# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/10076576-907f-4798-bc80-cfde48b33660/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 Ba3LaI9 / Pc (7) / materials id 772034](https://mdr.nims.go.jp/datasets/3fba42d3-a066-4f05-967c-415026a0fa33)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  72</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 285.079600     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 Ba La I   1.0     8.5594967000000004    0.0000000000000000    0.0016727700000000     0.0000000000000000    7.8182135199999996    0.0000000000000000    -1.2067329700000000    0.0000000000000000   32.9241313699999978 Ba La I  12   4  36Direct   0.3289366300000000  0.0357743600000000  0.9326014700000000   0.2990430400000000  0.9992589900000000  0.6922931400000000   0.3289366300000000  0.9642256400000000  0.4326014700000000   0.2990430400000000  0.0007410100000000  0.1922931400000000   0.6753989899999999  0.0215732000000000  0.5716987600000000   0.7152945500000000  0.0248946400000000  0.8077687099999999   0.6753989899999999  0.9784268000000000  0.0716987600000000   0.7152945500000000  0.9751053600000000  0.3077687100000000   0.7854036500000000  0.4700893900000000  0.6923403900000000   0.8247634000000000  0.4787507100000000  0.9291196000000000   0.7854036500000000  0.5299106099999999  0.1923403900000000   0.8247634000000000  0.5212492900000000  0.4291196000000000   0.2011213700000000  0.4796761600000000  0.8061132600000001   0.1717140100000000  0.4509681000000000  0.5674247200000000   0.2011213700000000  0.5203238400000000  0.3061132600000000   0.1717140100000000  0.5490319000000000  0.0674247200000000   0.0293016100000000  0.1970135900000000  0.8673566300000000   0.0182036100000000  0.1792586100000000  0.7519201600000001   0.0030034000000000  0.1829545700000000  0.6284745100000000   0.0293016100000000  0.8029864100000000  0.3673566300000000   0.0182036100000000  0.8207413900000000  0.2519201600000000   0.1074315100000000  0.2929071600000000  0.9936094900000000   0.0030034000000000  0.8170454300000000  0.1284745100000000   0.1586543600000000  0.6672838400000001  0.8928455800000000   0.1074315100000000  0.7070928400000001  0.4936094900000000   0.1582416400000000  0.6006734800000000  0.7076427900000000   0.1586543600000000  0.3327161600000000  0.3928455800000000   0.1582416400000000  0.3993265200000000  0.2076427900000000   0.3545578500000000  0.8464308300000000  0.7963468600000000   0.3413647500000000  0.7963097299999999  0.5989101000000000   0.3545578500000000  0.1535691700000000  0.2963468600000000   0.3413647500000000  0.2036902700000000  0.0989101000000000   0.4086808500000000  0.2592345900000000  0.5100463800000000   0.4961592100000000  0.3324522500000000  0.8667371800000000   0.4847029100000000  0.3169318200000000  0.7518473100000000   0.4649330400000000  0.3141202200000000  0.6288364300000000   0.4086808500000000  0.7407654100000001  0.0100463800000000   0.4961592100000000  0.6675477500000000  0.3667371800000000   0.4847029100000000  0.6830681800000000  0.2518473100000000   0.4649330400000000  0.6858797800000000  0.1288364300000000   0.6029140399999999  0.2450531600000000  0.9922849800000000   0.6029140399999999  0.7549468400000000  0.4922849800000000   0.6703748600000000  0.8613911500000000  0.9021039700000000   0.6858610700000001  0.9002324200000000  0.6973349600000001   0.6703748600000000  0.1386088500000000  0.4021039700000000   0.6858610700000001  0.0997675800000000  0.1973349600000000   0.8463498200000000  0.6046237800000001  0.7982952200000000   0.8691996500000000  0.6454046900000000  0.5986180400000001   0.8463498200000000  0.3953762200000000  0.2982952200000000   0.8691996500000000  0.3545953100000000  0.0986180400000000   0.9291231900000000  0.2407942400000000  0.5092403800000000   0.9291231900000000  0.7592057600000000  0.0092403800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 285.079600     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     1 0.000 0.000 0.000