# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8588c561-0c28-4239-a1a9-0eb37a4a3492/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 Ba3LiTi5(SbO7)3 / Cmc2_1 (36) / materials id 766108](https://mdr.nims.go.jp/datasets/7325338e-02ed-4336-91d4-09a985117b70)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  20</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>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  84</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 = 648.744200     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 Ba Li Ti Sb O   1.0    15.7442127799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0533391900000009    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.6474850399999994 Ba Li Ti Sb O  12   4  20  12  84Direct   0.2978355800000000  0.7007577899999999  0.7490560100000000   0.2021644200000000  0.7992422100000001  0.2490560100000000   0.2021644200000000  0.2007577900000000  0.7490560100000000   0.2978355800000000  0.2992422100000000  0.2490560100000000   0.0000000000000000  0.3996918500000000  0.2509682000000000   0.0000000000000000  0.6003081500000000  0.7509682000000000   0.7978355800000000  0.2007577900000000  0.7490560100000000   0.7021644200000000  0.2992422100000000  0.2490560100000000   0.7021644200000000  0.7007577899999999  0.7490560100000000   0.7978355800000000  0.7992422100000001  0.2490560100000000   0.5000000000000000  0.8996918500000000  0.2509682000000000   0.5000000000000000  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0.8414654200000000  0.3265110200000000  0.1021473400000000   0.8426881200000000  0.3217346900000000  0.4005441500000000   0.6025908300000000  0.3981722000000000  0.7486687700000000   0.9167055600000000  0.4026005300000000  0.8986932400000001   0.9152062700000000  0.4019875700000000  0.6089261699999999   0.6020889700000001  0.3991587500000000  0.4257921200000000   0.6011882800000000  0.3961650400000000  0.0735414300000000   0.7442991900000000  0.4295313800000000  0.8924617400000000   0.7397178400000000  0.4282085100000000  0.6006102900000000   0.7442991900000000  0.5704686200000000  0.3924617400000000   0.7397178400000000  0.5717914900000001  0.1006102900000000   0.6011882800000000  0.6038349599999999  0.5735414300000000   0.6020889700000001  0.6008412500000000  0.9257921200000000   0.9167055600000000  0.5973994700000000  0.3986932400000000   0.9152062700000000  0.5980124300000000  0.1089261700000000   0.6025908300000000  0.6018278000000000  0.2486687700000000   0.8414654200000000  0.6734889800000000  0.6021473399999999   0.8426881200000000  0.6782653100000000  0.9005441500000000   0.5000000000000000  0.6966661000000001  0.4183079900000000   0.5000000000000000  0.7068552100000001  0.0723915400000000   0.5000000000000000  0.7019676800000000  0.7521029700000000   0.6585345800000000  0.8265110200000000  0.1021473400000000   0.6573118800000000  0.8217346900000000  0.4005441500000000   0.8974091700000000  0.8981722000000000  0.7486687700000000   0.5832944400000000  0.9026005300000000  0.8986932400000001   0.5847937300000000  0.9019875700000000  0.6089261699999999   0.8979110299999999  0.8991587500000000  0.4257921200000000   0.8988117200000000  0.8961650400000000  0.0735414300000000   0.7557008100000000  0.9295313800000000  0.8924617400000000   0.7602821600000000  0.9282085100000000  0.6006102900000000   0.7557008100000000  0.0704686200000000  0.3924617400000000   0.7602821600000000  0.0717914900000000  0.1006102900000000   0.5832944400000000  0.0973994700000000  0.3986932400000000   0.5847937300000000  0.0980124300000000  0.1089261700000000   0.6585345800000000  0.1734889800000000  0.6021473399999999   0.6573118800000000  0.1782653100000000  0.9005441500000000   0.5000000000000000  0.2980323200000000  0.2521029700000000   0.5000000000000000  0.2931447900000000  0.5723915399999999   0.5000000000000000  0.3033339000000000  0.9183079900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     2     2 0.000 0.000 0.000