# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa50a996-afdf-4b63-8dfd-95964b5cfb1f/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 CsNb(BO3)2 / Pmn2_1 (31) / materials id 6257](https://mdr.nims.go.jp/datasets/37d08b38-9259-41be-91f3-9b9f547e7f05)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  12</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell B O Nb Cs   1.0     7.5965082300000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.0054759100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7722617599999992 B O Nb Cs   4  12   2   2Direct   0.6632571700000001  0.9878408500000000  0.0450703700000000   0.8367428299999999  0.0121591500000000  0.5450703700000000   0.1632571700000000  0.0121591500000000  0.5450703700000000   0.3367428300000000  0.9878408500000000  0.0450703700000000   0.8086894600000000  0.9210133900000000  0.9687712900000000   0.6913105399999999  0.0789866100000000  0.4687712900000000   0.3086894600000000  0.0789866100000000  0.4687712900000000   0.1913105400000000  0.9210133900000000  0.9687712900000000   0.8222197800000000  0.9300209400000000  0.6794592900000000   0.6777802200000000  0.0699790600000000  0.1794592900000000   0.3222197800000000  0.0699790600000000  0.1794592900000000   0.1777802200000000  0.9300209400000000  0.6794592900000000   0.0000000000000000  0.4199542100000000  0.8340378300000000   0.5000000000000000  0.5800457900000000  0.3340378300000000   0.0000000000000000  0.0368307900000000  0.4787933300000000   0.5000000000000000  0.9631692100000000  0.9787933300000000   0.5000000000000000  0.1246887500000000  0.3333805700000000   0.0000000000000000  0.8753112500000000  0.8333805700000000   0.5000000000000000  0.4648888900000000  0.7235663500000000   0.0000000000000000  0.5351111100000000  0.2235663500000000vasp-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     5     2 0.000 0.000 0.000