# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/463774ae-4669-4567-9e48-51460d6f6db9/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 Ca5Te3O14 / Cmce (64) / materials id 559210](https://mdr.nims.go.jp/datasets/4cf091a3-e5d2-4ebe-ac17-3f4eb65a0a5b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  12</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 Ca Te O   1.0    10.4370182099999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3976880600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4495471400000000 Ca Te O  20  12  56Direct   0.0000000000000000  0.7543572900000000  0.7738910300000000   0.7500000000000000  0.5180313900000000  0.7500000000000000   0.0000000000000000  0.2543572900000000  0.7261089700000001   0.7500000000000000  0.4819686100000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.5180313900000000  0.7500000000000000   0.2500000000000000  0.4819686100000000  0.2500000000000000   0.0000000000000000  0.7456427100000000  0.2738910300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.2456427100000000  0.2261089700000000   0.5000000000000000  0.2543572900000000  0.7738910300000000   0.2500000000000000  0.0180313900000000  0.7500000000000000   0.5000000000000000  0.7543572900000000  0.7261089700000001   0.2500000000000000  0.9819686100000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.0180313900000000  0.7500000000000000   0.7500000000000000  0.9819686100000000  0.2500000000000000   0.5000000000000000  0.2456427100000000  0.2738910300000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.7456427100000000  0.2261089700000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.4435117600000000  0.8290050400000000   0.1276122500000000  0.3798383200000000  0.0665486700000000   0.8582346199999999  0.3210101900000000  0.3697693400000000   0.8582346199999999  0.1789898100000000  0.8697693399999999   0.8356849000000000  0.6306763700000000  0.3870159200000000   0.8582346199999999  0.8210101900000000  0.1302306600000000   0.6276122500000000  0.3798383200000000  0.4334513300000000   0.6276122500000000  0.6201616800000000  0.5665486700000000   0.1417653800000000  0.6789898100000000  0.6302306600000001   0.3356849000000000  0.6306763700000000  0.1129840800000000   0.8723877500000000  0.3798383200000000  0.0665486700000000   0.1276122500000000  0.6201616800000000  0.9334513300000000   0.6643151000000000  0.6306763700000000  0.1129840800000000   0.3723877500000000  0.3798383200000000  0.4334513300000000   0.1417653800000000  0.3210101900000000  0.3697693400000000   0.0000000000000000  0.0564882400000000  0.3290050400000000   0.0000000000000000  0.9435117600000000  0.6709949600000000   0.1643151000000000  0.6306763700000000  0.3870159200000000   0.3356849000000000  0.3693236300000000  0.8870159200000000   0.6643151000000000  0.3693236300000000  0.8870159200000000   0.8582346199999999  0.6789898100000000  0.6302306600000001   0.1643151000000000  0.3693236300000000  0.6129840799999999   0.3723877500000000  0.6201616800000000  0.5665486700000000   0.8723877500000000  0.6201616800000000  0.9334513300000000   0.1417653800000000  0.8210101900000000  0.1302306600000000   0.8356849000000000  0.3693236300000000  0.6129840799999999   0.1417653800000000  0.1789898100000000  0.8697693399999999   0.0000000000000000  0.5564882400000000  0.1709949600000000   0.5000000000000000  0.9435117600000000  0.8290050400000000   0.6276122500000000  0.8798383200000000  0.0665486700000000   0.3582346200000000  0.8210101900000000  0.3697693400000000   0.3582346200000000  0.6789898100000000  0.8697693399999999   0.3356849000000000  0.1306763700000000  0.3870159200000000   0.3582346200000000  0.3210101900000000  0.1302306600000000   0.1276122500000000  0.8798383200000000  0.4334513300000000   0.1276122500000000  0.1201616800000000  0.5665486700000000   0.6417653800000001  0.1789898100000000  0.6302306600000001   0.8356849000000000  0.1306763700000000  0.1129840800000000   0.3723877500000000  0.8798383200000000  0.0665486700000000   0.6276122500000000  0.1201616800000000  0.9334513300000000   0.1643151000000000  0.1306763700000000  0.1129840800000000   0.8723877500000000  0.8798383200000000  0.4334513300000000   0.6417653800000001  0.8210101900000000  0.3697693400000000   0.5000000000000000  0.5564882400000000  0.3290050400000000   0.5000000000000000  0.4435117600000000  0.6709949600000000   0.6643151000000000  0.1306763700000000  0.3870159200000000   0.8356849000000000  0.8693236300000000  0.8870159200000000   0.1643151000000000  0.8693236300000000  0.8870159200000000   0.3582346200000000  0.1789898100000000  0.6302306600000001   0.6643151000000000  0.8693236300000000  0.6129840799999999   0.8723877500000000  0.1201616800000000  0.5665486700000000   0.3723877500000000  0.1201616800000000  0.9334513300000000   0.6417653800000001  0.3210101900000000  0.1302306600000000   0.3356849000000000  0.8693236300000000  0.6129840799999999   0.6417653800000001  0.6789898100000000  0.8697693399999999   0.5000000000000000  0.0564882400000000  0.1709949600000000vasp-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     2     2     2 0.000 0.000 0.000