# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/19c1751f-3a6c-4d6e-b50d-b8b63aaf10d0/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 Ca3BCNCl2 / Pnma (62) / materials id 649453](https://mdr.nims.go.jp/datasets/cd11a554-6960-42ef-8f00-c396c1113b51)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</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>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  12</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 Ca B C N Cl   1.0    13.8169438299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.7903415499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0565008900000006 Ca B C N Cl  12   4   4   4   8Direct   0.3654220000000000  0.7500000000000000  0.5696135500000000   0.8090590700000000  0.7500000000000000  0.2968688800000000   0.1909409300000000  0.2500000000000000  0.7031311200000000   0.6909409300000000  0.2500000000000000  0.7968688800000000   0.3090590700000000  0.7500000000000000  0.2031311200000000   0.1345780000000000  0.2500000000000000  0.0696135500000000   0.9021851800000000  0.2500000000000000  0.6419731300000000   0.6345780000000000  0.2500000000000000  0.4303864500000000   0.8654220000000000  0.7500000000000000  0.9303864500000000   0.0978148200000000  0.7500000000000000  0.3580268700000000   0.4021851800000000  0.2500000000000000  0.8580268700000000   0.5978148200000000  0.7500000000000000  0.1419731300000000   0.2424071400000000  0.2500000000000000  0.4022810300000000   0.2575928600000000  0.7500000000000000  0.9022810300000000   0.7424071400000001  0.2500000000000000  0.0977189700000000   0.7575928600000000  0.7500000000000000  0.5977189700000001   0.2984431400000000  0.7500000000000000  0.7816255500000000   0.7984431400000001  0.7500000000000000  0.7183744500000000   0.2015568600000000  0.2500000000000000  0.2816255500000000   0.7015568599999999  0.2500000000000000  0.2183744500000000   0.7740950700000000  0.2500000000000000  0.9815000100000000   0.7259049300000000  0.7500000000000000  0.4815000100000000   0.2740950700000000  0.2500000000000000  0.5184999900000000   0.2259049300000000  0.7500000000000000  0.0184999900000000   0.4412800600000000  0.2500000000000000  0.1048182200000000   0.0587199400000000  0.7500000000000000  0.6048182200000001   0.0137481400000000  0.2500000000000000  0.8589929800000000   0.9412800600000000  0.2500000000000000  0.3951817800000000   0.9862518600000000  0.7500000000000000  0.1410070200000000   0.4862518600000000  0.7500000000000000  0.3589929800000000   0.5587199400000000  0.7500000000000000  0.8951817800000000   0.5137481400000000  0.2500000000000000  0.6410070200000000vasp-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     1     5     2 0.000 0.000 0.000