# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/be33d1b6-8237-49ac-8ea2-10c9eec184c2/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 LaPb6ClO7 / C2/m (12) / materials id 556523](https://mdr.nims.go.jp/datasets/773a804b-bcf9-489d-a993-78dfc2ff7f31)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>   8</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  56</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 La Pb Cl O   1.0    18.3537187099999990    0.0000000000000000    0.0501851700000000     0.0000000000000000    8.0905248299999997    0.0000000000000000    -4.4737189099999997    0.0000000000000000    8.2546531800000000 La Pb Cl O   4  24   4  28Direct   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.7980704199999999  0.0000000000000000  0.7182689200000000   0.6277967400000000  0.7333370500000000  0.5469023300000000   0.9510307300000000  0.0000000000000000  0.1754445400000000   0.5574623100000000  0.0000000000000000  0.7591201900000000   0.8722032600000000  0.2333370500000000  0.4530976700000000   0.6541526000000000  0.0000000000000000  0.2162462400000000   0.8458474000000000  0.5000000000000000  0.7837537600000000   0.9425376900000000  0.5000000000000000  0.2408798100000000   0.7019295800000001  0.5000000000000000  0.2817310800000000   0.6277967400000000  0.2666629500000000  0.5469023300000000   0.8722032600000000  0.7666629500000000  0.4530976700000000   0.5489692700000000  0.5000000000000000  0.8245554600000000   0.2980704200000000  0.5000000000000000  0.7182689200000000   0.1277967400000000  0.2333370500000000  0.5469023300000000   0.4510307300000000  0.5000000000000000  0.1754445400000000   0.0574623100000000  0.5000000000000000  0.7591201900000000   0.3722032600000000  0.7333370500000000  0.4530976700000000   0.1541526000000000  0.5000000000000000  0.2162462400000000   0.3458474000000000  0.0000000000000000  0.7837537600000000   0.4425376900000000  0.0000000000000000  0.2408798100000000   0.2019295800000000  0.0000000000000000  0.2817310800000000   0.1277967400000000  0.7666629500000000  0.5469023300000000   0.3722032600000000  0.2666629500000000  0.4530976700000000   0.0489692700000000  0.0000000000000000  0.8245554600000000   0.5000000000000000  0.7748400799999999  0.0000000000000000   0.0000000000000000  0.7251599200000001  0.0000000000000000   0.0000000000000000  0.2748400800000000  0.0000000000000000   0.5000000000000000  0.2251599200000000  0.0000000000000000   0.7420343300000001  0.2187371300000000  0.2682366000000000   0.6686920500000000  0.0000000000000000  0.9929475700000000   0.8495579000000000  0.5000000000000000  0.3797417900000000   0.6046688600000000  0.2791932600000000  0.7544958400000000   0.6046688600000000  0.7208067400000000  0.7544958400000000   0.8953311400000000  0.2208067400000000  0.2455041600000000   0.8313079500000000  0.5000000000000000  0.0070524300000000   0.8953311400000000  0.7791932600000000  0.2455041600000000   0.7420343300000001  0.7812628699999999  0.2682366000000000   0.6784457400000000  0.5000000000000000  0.0313270700000000   0.7579656700000000  0.7187371300000001  0.7317634000000000   0.6504421000000000  0.0000000000000000  0.6202582100000000   0.8215542600000000  0.0000000000000000  0.9686729300000000   0.7579656700000000  0.2812628700000000  0.7317634000000000   0.2420343300000000  0.7187371300000001  0.2682366000000000   0.1686920500000000  0.5000000000000000  0.9929475700000000   0.3495579000000000  0.0000000000000000  0.3797417900000000   0.1046688600000000  0.7791932600000000  0.7544958400000000   0.1046688600000000  0.2208067400000000  0.7544958400000000   0.3953311400000000  0.7208067400000000  0.2455041600000000   0.3313079500000000  0.0000000000000000  0.0070524300000000   0.3953311400000000  0.2791932600000000  0.2455041600000000   0.2420343300000000  0.2812628700000000  0.2682366000000000   0.1784457400000000  0.0000000000000000  0.0313270700000000   0.2579656700000000  0.2187371300000000  0.7317634000000000   0.1504421000000000  0.5000000000000000  0.6202582100000000   0.3215542600000000  0.5000000000000000  0.9686729300000000   0.2579656700000000  0.7812628699999999  0.7317634000000000vasp-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     2     2 0.000 0.000 0.000