# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2184d783-ab3f-472f-8c7f-cb9151d3bf3a/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 Ca2BClO3 / P2_1/c (14) / materials id 554263](https://mdr.nims.go.jp/datasets/ccf3daae-6c7c-446b-89b6-4f0883477ed5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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>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 Ca B Cl O   1.0     3.9027808700000000    0.0000000000000000   -0.0137608700000000     0.0000000000000000    8.6559821800000005    0.0000000000000000    -2.2387205799999998    0.0000000000000000   12.1130499100000009 Ca B Cl O   8   4   4  12Direct   0.3313675800000000  0.3791320400000000  0.8831440100000000   0.6686324200000000  0.6208679600000000  0.1168559900000000   0.2963079800000000  0.8828367300000000  0.8617392600000000   0.3313675800000000  0.1208679600000000  0.3831440100000000   0.7036920200000000  0.3828367300000000  0.6382607400000000   0.2963079800000000  0.6171632700000000  0.3617392600000000   0.7036920200000000  0.1171632700000000  0.1382607400000000   0.6686324200000000  0.8791320400000000  0.6168559900000000   0.2905366300000000  0.3663234800000000  0.1558296300000000   0.2905366300000000  0.1336765200000000  0.6558296299999999   0.7094633699999999  0.6336765200000001  0.8441703700000001   0.7094633699999999  0.8663234800000000  0.3441703700000000   0.8042056900000000  0.1262696000000000  0.9125005400000000   0.1957943100000000  0.8737304000000000  0.0874994600000000   0.1957943100000000  0.6262696000000000  0.5874994600000000   0.8042056900000000  0.3737304000000000  0.4125005400000000   0.1982911200000000  0.5111384299999999  0.1885134600000000   0.8017088800000001  0.0111384300000000  0.3114865400000000   0.2236695900000000  0.2286708300000000  0.2050262600000000   0.4864006700000000  0.3596012600000000  0.0722806200000000   0.1982911200000000  0.9888615700000000  0.6885134600000000   0.2236695900000000  0.2713291700000000  0.7050262600000000   0.8017088800000001  0.4888615700000000  0.8114865400000000   0.7763304100000000  0.7286708300000000  0.2949737400000000   0.5135993300000000  0.6403987400000000  0.9277193800000000   0.5135993300000000  0.8596012600000000  0.4277193800000000   0.4864006700000000  0.1403987400000000  0.5722806200000000   0.7763304100000000  0.7713291700000000  0.7949737400000000vasp-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     5     2     2 0.000 0.000 0.000