# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/349d33d8-92ab-4122-9296-9d99dde3d742/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 BaAg(PO3)3 / P2_12_12_1 (19) / materials id 10070](https://mdr.nims.go.jp/datasets/2d7749e0-0b57-4fad-99e7-be8c1866f75b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </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 P Ag Ba   1.0     5.9091089999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1176173800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.2819893600000007 O P Ag Ba  36  12   4   4Direct   0.5063644500000000  0.9382417199999999  0.9320283900000000   0.0063644500000000  0.5617582800000001  0.0679716100000000   0.4936355500000000  0.4382417200000000  0.5679716100000001   0.9936355500000000  0.0617582800000000  0.4320283900000000   0.8291051800000000  0.8698560000000000  0.8016112300000000   0.3291051800000000  0.6301440000000000  0.1983887700000000   0.1708948200000000  0.3698560000000000  0.6983887700000000   0.6708948200000000  0.1301440000000000  0.3016112300000000   0.1873978200000000  0.6996971900000000  0.6272379100000001   0.6873978199999999  0.8003028100000000  0.3727620900000000   0.8126021800000001  0.1996971900000000  0.8727620899999999   0.3126021800000000  0.3003028100000000  0.1272379100000000   0.6171702999999999  0.7011065000000001  0.6129804599999999   0.1171703000000000  0.7988935000000000  0.3870195400000000   0.3828297000000000  0.2011065000000000  0.8870195400000001   0.8828297000000001  0.2988935000000000  0.1129804600000000   0.8365266300000000  0.5563679300000000  0.8194551600000000   0.3365266300000000  0.9436320700000000  0.1805448400000000   0.1634733700000000  0.0563679300000000  0.6805448400000000   0.6634733700000000  0.4436320700000000  0.3194551600000000   0.8895838200000000  0.2807884100000000  0.4201669700000000   0.3895838200000000  0.2192115900000000  0.5798330300000001   0.1104161800000000  0.7807884100000000  0.0798330300000000   0.6104161800000000  0.7192115900000000  0.9201669700000000   0.0834076200000000  0.1788562800000000  0.2625875500000000   0.5834076200000000  0.3211437200000000  0.7374124500000000   0.9165923800000000  0.6788562800000000  0.2374124500000000   0.4165923800000000  0.8211437200000000  0.7625875500000000   0.0794119500000000  0.4020469500000000  0.2742607300000000   0.5794119500000000  0.0979530500000000  0.7257392700000000   0.9205880500000000  0.9020469500000000  0.2257392700000000   0.4205880500000000  0.5979530500000000  0.7742607300000000   0.9873675200000001  0.5002157000000000  0.4502676500000000   0.4873675200000000  0.9997843000000000  0.5497323500000000   0.0126324800000000  0.0002157000000000  0.0497323500000000   0.5126324799999999  0.4997843000000000  0.9502676500000000   0.6069236600000000  0.8475868900000000  0.8568958100000000   0.1069236600000000  0.6524131100000000  0.1431041900000000   0.3930763400000000  0.3475868900000000  0.6431041900000001   0.8930763400000000  0.1524131100000000  0.3568958100000000   0.4103498700000000  0.7043053400000000  0.6849692800000000   0.9103498700000000  0.7956946600000000  0.3150307200000000   0.5896501300000000  0.2043053400000000  0.8150307200000000   0.0896501300000000  0.2956946600000000  0.1849692800000000   0.6116734300000000  0.5861193900000000  0.8691657300000000   0.1116734300000000  0.9138806100000000  0.1308342700000000   0.3883265700000000  0.0861193900000000  0.6308342700000000   0.8883265700000000  0.4138806100000000  0.3691657300000000   0.6026287900000000  0.4815125600000000  0.1337723600000000   0.1026287900000000  0.0184874400000000  0.8662276400000000   0.3973712100000000  0.9815125600000000  0.3662276400000000   0.8973712100000000  0.5184874400000000  0.6337723600000000   0.5972847299999999  0.1100609600000000  0.0809497100000000   0.0972847300000000  0.3899390400000000  0.9190502900000000   0.4027152700000000  0.6100609600000000  0.4190502900000000   0.9027152700000000  0.8899390400000000  0.5809497100000001vasp-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     2     2 0.000 0.000 0.000