# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6d222db9-70e5-4234-8cdb-aa8303f212ff/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 Cs2Te13 / Pbcm (57) / materials id 505464](https://mdr.nims.go.jp/datasets/023dc4d8-4eec-44b7-b2cc-669fb2f191c0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c> 104</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 286.413400     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 Cs Te   1.0     7.2343203500000000   -0.0000000000000000    0.0000000000000000     0.0000000000000000   13.6196830700000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.6229822300000016 Cs Te   8  52Direct   0.3825806900000000  0.2500000000000000  0.0000000000000000   0.6174193100000001  0.7500000000000000  0.5000000000000000   0.6174193100000001  0.7500000000000000  0.0000000000000000   0.3825806900000000  0.2500000000000000  0.5000000000000000   0.1296752600000000  0.5252071300000001  0.7500000000000000   0.1296752600000000  0.9747928700000000  0.2500000000000000   0.8703247400000000  0.0252071300000000  0.7500000000000000   0.8703247400000000  0.4747928700000000  0.2500000000000000   0.7965925500000000  0.1007812200000000  0.9512255200000000   0.7965925500000000  0.3992187800000000  0.0487744800000000   0.2034074500000000  0.6007812200000000  0.5487744800000001   0.2034074500000000  0.8992187800000000  0.4512255200000000   0.2034074500000000  0.8992187800000000  0.0487744800000000   0.2034074500000000  0.6007812200000000  0.9512255200000000   0.7965925500000000  0.3992187800000000  0.4512255200000000   0.7965925500000000  0.1007812200000000  0.5487744800000001   0.5691746000000000  0.9608889100000000  0.8951733800000000   0.5691746000000000  0.5391110900000000  0.1048266200000000   0.4308254000000000  0.4608889100000000  0.6048266200000000   0.4308254000000000  0.0391110900000000  0.3951733800000000   0.4308254000000000  0.0391110900000000  0.1048266200000000   0.4308254000000000  0.4608889100000000  0.8951733800000000   0.5691746000000000  0.5391110900000000  0.3951733800000000   0.5691746000000000  0.9608889100000000  0.6048266200000000   0.1965307700000000  0.0249894100000000  0.9304181499999999   0.1965307700000000  0.4750105900000000  0.0695818500000000   0.8034692300000000  0.5249894100000000  0.5695818500000001   0.8034692300000000  0.9750105900000000  0.4304181500000000   0.8034692300000000  0.9750105900000000  0.0695818500000000   0.8034692300000000  0.5249894100000000  0.9304181499999999   0.1965307700000000  0.4750105900000000  0.4304181500000000   0.1965307700000000  0.0249894100000000  0.5695818500000001   0.2464440200000000  0.1691957100000000  0.8346122600000000   0.2464440200000000  0.3308042900000000  0.1653877400000000   0.7535559800000000  0.6691957100000000  0.6653877400000000   0.7535559800000000  0.8308042900000000  0.3346122600000000   0.7535559800000000  0.8308042900000000  0.1653877400000000   0.7535559800000000  0.6691957100000000  0.8346122600000000   0.2464440200000000  0.3308042900000000  0.3346122600000000   0.2464440200000000  0.1691957100000000  0.6653877400000000   0.0410356900000000  0.3299912800000000  0.8758956000000000   0.0410356900000000  0.1700087200000000  0.1241044000000000   0.9589643100000000  0.8299912800000000  0.6241044000000000   0.9589643100000000  0.6700087200000000  0.3758956000000000   0.9589643100000000  0.6700087200000000  0.1241044000000000   0.9589643100000000  0.8299912800000000  0.8758956000000000   0.0410356900000000  0.1700087200000000  0.3758956000000000   0.0410356900000000  0.3299912800000000  0.6241044000000000   0.6797863800000000  0.2594686900000000  0.8468909000000000   0.6797863800000000  0.2405313100000000  0.1531091000000000   0.3202136200000000  0.7594686900000001  0.6531091000000000   0.3202136200000000  0.7405313099999999  0.3468909000000000   0.3202136200000000  0.7405313099999999  0.1531091000000000   0.3202136200000000  0.7594686900000001  0.8468909000000000   0.6797863800000000  0.2405313100000000  0.3468909000000000   0.6797863800000000  0.2594686900000000  0.6531091000000000   0.5949229500000000  0.3828139500000000  0.7500000000000000   0.5949229500000000  0.1171860500000000  0.2500000000000000   0.4050770500000000  0.8828139500000000  0.7500000000000000   0.4050770500000000  0.6171860499999999  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 286.413400     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     1     1 0.000 0.000 0.000