# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a2d34b0b-e103-4ed2-a5bc-edf10cf88ff7/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 Ba2Ca(BO2)6 / R-3 (148) / materials id 8271](https://mdr.nims.go.jp/datasets/4f545339-7786-4a67-a6f5-b9a9865f2444)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   3</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   6</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 B O Ca Ba   1.0     7.1626667399999997    0.0000000200000000    0.0000000000000000    -3.5813333900000002    6.2030513400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.5698812699999998 B O Ca Ba  18  36   3   6Direct   0.5056759500000000  0.6199771500000000  0.2498674700000000   0.2866438200000000  0.4476345300000000  0.0834658700000000   0.1609907100000000  0.7133561800000000  0.0834658700000000   0.5523654700000000  0.8390092900000000  0.0834658700000000   0.3800228500000000  0.8856988000000000  0.2498674700000000   0.1143012000000000  0.4943240500000000  0.2498674700000000   0.1723426200000000  0.9533104900000000  0.5832008000000000   0.9533104900000000  0.7809678600000001  0.4167992000000000   0.8276573800000000  0.0466895100000000  0.4167992000000000   0.2190321400000000  0.1723426200000000  0.4167992000000000   0.0466895100000000  0.2190321400000000  0.5832008000000000   0.7809678600000001  0.8276573800000000  0.5832008000000000   0.8390092900000000  0.2866438200000000  0.9165341300000001   0.6199771500000000  0.1143012000000000  0.7501325300000000   0.4943240500000000  0.3800228500000000  0.7501325300000000   0.8856988000000000  0.5056759500000000  0.7501325300000000   0.7133561800000000  0.5523654700000000  0.9165341300000001   0.4476345300000000  0.1609907100000000  0.9165341300000001   0.5003695400000000  0.6219122300000000  0.0818560700000000   0.3780877700000000  0.8784573000000000  0.0818560700000000   0.1215427000000000  0.4996304600000000  0.0818560700000000   0.5451239700000000  0.8337028800000000  0.2514772600000000   0.2495633200000000  0.2465754600000000  0.0868276400000000   0.2885789000000000  0.4548760300000000  0.2514772600000000   0.1662971200000000  0.7114210999999999  0.2514772600000000   0.7534245400000000  0.0029878400000000  0.0868276400000000   0.9970121600000000  0.7504366800000000  0.0868276400000000   0.9132421300000000  0.3303454900000000  0.2465056900000000   0.6696545100000000  0.5828966600000001  0.2465056900000000   0.4171033400000000  0.0867578700000000  0.2465056900000000   0.1670362100000000  0.9552455600000000  0.4151894100000000   0.0447544400000000  0.2117906400000000  0.4151894100000000   0.7882093600000000  0.8329637900000000  0.4151894100000000   0.2117906400000000  0.1670362100000000  0.5848105900000000   0.9162299899999999  0.5799087900000000  0.4201609700000000   0.9552455600000000  0.7882093600000000  0.5848105900000000   0.8329637900000000  0.0447544400000000  0.5848105900000000   0.4200912100000000  0.3363211800000000  0.4201609700000000   0.6636788200000000  0.0837700100000000  0.4201609700000000   0.5799087900000000  0.6636788200000000  0.5798390300000000   0.3363211800000000  0.9162299899999999  0.5798390300000000   0.0837700100000000  0.4200912100000000  0.5798390300000000   0.8337028800000000  0.2885789000000000  0.7485227400000001   0.7114210999999999  0.5451239700000000  0.7485227400000001   0.4548760300000000  0.1662971200000000  0.7485227400000001   0.8784573000000000  0.5003695400000000  0.9181439300000001   0.5828966600000001  0.9132421300000000  0.7534943100000000   0.6219122300000000  0.1215427000000000  0.9181439300000001   0.4996304600000000  0.3780877700000000  0.9181439300000001   0.0867578700000000  0.6696545100000000  0.7534943100000000   0.3303454900000000  0.4171033400000000  0.7534943100000000   0.2465754600000000  0.9970121600000000  0.9131723600000000   0.0029878400000000  0.2495633200000000  0.9131723600000000   0.7504366800000000  0.7534245400000000  0.9131723600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.1255509000000000   0.0000000000000000  0.0000000000000000  0.2077824400000000   0.3333333300000000  0.6666666700000000  0.4588842300000000   0.6666666700000000  0.3333333300000000  0.5411157700000000   0.0000000000000000  0.0000000000000000  0.7922175600000000   0.3333333300000000  0.6666666700000000  0.8744491000000000vasp-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     3     1 0.000 0.000 0.000