# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bcbf0557-e9c4-4dcb-8aa8-68c3303bf8a7/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 BaLa2Te5O14 / C2/c (15) / materials id 559703](https://mdr.nims.go.jp/datasets/25860441-aa7c-4444-bf6e-942f8d265ef6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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>  20</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  56</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 Ba La Te O   1.0    18.8900480000000002    0.0000000000000000   -0.1302616400000000     0.0000000000000000    5.9945191099999997    0.0000000000000000    -4.0746588199999998    0.0000000000000000   12.5290348300000005 Ba La Te O   4   8  20  56Direct   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.3243545200000000  0.7764641999999999  0.3314310300000000   0.1756454800000000  0.7235358000000001  0.6685689699999999   0.1756454800000000  0.2764642000000000  0.1685689700000000   0.3243545200000000  0.2235358000000000  0.8314310300000000   0.8243545200000000  0.2764642000000000  0.3314310300000000   0.6756454800000000  0.2235358000000000  0.6685689699999999   0.6756454800000000  0.7764641999999999  0.1685689700000000   0.8243545200000000  0.7235358000000001  0.8314310300000000   0.0510636800000000  0.2485224800000000  0.5292894100000001   0.3605993900000000  0.7570697300000000  0.6662637499999999   0.1394006100000000  0.2570697300000000  0.8337362500000001   0.4489363200000000  0.2514775200000000  0.4707105900000000   0.4489363200000000  0.7485224800000000  0.9707105900000000   0.0510636800000000  0.7514775200000000  0.0292894100000000   0.0000000000000000  0.2067401900000000  0.2500000000000000   0.0000000000000000  0.7932598100000000  0.7500000000000000   0.3605993900000000  0.2429302700000000  0.1662637500000000   0.1394006100000000  0.7429302700000000  0.3337362500000000   0.5510636799999999  0.7485224800000000  0.5292894100000001   0.8605993900000000  0.2570697300000000  0.6662637499999999   0.6394006100000000  0.7570697300000000  0.8337362500000001   0.9489363200000001  0.7514775200000000  0.4707105900000000   0.9489363200000001  0.2485224800000000  0.9707105900000000   0.5510636799999999  0.2514775200000000  0.0292894100000000   0.5000000000000000  0.7067401900000000  0.2500000000000000   0.5000000000000000  0.2932598100000000  0.7500000000000000   0.8605993900000000  0.7429302700000000  0.1662637500000000   0.6394006100000000  0.2429302700000000  0.3337362500000000   0.0603335100000000  0.9581238800000000  0.5892987900000000   0.0600847100000000  0.4108353200000000  0.2060092700000000   0.2984501900000000  0.4864010400000000  0.1803494000000000   0.4399152900000000  0.0891646800000000  0.7939907300000000   0.2130771400000000  0.4710692700000000  0.8285440800000000   0.0600847100000000  0.5891646800000000  0.7060092700000000   0.0839366600000000  0.7876547000000000  0.9060186200000000   0.1487548200000000  0.3284409200000000  0.6145671500000001   0.0839366600000000  0.2123453000000000  0.4060186200000000   0.2015498100000000  0.0135989600000000  0.8196506000000000   0.3512451800000000  0.8284409200000000  0.8854328499999999   0.3364427900000000  0.2293584400000000  0.0167129300000000   0.2869228600000000  0.0289307300000000  0.1714559200000000   0.2015498100000000  0.9864010400000000  0.3196506000000000   0.4160633400000000  0.2876547000000000  0.5939813800000000   0.2984501900000000  0.5135989599999999  0.6803494000000000   0.4396664900000000  0.5418761200000000  0.4107012100000000   0.4160633400000000  0.7123453000000000  0.0939813800000000   0.2130771400000000  0.5289307300000000  0.3285440800000000   0.0603335100000000  0.0418761200000000  0.0892987900000000   0.4396664900000000  0.4581238800000000  0.9107012100000000   0.4399152900000000  0.9108353200000000  0.2939907300000000   0.1635572100000000  0.2706415600000000  0.9832870700000000   0.2869228600000000  0.9710692700000000  0.6714559200000000   0.1487548200000000  0.6715590800000000  0.1145671500000000   0.3512451800000000  0.1715590800000000  0.3854328500000000   0.3364427900000000  0.7706415600000001  0.5167129300000000   0.1635572100000000  0.7293584399999999  0.4832870700000000   0.5603335100000000  0.4581238800000000  0.5892987900000000   0.5600847099999999  0.9108353200000000  0.2060092700000000   0.7984501900000001  0.9864010400000000  0.1803494000000000   0.9399152900000000  0.5891646800000000  0.7939907300000000   0.7130771400000000  0.9710692700000000  0.8285440800000000   0.5600847099999999  0.0891646800000000  0.7060092700000000   0.5839366600000000  0.2876547000000000  0.9060186200000000   0.6487548200000000  0.8284409200000000  0.6145671500000001   0.5839366600000000  0.7123453000000000  0.4060186200000000   0.7015498099999999  0.5135989599999999  0.8196506000000000   0.8512451800000000  0.3284409200000000  0.8854328499999999   0.8364427900000000  0.7293584399999999  0.0167129300000000   0.7869228600000000  0.5289307300000000  0.1714559200000000   0.7015498099999999  0.4864010400000000  0.3196506000000000   0.9160633400000000  0.7876547000000000  0.5939813800000000   0.7984501900000001  0.0135989600000000  0.6803494000000000   0.9396664900000000  0.0418761200000000  0.4107012100000000   0.9160633400000000  0.2123453000000000  0.0939813800000000   0.7130771400000000  0.0289307300000000  0.3285440800000000   0.5603335100000000  0.5418761200000000  0.0892987900000000   0.9396664900000000  0.9581238800000000  0.9107012100000000   0.9399152900000000  0.4108353200000000  0.2939907300000000   0.6635572100000000  0.7706415600000001  0.9832870700000000   0.7869228600000000  0.4710692700000000  0.6714559200000000   0.6487548200000000  0.1715590800000000  0.1145671500000000   0.8512451800000000  0.6715590800000000  0.3854328500000000   0.8364427900000000  0.2706415600000000  0.5167129300000000   0.6635572100000000  0.2293584400000000  0.4832870700000000vasp-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