# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/57d97098-519a-4365-ad26-313b68274a24/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 Li3BiS3 / R-3 (148) / materials id 753720](https://mdr.nims.go.jp/datasets/56a1a1dd-4be2-4f5b-a1f4-26f2f0eef92a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</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>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  18</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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 Bi S   1.0     7.0462848500000002   -0.0000000100000000    0.0000000000000000    -3.5231424200000001    6.1022616899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.4979677799999997 Li Bi S  18   6  18Direct   0.6267429099999999  0.6553933599999999  0.2867864600000000   0.6380162100000000  0.9600762400000000  0.0465468700000000   0.3446066400000000  0.9713495500000000  0.2867864600000000   0.3220600300000000  0.3619837900000000  0.0465468700000000   0.0286504500000000  0.3732570900000000  0.2867864600000000   0.0399237600000000  0.6779399699999999  0.0465468700000000   0.2934095800000000  0.9887267000000000  0.6201197899999999   0.3046828800000000  0.2934095800000000  0.3798802100000000   0.0112733000000000  0.3046828800000000  0.6201197899999999   0.9887267000000000  0.6953171200000000  0.3798802100000000   0.6953171200000000  0.7065904199999999  0.6201197899999999   0.7065904199999999  0.0112733000000000  0.3798802100000000   0.9600762400000000  0.3220600300000000  0.9534531300000000   0.9713495500000000  0.6267429099999999  0.7132135399999999   0.6779399699999999  0.6380162100000000  0.9534531300000000   0.6553933599999999  0.0286504500000000  0.7132135399999999   0.3619837900000000  0.0399237600000000  0.9534531300000000   0.3732570900000000  0.3446066400000000  0.7132135399999999   0.6666666700000000  0.3333333300000000  0.1648900200000000   0.0000000000000000  0.0000000000000000  0.1684433100000000   0.3333333300000000  0.6666666700000000  0.4982233500000000   0.6666666700000000  0.3333333300000000  0.5017766500000000   0.0000000000000000  0.0000000000000000  0.8315566900000000   0.3333333300000000  0.6666666700000000  0.8351099800000000   0.7018055599999999  0.0268294800000000  0.2536083300000000   0.6934961500000000  0.6583572500000000  0.0797250000000000   0.3250239200000000  0.2981944400000000  0.2536083300000000   0.3416427500000000  0.0351389000000000  0.0797250000000000   0.9731705200000000  0.6749760800000000  0.2536083300000000   0.9648611000000000  0.3065038500000000  0.0797250000000000   0.3684722300000000  0.3601628200000000  0.5869416599999999   0.3601628200000000  0.9916905900000000  0.4130583400000000   0.9916905900000000  0.6315277699999999  0.5869416599999999   0.0083094100000000  0.3684722300000000  0.4130583400000000   0.6398371800000000  0.0083094100000000  0.5869416599999999   0.6315277699999999  0.6398371800000000  0.4130583400000000   0.0351389000000000  0.6934961500000000  0.9202750000000000   0.0268294800000000  0.3250239200000000  0.7463916700000000   0.6583572500000000  0.9648611000000000  0.9202750000000000   0.6749760800000000  0.7018055599999999  0.7463916700000000   0.3065038500000000  0.3416427500000000  0.9202750000000000   0.2981944400000000  0.9731705200000000  0.7463916700000000vasp-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     3     3     1 0.000 0.000 0.000