# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5a4b5098-fbf9-4392-9f6a-413d59479df8/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 La3Si2ClO8 / C2/c (15) / materials id 558985](https://mdr.nims.go.jp/datasets/0e8f7c27-43ff-4219-8df9-80acf8f6ae55)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 La Si Cl O   1.0    14.3631505599999993    0.0000000000000000   -0.0250531600000000     0.0000000000000000    6.4856585000000004    0.0000000000000000    -1.2568921200000001    0.0000000000000000    8.7326765700000006 La Si Cl O  12   8   4  32Direct   0.0000000000000000  0.0709041000000000  0.7500000000000000   0.1849370400000000  0.3949674400000000  0.1706155700000000   0.3150629600000000  0.8949674400000001  0.3293844300000000   0.3150629600000000  0.1050325600000000  0.8293844300000000   0.1849370400000000  0.6050325599999999  0.6706155700000000   0.0000000000000000  0.9290959000000000  0.2500000000000000   0.5000000000000000  0.5709041000000000  0.7500000000000000   0.6849370400000000  0.8949674400000001  0.1706155700000000   0.8150629600000000  0.3949674400000000  0.3293844300000000   0.8150629600000000  0.6050325599999999  0.8293844300000000   0.6849370400000000  0.1050325600000000  0.6706155700000000   0.5000000000000000  0.4290959000000000  0.2500000000000000   0.3418211900000000  0.5554228800000001  0.9734456300000000   0.1581788100000000  0.9445771200000000  0.0265543700000000   0.1581788100000000  0.0554228800000000  0.5265543699999999   0.3418211900000000  0.4445771200000000  0.4734456300000000   0.8418211900000000  0.0554228800000000  0.9734456300000000   0.6581788100000000  0.4445771200000000  0.0265543700000000   0.6581788100000000  0.5554228800000001  0.5265543699999999   0.8418211900000000  0.9445771200000000  0.4734456300000000   0.0000000000000000  0.5252559400000000  0.7500000000000000   0.0000000000000000  0.4747440600000000  0.2500000000000000   0.5000000000000000  0.0252559400000000  0.7500000000000000   0.5000000000000000  0.9747440600000000  0.2500000000000000   0.3552556500000000  0.2622781900000000  0.3520098300000000   0.4225669200000000  0.6237506300000000  0.4668764200000000   0.2606450800000000  0.9423455600000000  0.5815882400000000   0.2606450800000000  0.0576544400000000  0.0815882400000000   0.0774330800000000  0.1237506300000000  0.0331235800000000   0.3552556500000000  0.7377218100000000  0.8520098300000000   0.1447443500000000  0.2377218100000000  0.6479901699999999   0.1541851600000000  0.1160704200000000  0.3464090400000000   0.3458148400000000  0.3839295800000000  0.6535909600000001   0.1541851600000000  0.8839295800000000  0.8464090399999999   0.2393549200000000  0.4423455600000000  0.9184117600000000   0.0774330800000000  0.8762493700000000  0.5331235800000000   0.2393549200000000  0.5576544400000000  0.4184117600000000   0.4225669200000000  0.3762493700000000  0.9668764200000000   0.1447443500000000  0.7622781900000000  0.1479901700000000   0.3458148400000000  0.6160704200000000  0.1535909600000000   0.8552556500000000  0.7622781900000000  0.3520098300000000   0.9225669200000000  0.1237506300000000  0.4668764200000000   0.7606450800000000  0.4423455600000000  0.5815882400000000   0.7606450800000000  0.5576544400000000  0.0815882400000000   0.5774330800000000  0.6237506300000000  0.0331235800000000   0.8552556500000000  0.2377218100000000  0.8520098300000000   0.6447443500000001  0.7377218100000000  0.6479901699999999   0.6541851599999999  0.6160704200000000  0.3464090400000000   0.8458148400000001  0.8839295800000000  0.6535909600000001   0.6541851599999999  0.3839295800000000  0.8464090399999999   0.7393549200000000  0.9423455600000000  0.9184117600000000   0.5774330800000000  0.3762493700000000  0.5331235800000000   0.7393549200000000  0.0576544400000000  0.4184117600000000   0.9225669200000000  0.8762493700000000  0.9668764200000000   0.6447443500000001  0.2622781900000000  0.1479901700000000   0.8458148400000001  0.1160704200000000  0.1535909600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     1     3     2 0.000 0.000 0.000