# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1d01c199-4a69-44ad-a0fc-e4659889c0c3/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 Cs3Bi7Se12 / Cm (8) / materials id 650619](https://mdr.nims.go.jp/datasets/8d43211d-2e59-46aa-9adb-d5708ec66976)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  42</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 286.413400     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 Cs Bi Se   1.0    31.7284294899999999    0.0000000000000000   -0.0028096200000000     0.0000000000000000    4.1874796600000002    0.0000000000000000    -7.5423956800000003    0.0000000000000000   10.7621788100000000 Cs Bi Se   6  14  24Direct   0.1394668400000000  0.5000000000000000  0.3978331300000000   0.3679686000000000  0.0000000000000000  0.6001558200000000   0.0249189500000000  0.0000000000000000  0.4815408300000000   0.6394668400000000  0.0000000000000000  0.3978331300000000   0.8679686000000000  0.5000000000000000  0.6001558200000000   0.5249189500000000  0.5000000000000000  0.4815408300000000   0.3177282700000000  0.0000000000000000  0.1566573600000000   0.2225778700000000  0.5000000000000000  0.2278693700000000   0.0853508500000000  0.0000000000000000  0.9127886100000000   0.2787724200000000  0.0000000000000000  0.7678256700000000   0.4122718400000000  0.5000000000000000  0.0851101500000000   0.1793436800000000  0.5000000000000000  0.8349433900000001   0.0008960800000000  0.5000000000000000  0.0064792100000000   0.8177282700000000  0.5000000000000000  0.1566573600000000   0.7225778700000001  0.0000000000000000  0.2278693700000000   0.5853508500000000  0.5000000000000000  0.9127886100000000   0.7787724200000000  0.5000000000000000  0.7678256700000000   0.9122718400000001  0.0000000000000000  0.0851101500000000   0.6793436800000000  0.0000000000000000  0.8349433900000001   0.5008960800000000  0.0000000000000000  0.0064792100000000   0.0738704600000000  0.5000000000000000  0.7398996900000000   0.2973722400000000  0.5000000000000000  0.9700868400000000   0.2319940900000000  0.0000000000000000  0.3799521300000000   0.2729346000000000  0.5000000000000000  0.6199520700000001   0.3294908800000000  0.5000000000000000  0.3240470000000000   0.1684136100000000  0.0000000000000000  0.6658251399999999   0.1072603900000000  0.5000000000000000  0.0912065500000000   0.4805572000000000  0.5000000000000000  0.8267367300000000   0.3924032400000000  0.0000000000000000  0.9074025700000000   0.0198232100000000  0.0000000000000000  0.1893976200000000   0.4231525400000000  0.0000000000000000  0.2576695300000000   0.2000817100000000  0.0000000000000000  0.0204206400000000   0.5738704600000000  0.0000000000000000  0.7398996900000000   0.7973722400000001  0.0000000000000000  0.9700868400000000   0.7319940899999999  0.5000000000000000  0.3799521300000000   0.7729346000000000  0.0000000000000000  0.6199520700000001   0.8294908800000000  0.0000000000000000  0.3240470000000000   0.6684136100000000  0.5000000000000000  0.6658251399999999   0.6072603900000000  0.0000000000000000  0.0912065500000000   0.9805572000000000  0.0000000000000000  0.8267367300000000   0.8924032400000000  0.5000000000000000  0.9074025700000000   0.5198232100000000  0.5000000000000000  0.1893976200000000   0.9231525400000000  0.5000000000000000  0.2576695300000000   0.7000817100000001  0.5000000000000000  0.0204206400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 286.413400     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     5     2 0.000 0.000 0.000