# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8dd06cd3-c253-4824-ada9-dadf4462d149/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 SrAgB7O12 / C2/c (15) / materials id 554259](https://mdr.nims.go.jp/datasets/014b10e4-1583-4e12-85fc-7bdd99d2ea8c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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>  56</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  96</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 Sr Ag B O   1.0     6.6419744500000002    0.0000000000000000    0.0204964100000000     0.0000000000000000   11.5627860299999998    0.0000000000000000    -0.8906086800000000    0.0000000000000000   21.9823455400000007 Sr Ag B O   8   8  56  96Direct   0.9963630700000000  0.1651864100000000  0.4427927500000000   0.5036369300000000  0.3348135900000000  0.5572072500000000   0.0036369300000000  0.1651864100000000  0.0572072500000000   0.4963630700000000  0.3348135900000000  0.9427927500000000   0.4963630700000000  0.6651864100000000  0.4427927500000000   0.0036369300000000  0.8348135900000000  0.5572072500000000   0.5036369300000000  0.6651864100000000  0.0572072500000000   0.9963630700000000  0.8348135900000000  0.9427927500000000   0.3640670500000000  0.0995108900000000  0.6997000000000000   0.1359329500000000  0.4004891100000000  0.3003000000000000   0.8640670500000001  0.4004891100000000  0.1997000000000000   0.6359329499999999  0.0995108900000000  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0.8335949400000000   0.0590007000000000  0.8173186500000000  0.1477885700000000   0.7237977000000000  0.5625352200000000  0.2470088900000000   0.1909988700000000  0.5295014100000000  0.6592262200000000   0.9409993000000000  0.8173186500000000  0.3522114300000000   0.5421811900000000  0.8832941800000000  0.0708944400000000   0.7617648900000000  0.7159204800000001  0.1738856300000000   0.6546614500000000  0.9161582900000000  0.5686073400000000   0.4409993000000000  0.6826813500000000  0.8522114300000000   0.5000000000000000  0.7304543999999999  0.2500000000000000vasp-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     1 0.000 0.000 0.000