# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0bcc04d8-b5c7-493f-8bd8-d8bd73f6f4d8/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 Ca5BC4Cl3 / Cmcm (63) / materials id 781865](https://mdr.nims.go.jp/datasets/dde857b2-ed78-4aa0-b21d-69d7107f5898)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  32</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 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 Cl   1.0     3.8102201700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.7764931500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.4939017200000002 Ca B C Cl  20   4  16  12Direct   0.0000000000000000  0.1578906800000000  0.7500000000000000   0.0000000000000000  0.3587608700000000  0.0634444600000000   0.0000000000000000  0.0529896300000000  0.1400425400000000   0.0000000000000000  0.3587608700000000  0.4365555400000000   0.0000000000000000  0.0529896300000000  0.3599574600000000   0.5000000000000000  0.1412391300000000  0.5634444599999999   0.5000000000000000  0.4470103700000000  0.8599574600000000   0.5000000000000000  0.1412391300000000  0.9365555400000000   0.5000000000000000  0.3421093200000000  0.2500000000000000   0.5000000000000000  0.4470103700000000  0.6400425400000000   0.5000000000000000  0.6578906799999999  0.7500000000000000   0.5000000000000000  0.8587608700000000  0.0634444600000000   0.5000000000000000  0.5529896300000000  0.1400425400000000   0.5000000000000000  0.8587608700000000  0.4365555400000000   0.5000000000000000  0.5529896300000000  0.3599574600000000   0.0000000000000000  0.6412391300000000  0.5634444599999999   0.0000000000000000  0.9470103700000000  0.8599574600000000   0.0000000000000000  0.6412391300000000  0.9365555400000000   0.0000000000000000  0.8421093200000001  0.2500000000000000   0.0000000000000000  0.9470103700000000  0.6400425400000000   0.0000000000000000  0.4650377600000000  0.2500000000000000   0.5000000000000000  0.0349622400000000  0.7500000000000000   0.5000000000000000  0.9650377600000000  0.2500000000000000   0.0000000000000000  0.5349622400000000  0.7500000000000000   0.0000000000000000  0.0417206200000000  0.5137248700000000   0.0000000000000000  0.0417206200000000  0.9862751300000000   0.5000000000000000  0.4582793800000000  0.0137248700000000   0.5000000000000000  0.4582793800000000  0.4862751300000000   0.0000000000000000  0.4473880300000000  0.1728062200000000   0.0000000000000000  0.4473880300000000  0.3271937800000000   0.5000000000000000  0.0526119700000000  0.6728062200000000   0.5000000000000000  0.0526119700000000  0.8271937800000000   0.5000000000000000  0.5417206200000000  0.5137248700000000   0.5000000000000000  0.5417206200000000  0.9862751300000000   0.0000000000000000  0.9582793800000000  0.0137248700000000   0.0000000000000000  0.9582793800000000  0.4862751300000000   0.5000000000000000  0.9473880300000000  0.1728062200000000   0.5000000000000000  0.9473880300000000  0.3271937800000000   0.0000000000000000  0.5526119700000001  0.6728062200000000   0.0000000000000000  0.5526119700000001  0.8271937800000000   0.0000000000000000  0.2896975800000000  0.5859897199999999   0.0000000000000000  0.2896975800000000  0.9140102800000000   0.0000000000000000  0.1909351300000000  0.2500000000000000   0.5000000000000000  0.2103024200000000  0.0859897200000000   0.5000000000000000  0.3090648700000000  0.7500000000000000   0.5000000000000000  0.2103024200000000  0.4140102800000000   0.5000000000000000  0.7896975800000000  0.5859897199999999   0.5000000000000000  0.7896975800000000  0.9140102800000000   0.5000000000000000  0.6909351300000000  0.2500000000000000   0.0000000000000000  0.7103024200000000  0.0859897200000000   0.0000000000000000  0.8090648700000000  0.7500000000000000   0.0000000000000000  0.7103024200000000  0.4140102800000000vasp-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     1     1 0.000 0.000 0.000