# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/138a0478-d295-4001-ac80-c05a87e33d5e/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 Ca(ClO3)2 / C2/c (15) / materials id 755481](https://mdr.nims.go.jp/datasets/0ebfb6f7-2164-4470-b5a2-a9081a863845)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  96</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/POSCAR-unitcell Ca Cl O   1.0    11.0805430999999999    0.0000000000000000    0.1021465700000000     0.0000000000000000    7.5042928199999999    0.0000000000000000    -4.7748943099999996    0.0000000000000000    5.9506176699999997 Ca Cl O   4   8  24Direct   0.0000000000000000  0.1653009200000000  0.2500000000000000   0.5000000000000000  0.3346990800000000  0.7500000000000000   0.5000000000000000  0.6653009200000000  0.2500000000000000   0.0000000000000000  0.8346990800000000  0.7500000000000000   0.8023356300000000  0.4961384600000000  0.8119914699999999   0.8023356300000000  0.5038615400000002  0.3119914700000000   0.6976643700000000  0.9961384599999999  0.6880085300000001   0.6976643700000000  0.0038615400000000  0.1880085300000000   0.3023356300000000  0.9961384599999999  0.8119914699999999   0.3023356300000000  0.0038615400000000  0.3119914700000000   0.1976643700000000  0.4961384600000000  0.6880085300000001   0.1976643700000000  0.5038615400000002  0.1880085300000000   0.6344126100000000  0.5486068300000000  0.6559141399999999   0.8925225000000000  0.6634776700000000  0.9138007100000000   0.8127685500000000  0.3958643400000000  0.9926788900000000   0.6344126100000000  0.4513931700000000  0.1559141400000000   0.8925225000000000  0.3365223300000000  0.4138007100000000   0.8127685500000000  0.6041356600000001  0.4926788900000000   0.6872314500000001  0.8958643400000000  0.5073211100000000   0.6074775000000000  0.1634776700000000  0.5861992899999999   0.8655873900000000  0.0486068300000000  0.8440858600000000   0.6872314500000001  0.1041356600000000  0.0073211100000000   0.6074775000000000  0.8365223300000000  0.0861992900000000   0.8655873900000000  0.9513931700000000  0.3440858600000000   0.1344126100000000  0.0486068300000000  0.6559141399999999   0.3925225000000000  0.1634776700000000  0.9138007100000000   0.3127685500000000  0.8958643400000000  0.9926788900000000   0.1344126100000000  0.9513931700000000  0.1559141400000000   0.3925225000000000  0.8365223300000000  0.4138007100000000   0.3127685500000000  0.1041356600000000  0.4926788900000000   0.1872314500000000  0.3958643400000000  0.5073211100000000   0.1074775000000000  0.6634776700000000  0.5861992899999999   0.3655873900000000  0.5486068300000000  0.8440858600000000   0.1872314500000000  0.6041356600000001  0.0073211100000000   0.1074775000000000  0.3365223300000000  0.0861992900000000   0.3655873900000000  0.4513931700000000  0.3440858600000000vasp-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     2     3     3 0.000 0.000 0.000