001  0.5909760600000000  0.7729642999999999   0.4923830700000000  0.5749458500000000  0.8932931800000000   0.5235100499999998  0.5087362500000000  0.2686119500000000   0.4764899500000000  0.0087362500000000  0.2313880500000000   0.4764899500000000  0.4912637500000000  0.7313880500000001   0.5235100499999998  0.9912637500000000  0.7686119499999999   0.2934621300000000  0.1612391500000000  0.5511121299999999   0.7065378700000000  0.6612391500000000  0.9488878700000000   0.7065378700000000  0.8387608500000000  0.4488878700000000   0.2934621300000000  0.3387608500000000  0.0511121300000000   0.5096299900000000  0.1748198900000000  0.9299100900000000   0.4903700100000000  0.6748198900000000  0.5700899100000000   0.4903700100000000  0.8251801100000000  0.0700899100000000   0.5096299900000000  0.3251801100000000  0.4299100900000000   0.0235799100000000  0.1612664700000000  0.1560371500000000   0.9764200900000000  0.6612664699999999  0.3439628500000000   0.9764200900000000  0.8387335300000001  0.8439628500000000   0.0235799100000000  0.3387335300000000  0.6560371500000000   0.7605216000000000  0.1748692900000000  0.3103470100000000   0.2394784000000000  0.6748692900000000  0.1896529900000000   0.2394784000000000  0.8251307100000000  0.6896529900000000   0.7605216000000000  0.3251307100000000  0.8103470100000000   0.9676825000000000  0.4172775000000000  0.2681928000000000   0.0323175000000000  0.9172775000000000  0.2318072000000000   0.0323175000000000  0.5827225000000000  0.7318072000000000   0.9676825000000000  0.0827225000000000  0.7681928000000000vasp-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     3 0.000 0.000 0.000