# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4c5d24e9-4e49-4802-b6e1-1ea86f7dd531/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 Ca4Bi6O13 / Cm (8) / materials id 757343](https://mdr.nims.go.jp/datasets/10a8ddf4-bbfe-4e98-b525-ec66d28683e0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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>    <rc><c>  52</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 Ca Bi O   1.0    11.8356584100000006    0.0000000000000000   -0.0011502400000000     0.0000000000000000   14.3637358699999993    0.0000000000000000    -2.9586604699999999    0.0000000000000000    8.6438718399999992 Ca Bi O  16  24  52Direct   0.9259342200000000  0.6237213900000000  0.5689452900000000   0.9259378200000000  0.8762824000000000  0.5689267600000000   0.6414552900000000  0.3762734500000000  0.4310071500000000   0.6414552900000000  0.6237265500000000  0.4310071500000000   0.6414634500000000  0.8762813600000000  0.4310479100000000   0.6414634500000000  0.1237186400000000  0.4310479100000000   0.4259342200000000  0.8762786100000000  0.5689452900000000   0.4259378200000000  0.6237176000000000  0.5689267600000000   0.4259342200000000  0.1237213900000000  0.5689452900000000   0.4259378200000000  0.3762824000000000  0.5689267600000000   0.1414552900000000  0.8762734500000000  0.4310071500000000   0.1414552900000000  0.1237265500000000  0.4310071500000000   0.1414634500000000  0.3762813600000000  0.4310479100000000   0.1414634500000000  0.6237186400000000  0.4310479100000000   0.9259342200000000  0.3762786100000000  0.5689452900000000   0.9259378200000000  0.1237176000000000  0.5689267600000000   0.1985892300000000  0.7500040600000000  0.7770056000000000   0.9936544400000000  0.8645820900000000  0.9999235800000000   0.9936723300000000  0.6354178300000000  0.0000036400000000   0.8104837900000000  0.5000000000000000  0.2198225900000000   0.8105070000000000  0.0000000000000000  0.2198518800000000   0.8100744800000000  0.7500014699999999  0.2229805500000000   0.7005684700000000  0.5000000000000000  0.7801328600000000   0.7005589800000001  0.0000000000000000  0.7801921300000000   0.6985892300000001  0.7499959400000000  0.7770056000000000   0.4936723300000000  0.8645821700000000  0.0000036400000000   0.4936544400000000  0.6354179099999999  0.9999235800000000   0.3100744800000000  0.7499985300000001  0.2229805500000000   0.6985892300000001  0.2500040600000000  0.7770056000000000   0.4936544400000000  0.3645820900000000  0.9999235800000000   0.4936723300000000  0.1354178300000000  0.0000036400000000   0.3104837900000000  0.0000000000000000  0.2198225900000000   0.3105070000000000  0.5000000000000000  0.2198518800000000   0.3100744800000000  0.2500014700000000  0.2229805500000000   0.2005684700000000  0.0000000000000000  0.7801328600000000   0.2005589800000000  0.5000000000000000  0.7801921300000000   0.1985892300000000  0.2499959400000000  0.7770056000000000   0.9936723300000000  0.3645821700000000  0.0000036400000000   0.9936544400000000  0.1354179100000000  0.9999235800000000   0.8100744800000000  0.2499985300000000  0.2229805500000000   0.9300773000000000  0.0000000000000000  0.0001559100000000   0.0681090900000000  0.7499882400000000  0.5587799099999999   0.9331470400000000  0.6246667500000000  0.3013215500000000   0.9331478800000000  0.8753206900000000  0.3013483100000000   0.0681974700000000  0.8717274500000000  0.8200256400000000   0.0681974900000000  0.6283028800000000  0.8200750100000000   0.9300461500000000  0.5000000000000000  0.0000290800000000   0.7886987300000000  0.7499988200000001  0.4411894100000000   0.7875676800000000  0.5000000000000000  0.4405082100000000   0.7875834700000000  0.0000000000000000  0.4405443500000000   0.7825298400000000  0.6247067300000000  0.6987077600000000   0.7825533800000000  0.8753053900000000  0.6987731600000000   0.7825533800000000  0.1246946100000000  0.6987731600000000   0.7825298400000000  0.3752932700000000  0.6987077600000000   0.6581475700000000  0.3716404800000000  0.1799088700000000   0.6581657800000000  0.8716691400000001  0.1799619000000000   0.6581657800000000  0.1283308600000000  0.1799619000000000   0.6581475700000000  0.6283595200000001  0.1799088700000000   0.5681090900000000  0.7500117600000000  0.5587799099999999   0.5673362700000000  0.0000000000000000  0.5594772700000000   0.5673377800000000  0.5000000000000000  0.5594217500000001   0.4331478800000000  0.6246793100000000  0.3013483100000000   0.4331470400000000  0.8753332500000000  0.3013215500000000   0.5681974900000000  0.8716971200000000  0.8200750100000000   0.5681974700000000  0.6282725499999999  0.8200256400000000   0.2886987300000000  0.7500011799999999  0.4411894100000000   0.4300773000000000  0.5000000000000000  0.0001559100000000   0.5681090900000000  0.2499882400000000  0.5587799099999999   0.4331470400000000  0.1246667500000000  0.3013215500000000   0.4331478800000000  0.3753206900000000  0.3013483100000000   0.5681974700000000  0.3717274500000000  0.8200256400000000   0.5681974900000000  0.1283028800000000  0.8200750100000000   0.4300461500000000  0.0000000000000000  0.0000290800000000   0.2886987300000000  0.2499988200000000  0.4411894100000000   0.2875676800000000  0.0000000000000000  0.4405082100000000   0.2875834700000000  0.5000000000000000  0.4405443500000000   0.2825298400000000  0.1247067300000000  0.6987077600000000   0.2825533800000000  0.3753053900000000  0.6987731600000000   0.2825533800000000  0.6246946099999999  0.6987731600000000   0.2825298400000000  0.8752932700000000  0.6987077600000000   0.1581475700000000  0.8716404799999999  0.1799088700000000   0.1581657800000000  0.3716691400000000  0.1799619000000000   0.1581657800000000  0.6283308599999999  0.1799619000000000   0.1581475700000000  0.1283595200000000  0.1799088700000000   0.0681090900000000  0.2500117600000000  0.5587799099999999   0.0673362700000000  0.5000000000000000  0.5594772700000000   0.0673377800000000  0.0000000000000000  0.5594217500000001   0.9331478800000000  0.1246793100000000  0.3013483100000000   0.9331470400000000  0.3753332500000000  0.3013215500000000   0.0681974900000000  0.3716971200000000  0.8200750100000000   0.0681974700000000  0.1282725500000000  0.8200256400000000   0.7886987300000000  0.2500011800000000  0.4411894100000000vasp-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     2     1     2 0.000 0.000 0.000