# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/084aff29-fde4-4504-9cac-93b7d895addd/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 Li4Be3P3ClO12 / P-43n (218) / materials id 560894](https://mdr.nims.go.jp/datasets/6e5008f2-4ae8-4d7e-b2f3-4713934728b7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   6</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>   6</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   2</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</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 = 648.744200     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 Li Be P Cl O   1.0     8.0173976299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.0173976299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.0173976299999996 Li Be P Cl O   8   6   6   2  24Direct   0.8264177699999999  0.8264177699999999  0.1735822300000000   0.1735822300000000  0.8264177699999999  0.8264177699999999   0.6735822300000001  0.3264177700000000  0.3264177700000000   0.3264177700000000  0.6735822300000001  0.3264177700000000   0.6735822300000001  0.6735822300000001  0.6735822300000001   0.3264177700000000  0.3264177700000000  0.6735822300000001   0.1735822300000000  0.1735822300000000  0.1735822300000000   0.8264177699999999  0.1735822300000000  0.8264177699999999   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8647882400000000  0.5859913000000000  0.1430472800000000   0.1352117600000000  0.4140087000000000  0.1430472800000000   0.5859913000000000  0.1430472800000000  0.8647882400000000   0.8647882400000000  0.4140087000000000  0.8569527200000000   0.1352117600000000  0.5859913000000000  0.8569527200000000   0.1430472800000000  0.8647882400000000  0.5859913000000000   0.9140087000000000  0.3647882400000000  0.3569527200000000   0.4140087000000000  0.8569527200000000  0.8647882400000000   0.3569527200000000  0.0859913000000000  0.6352117600000000   0.1430472800000000  0.1352117600000000  0.4140087000000000   0.6352117600000000  0.3569527200000000  0.0859913000000000   0.0859913000000000  0.6352117600000000  0.3569527200000000   0.4140087000000000  0.1430472800000000  0.1352117600000000   0.6352117600000000  0.6430472800000000  0.9140087000000000   0.8569527200000000  0.1352117600000000  0.5859913000000000   0.6430472800000000  0.0859913000000000  0.3647882400000000   0.5859913000000000  0.8569527200000000  0.1352117600000000   0.3569527200000000  0.9140087000000000  0.3647882400000000   0.3647882400000000  0.6430472800000000  0.0859913000000000   0.6430472800000000  0.9140087000000000  0.6352117600000000   0.0859913000000000  0.3647882400000000  0.6430472800000000   0.8569527200000000  0.8647882400000000  0.4140087000000000   0.3647882400000000  0.3569527200000000  0.9140087000000000   0.9140087000000000  0.6352117600000000  0.6430472800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     2     2 0.000 0.000 0.000