# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8c59d737-b9ca-4658-9f6f-c5e07da2ae5f/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 Sr3La2Cl12 / C2/c (15) / materials id 768615](https://mdr.nims.go.jp/datasets/86ddcbf5-6f71-498d-a543-4d7c266eaa44)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     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>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Cl   1.0     9.7429636500000001    0.0000000000000000   -0.0188214800000000     0.0000000000000000   13.8725366200000000    0.0000000000000000    -4.8429564999999997    0.0000000000000000   14.5094810299999999 Sr La Cl  12   8  48Direct   0.8349797800000001  0.6250089999999999  0.9200042900000001   0.8349797800000001  0.3749910000000000  0.4200042900000000   0.0000000000000000  0.8750412100000000  0.7500000000000000   0.5000000000000000  0.6249587900000000  0.2500000000000000   0.6650202199999999  0.1250090000000000  0.5799957099999999   0.6650202199999999  0.8749910000000000  0.0799957100000000   0.3349797800000000  0.1250090000000000  0.9200042900000001   0.3349797800000000  0.8749910000000000  0.4200042900000000   0.5000000000000000  0.3750412100000000  0.7500000000000000   0.0000000000000000  0.1249587900000000  0.2500000000000000   0.1650202200000000  0.6250089999999999  0.5799957099999999   0.1650202200000000  0.3749910000000000  0.0799957100000000   0.6715465800000000  0.6250074100000000  0.5930546400000001   0.6715465800000000  0.3749925900000000  0.0930546400000000   0.8284534200000000  0.1250074100000000  0.9069453600000000   0.8284534200000000  0.8749925900000000  0.4069453600000000   0.1715465800000000  0.1250074100000000  0.5930546400000001   0.1715465800000000  0.8749925900000000  0.0930546400000000   0.3284534200000000  0.6250074100000000  0.9069453600000000   0.3284534200000000  0.3749925900000000  0.4069453600000000   0.7640887600000000  0.7441301800000000  0.7500554900000000   0.7360357200000001  0.5058589400000000  0.7500526100000000   0.0947484100000000  0.7545087699999999  0.9216341900000000   0.4227893900000000  0.7378130100000000  0.5778647000000000   0.5768967400000000  0.4955475000000000  0.9216339099999999   0.9051018200000001  0.5122320499999999  0.5778351400000000   0.2640887600000000  0.7558698200000000  0.2500554900000000   0.5948981799999999  0.0122320500000000  0.9221648600000000   0.9231032600000000  0.9955475000000000  0.5783660900000001   0.5772106100000001  0.7378130100000000  0.9221353000000000   0.9052515900000000  0.7545087699999999  0.5783658100000000   0.7360357200000001  0.4941410600000000  0.2500526100000000   0.7639642799999999  0.0058589400000000  0.7499473900000000   0.5947484100000000  0.7454912300000001  0.4216341900000000   0.9227893900000000  0.7621869900000000  0.0778647000000000   0.5768967400000000  0.5044525000000000  0.4216339100000000   0.9051018200000001  0.4877679500000000  0.0778351400000000   0.2359112400000000  0.7441301800000000  0.7499445100000000   0.5948981799999999  0.9877679500000000  0.4221648600000000   0.9231032600000000  0.0044525000000000  0.0783660900000000   0.0772106100000000  0.7621869900000000  0.4221353000000000   0.4052515900000000  0.7454912300000001  0.0783658100000000   0.7639642799999999  0.9941410600000000  0.2499473900000000   0.7359112400000001  0.7558698200000000  0.2499445100000000   0.2640887600000000  0.2441301800000000  0.7500554900000000   0.2360357200000000  0.0058589400000000  0.7500526100000000   0.5947484100000000  0.2545087700000000  0.9216341900000000   0.9227893900000000  0.2378130100000000  0.5778647000000000   0.0768967400000000  0.9955475000000000  0.9216339099999999   0.4051018200000000  0.0122320500000000  0.5778351400000000   0.7640887600000000  0.2558698200000000  0.2500554900000000   0.0948981800000000  0.5122320499999999  0.9221648600000000   0.4231032600000000  0.4955475000000000  0.5783660900000001   0.0772106100000000  0.2378130100000000  0.9221353000000000   0.4052515900000000  0.2545087700000000  0.5783658100000000   0.2360357200000000  0.9941410600000000  0.2500526100000000   0.2639642800000000  0.5058589400000000  0.7499473900000000   0.0947484100000000  0.2454912300000000  0.4216341900000000   0.4227893900000000  0.2621869900000000  0.0778647000000000   0.0768967400000000  0.0044525000000000  0.4216339100000000   0.4051018200000000  0.9877679500000000  0.0778351400000000   0.7359112400000001  0.2441301800000000  0.7499445100000000   0.0948981800000000  0.4877679500000000  0.4221648600000000   0.4231032600000000  0.5044525000000000  0.0783660900000000   0.5772106100000001  0.2621869900000000  0.4221353000000000   0.9052515900000000  0.2454912300000000  0.0783658100000000   0.2639642800000000  0.4941410600000000  0.2499473900000000   0.2359112400000000  0.2558698200000000  0.2499445100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     1     1 0.000 0.000 0.000