# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/92ca9e4f-4406-414e-9134-0a99a6a64733/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 Sr3LaBr9 / Pc (7) / materials id 771955](https://mdr.nims.go.jp/datasets/6b7e77a9-d04f-4501-be88-4cdd06246ac5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.158900     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 Sr La Br   1.0     7.6609014799999997    0.0000000000000000   -0.0067845000000000     0.0000000000000000    7.0974677000000002    0.0000000000000000    -1.0311505000000001    0.0000000000000000   29.8986065100000005 Sr La Br  12   4  36Direct   0.3334431900000000  0.0334894400000000  0.9312453200000000   0.2958581700000000  0.0062609100000000  0.6924009700000000   0.3334431900000000  0.9665105600000000  0.4312453200000000   0.2958581700000000  0.9937390900000000  0.1924009700000000   0.6781695300000000  0.0207437700000000  0.5683545999999999   0.7157251300000000  0.0173215600000000  0.8079881200000000   0.6781695300000000  0.9792562299999999  0.0683546000000000   0.7157251300000000  0.9826784400000000  0.3079881200000000   0.7891268400000000  0.4808743800000000  0.6922609100000000   0.8271708900000000  0.4786167100000000  0.9305424000000000   0.7891268400000000  0.5191256200000001  0.1922609100000000   0.8271708900000000  0.5213832900000002  0.4305424000000000   0.2079419400000000  0.4825308700000000  0.8067619600000000   0.1773058400000000  0.4615420000000000  0.5679916300000001   0.2079419400000000  0.5174691300000001  0.3067619600000000   0.1773058400000000  0.5384580000000000  0.0679916300000000   0.0223207100000000  0.1958493600000000  0.8685685100000000   0.0091237200000000  0.1832784300000000  0.7505961600000000   0.9966388700000000  0.1856383200000000  0.6292277700000000   0.0223207100000000  0.8041506400000000  0.3685685100000000   0.0091237200000000  0.8167215700000000  0.2505961600000000   0.1064726200000000  0.2789442200000000  0.9918907800000000   0.9966388700000000  0.8143616800000000  0.1292277700000000   0.1577705500000000  0.6692875899999999  0.8956615600000000   0.1064726200000000  0.7210557799999999  0.4918907800000000   0.1619985600000000  0.6096089099999999  0.7056837300000001   0.1577705500000000  0.3307124100000000  0.3956615600000000   0.1619985600000000  0.3903910900000000  0.2056837300000000   0.3467768700000000  0.8659325500000000  0.7970097000000000   0.3500851900000000  0.8120050000000000  0.6002712400000000   0.3467768700000000  0.1340674500000000  0.2970097000000000   0.3500851900000000  0.1879950000000000  0.1002712400000000   0.4073689200000000  0.2456678500000000  0.5093683300000000   0.5071965800000000  0.3216612500000000  0.8674878000000000   0.4961720900000000  0.3131135400000000  0.7505629400000000   0.4813264400000000  0.3077179000000000  0.6289925400000000   0.4073689200000000  0.7543321500000000  0.0093683300000000   0.5071965800000000  0.6783387500000000  0.3674878000000000   0.4961720900000000  0.6868864600000000  0.2505629400000000   0.4813264400000000  0.6922821000000000  0.1289925400000000   0.6033489500000000  0.2420174400000000  0.9903726100000000   0.6033489500000000  0.7579825600000000  0.4903726100000000   0.6616726100000000  0.8438592700000001  0.8997288900000000   0.6708792000000000  0.8852529700000000  0.7014385100000000   0.6616726100000000  0.1561407300000000  0.3997288900000000   0.6708792000000000  0.1147470300000000  0.2014385100000000   0.8451719799999999  0.6118245400000000  0.7977705300000000   0.8631169000000000  0.6580789700000000  0.6000447400000000   0.8451719799999999  0.3881754600000000  0.2977705300000000   0.8631169000000000  0.3419210300000000  0.1000447400000000   0.9185517599999999  0.2520784500000000  0.5095907399999999   0.9185517599999999  0.7479215500000000  0.0095907400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.158900     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     3     3     1 0.000 0.000 0.000