# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7976c884-4709-4eb0-8a7c-36b4a2283787/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 Ca2B2O5 / P2_1/c (14) / materials id 3859](https://mdr.nims.go.jp/datasets/5245fae1-fb63-46ff-995c-f9d9ea226b44)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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   1.0     7.1396967000000000    0.0000000000000000   -0.0587969700000000     0.0000000000000000    5.1600721199999997    0.0000000000000000    -0.5893720800000000    0.0000000000000000   11.4594039799999994 B O Ca   8  20   8Direct   0.3375271300000000  0.5613899400000000  0.9112317300000000   0.6624728700000000  0.0613899400000000  0.5887682700000000   0.6624728700000000  0.4386100600000000  0.0887682700000000   0.3375271300000000  0.9386100600000000  0.4112317300000000   0.1544259100000000  0.4236155300000000  0.0959917300000000   0.8455740899999999  0.9236155300000000  0.4040082700000000   0.8455740899999999  0.5763844700000000  0.9040082700000001   0.1544259100000000  0.0763844700000000  0.5959917299999999   0.2280817000000000  0.0959325100000000  0.4846854700000000   0.7719183000000001  0.5959325100000000  0.0153145300000000   0.7719183000000001  0.9040674900000000  0.5153145299999999   0.2280817000000000  0.4040674900000000  0.9846854700000000   0.3563348500000000  0.8219478500000000  0.9290272600000000   0.6436651500000000  0.3219478500000000  0.5709727400000000   0.6436651500000000  0.1780521500000000  0.0709727400000000   0.3563348500000000  0.6780521500000001  0.4290272600000000   0.4097420400000000  0.4170360900000000  0.8247732900000000   0.5902579600000000  0.9170360900000000  0.6752267100000000   0.5902579600000000  0.5829639099999999  0.1752267100000000   0.4097420400000000  0.0829639100000000  0.3247732900000000   0.8933136699999999  0.8068365300000000  0.8559717700000000   0.1066863300000000  0.3068365300000000  0.6440282300000000   0.1066863300000000  0.1931634700000000  0.1440282300000000   0.8933136699999999  0.6931634700000000  0.3559717700000000   0.1455680000000000  0.8515524700000000  0.6568870600000001   0.8544320000000000  0.3515524700000000  0.8431129400000000   0.8544320000000000  0.1484475300000000  0.3431129400000000   0.1455680000000000  0.6484475300000000  0.1568870600000000   0.6188693800000000  0.4375203200000000  0.3671093600000000   0.3811306200000000  0.9375203200000000  0.1328906400000000   0.3811306200000000  0.5624796800000000  0.6328906400000001   0.6188693800000000  0.0624796800000000  0.8671093599999999   0.1242770100000000  0.3997244100000000  0.3338919200000000   0.8757229900000000  0.8997244100000000  0.1661080800000000   0.8757229900000000  0.6002755900000001  0.6661080800000000   0.1242770100000000  0.1002755900000000  0.8338919200000000vasp-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     4     2 0.000 0.000 0.000