# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/34120bff-5b7a-4316-92ed-c42c9b2c8f7a/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 BaBiSe3 / P2_12_12_1 (19) / materials id 27365](https://mdr.nims.go.jp/datasets/6b49c6ad-6f2c-4c8a-b380-a008a716c80e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 275.021500     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 Se Ba Bi   1.0     4.2211273699999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.2738712200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.9471828699999989 Se Ba Bi  24   8   8Direct   0.7506373100000000  0.7146774200000000  0.6804317500000000   0.2506373100000000  0.7853225800000000  0.3195682500000000   0.2493626900000000  0.2146774200000000  0.8195682500000000   0.7493626900000000  0.2853225800000000  0.1804317500000000   0.7497606100000000  0.5260606400000001  0.5261848400000000   0.2497606100000000  0.9739393600000000  0.4738151600000000   0.2502393900000000  0.0260606400000000  0.9738151600000000   0.7502393900000000  0.4739393600000000  0.0261848400000000   0.7501596000000000  0.4347896400000000  0.7648229400000000   0.2501596000000000  0.0652103600000000  0.2351770600000000   0.2498404000000000  0.9347896400000000  0.7351770600000000   0.7498404000000001  0.5652103600000000  0.2648229400000000   0.2504480600000000  0.6020859000000001  0.8632198300000000   0.7504480600000000  0.8979141000000000  0.1367801700000000   0.7495519400000000  0.1020859000000000  0.6367801700000000   0.2495519400000000  0.3979141000000000  0.3632198300000000   0.2505176400000000  0.6846550200000000  0.0931663800000000   0.7505176400000000  0.8153449800000000  0.9068336200000000   0.7494823600000000  0.1846550200000000  0.4068336200000000   0.2494823600000000  0.3153449800000000  0.5931663800000000   0.2486606100000000  0.7397681000000000  0.5480391999999998   0.7486606099999999  0.7602319000000000  0.4519608000000000   0.7513393900000001  0.2397681000000000  0.9519608000000001   0.2513393900000000  0.2602319000000000  0.0480392000000000   0.2496320000000000  0.6000019900000000  0.4030348500000000   0.7496320000000001  0.8999980100000000  0.5969651499999999   0.7503680000000000  0.1000019900000000  0.0969651500000000   0.2503680000000000  0.3999980100000000  0.9030348500000001   0.2499972800000000  0.4543907400000000  0.1666103700000000   0.7499972800000000  0.0456092600000000  0.8333896300000000   0.7500027200000000  0.9543907400000000  0.3333896300000000   0.2500027200000000  0.5456092600000000  0.6666103700000000   0.7497001400000001  0.3663532400000000  0.4707613300000000   0.2497001400000000  0.1336467600000000  0.5292386700000000   0.2502998600000000  0.8663532400000000  0.0292386700000000   0.7502998600000000  0.6336467600000000  0.9707613300000000   0.7500067000000000  0.7231989700000000  0.2078328500000000   0.2500067000000000  0.7768010300000000  0.7921671500000000   0.2499933000000000  0.2231989700000000  0.2921671500000000   0.7499933000000000  0.2768010300000000  0.7078328500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     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     5     1     1 0.000 0.000 0.000