# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e962f5f4-4187-4c89-92b1-150e18f615cc/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 Ba3La2Cl12 / C2/c (15) / materials id 771944](https://mdr.nims.go.jp/datasets/c6101c6e-30ac-4747-a972-f20d2b031694)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 La Cl   1.0    10.0647247300000000    0.0000000000000000   -0.0177586100000000     0.0000000000000000   14.3252949300000001    0.0000000000000000    -5.0071055199999996    0.0000000000000000   14.9201092899999992 Ba La Cl  12   8  48Direct   0.5000000000000000  0.6250453300000001  0.2500000000000000   0.8338223200000000  0.3750146400000000  0.4176544500000000   0.8338223200000000  0.6249853599999999  0.9176544500000000   0.6661776800000000  0.8750146400000000  0.0823455500000000   0.6661776800000000  0.1249853600000000  0.5823455500000000   0.0000000000000000  0.8749546699999999  0.7500000000000000   0.0000000000000000  0.1250453300000000  0.2500000000000000   0.3338223200000000  0.8750146400000000  0.4176544500000000   0.3338223200000000  0.1249853600000000  0.9176544500000000   0.1661776800000000  0.3750146400000000  0.0823455500000000   0.1661776800000000  0.6249853599999999  0.5823455500000000   0.5000000000000000  0.3749546700000000  0.7500000000000000   0.6696748100000001  0.3750395900000000  0.0892520400000000   0.6696748100000001  0.6249604100000000  0.5892520400000000   0.8303251899999999  0.8750395900000000  0.4107479600000000   0.8303251899999999  0.1249604100000000  0.9107479600000000   0.1696748100000000  0.8750395900000000  0.0892520400000000   0.1696748100000000  0.1249604100000000  0.5892520400000000   0.3303251900000000  0.3750395900000000  0.4107479600000000   0.3303251900000000  0.6249604100000000  0.9107479600000000   0.6029158200000000  0.0166177200000000  0.9235622900000000   0.9253331600000000  0.0041945900000000  0.0755349000000000   0.8970841800000000  0.5166177199999999  0.5764377100000000   0.7564493200000000  0.7413186300000000  0.7414347600000000   0.7350010100000000  0.4913947800000000  0.2414222700000000   0.0998424100000000  0.7540476400000000  0.9244598700000000   0.5746668400000000  0.5041945900000000  0.4244651000000000   0.5998424099999999  0.7459523600000000  0.4244598700000000   0.7564493200000000  0.2586813700000000  0.2414347600000000   0.5706110200000001  0.7332341499999999  0.9236651300000001   0.7649989900000000  0.9913947800000000  0.2585777300000000   0.4293889800000000  0.7332341499999999  0.5763348699999999   0.0706110200000000  0.7667658500000000  0.4236651300000000   0.7350010100000000  0.5086052200000000  0.7414222699999999   0.9293889800000000  0.7667658500000000  0.0763348700000000   0.7435506800000000  0.2413186300000000  0.7585652400000000   0.9001575900000000  0.7540476400000000  0.5755401300000000   0.9253331600000000  0.9958054100000000  0.5755349000000001   0.4001575900000000  0.7459523600000000  0.0755401300000000   0.7649989900000000  0.0086052200000000  0.7585777300000001   0.7435506800000000  0.7586813700000000  0.2585652400000000   0.6029158200000000  0.9833822800000001  0.4235622900000000   0.5746668400000000  0.4958054100000000  0.9244651000000000   0.8970841800000000  0.4833822800000000  0.0764377100000000   0.1029158200000000  0.5166177199999999  0.9235622900000000   0.4253331600000000  0.5041945900000000  0.0755349000000000   0.3970841800000000  0.0166177200000000  0.5764377100000000   0.2564493200000000  0.2413186300000000  0.7414347600000000   0.2350010100000000  0.9913947800000000  0.2414222700000000   0.5998424099999999  0.2540476400000000  0.9244598700000000   0.0746668400000000  0.0041945900000000  0.4244651000000000   0.0998424100000000  0.2459523600000000  0.4244598700000000   0.2564493200000000  0.7586813700000000  0.2414347600000000   0.0706110200000000  0.2332341500000000  0.9236651300000001   0.2649989900000000  0.4913947800000000  0.2585777300000000   0.9293889800000000  0.2332341500000000  0.5763348699999999   0.5706110200000001  0.2667658500000000  0.4236651300000000   0.2350010100000000  0.0086052200000000  0.7414222699999999   0.4293889800000000  0.2667658500000000  0.0763348700000000   0.2435506800000000  0.7413186300000000  0.7585652400000000   0.4001575900000000  0.2540476400000000  0.5755401300000000   0.4253331600000000  0.4958054100000000  0.5755349000000001   0.9001575900000000  0.2459523600000000  0.0755401300000000   0.2649989900000000  0.5086052200000000  0.7585777300000001   0.2435506800000000  0.2586813700000000  0.2585652400000000   0.1029158200000000  0.4833822800000000  0.4235622900000000   0.0746668400000000  0.9958054100000000  0.9244651000000000   0.3970841800000000  0.9833822800000001  0.0764377100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     2     1     1 0.000 0.000 0.000