# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb6280c8-6177-45c1-b379-492c8991bd6e/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 K2B2Se7 / C2/c (15) / materials id 542637](https://mdr.nims.go.jp/datasets/846004df-3075-4e7b-a7ee-36924727b1dc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  56</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 K Se   1.0    15.4187564899999998    0.0000000000000000    0.1706654000000000     0.0000000000000000    7.1181460200000002    0.0000000000000000    -6.2876614999999996    0.0000000000000000   10.4104452399999996 B K Se   8   8  28Direct   0.3828197700000000  0.7724430700000000  0.1530184200000000   0.6171802300000000  0.7724430700000000  0.3469815800000000   0.6171802300000000  0.2275569300000000  0.8469815800000000   0.3828197700000000  0.2275569300000000  0.6530184200000000   0.8828197700000000  0.2724430700000000  0.1530184200000000   0.1171802300000000  0.2724430700000000  0.3469815800000000   0.1171802300000000  0.7275569300000000  0.8469815800000000   0.8828197700000000  0.7275569300000000  0.6530184200000000   0.1044195700000000  0.2212908200000000  0.0217238300000000   0.3955804300000000  0.7212908200000000  0.4782761700000000   0.8955804300000000  0.7787091800000000  0.9782761700000000   0.6044195700000000  0.2787091800000000  0.5217238300000000   0.6044195700000000  0.7212908200000000  0.0217238300000000   0.8955804300000000  0.2212908200000000  0.4782761700000000   0.3955804300000000  0.2787091800000000  0.9782761700000000   0.1044195700000000  0.7787091800000000  0.5217238300000000   0.5000000000000000  0.9597003700000000  0.2500000000000000   0.5000000000000000  0.0402996300000000  0.7500000000000000   0.1270917800000000  0.6955308499999999  0.0193770800000000   0.3729082200000000  0.1955308500000000  0.4806229200000000   0.8729082200000000  0.3044691500000000  0.9806229200000000   0.6270917800000000  0.8044691500000000  0.5193770799999999   0.2681559100000000  0.8799296900000000  0.1708965100000000   0.2318440900000000  0.3799296900000000  0.3291034900000000   0.7318440900000001  0.1200703100000000  0.8291034900000001   0.7681559099999999  0.6200703100000000  0.6708965099999999   0.4166466900000000  0.5100487000000000  0.2323904600000000   0.5833533100000000  0.5100487000000000  0.2676095400000000   0.5833533100000000  0.4899513000000000  0.7676095400000000   0.4166466900000000  0.4899513000000000  0.7323904600000000   0.0000000000000000  0.4597003700000000  0.2500000000000000   0.0000000000000000  0.5402996300000000  0.7500000000000000   0.6270917800000000  0.1955308500000000  0.0193770800000000   0.8729082200000000  0.6955308499999999  0.4806229200000000   0.3729082200000000  0.8044691500000000  0.9806229200000000   0.1270917800000000  0.3044691500000000  0.5193770799999999   0.7681559099999999  0.3799296900000000  0.1708965100000000   0.7318440900000001  0.8799296900000000  0.3291034900000000   0.2318440900000000  0.6200703100000000  0.8291034900000001   0.2681559100000000  0.1200703100000000  0.6708965099999999   0.9166466900000000  0.0100487000000000  0.2323904600000000   0.0833533100000000  0.0100487000000000  0.2676095400000000   0.0833533100000000  0.9899513000000000  0.7676095400000000   0.9166466900000000  0.9899513000000000  0.7323904600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     1     3     2 0.000 0.000 0.000