# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9e4ffb3a-8e31-4f91-8be5-d12b24de8977/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 Ca3Ta4(O6F)2 / P4_332 (212) / materials id 560378](https://mdr.nims.go.jp/datasets/72967a3a-5346-41a4-ac6f-e783b4dd554e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Ta O F   1.0    10.4251577100000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4251577100000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4251577100000006 Ca Ta O F  12  16  48   8Direct   0.3865967900000000  0.3750000000000000  0.6365967900000000   0.6365967900000000  0.3865967900000000  0.3750000000000000   0.6134032100000000  0.8750000000000000  0.8634032100000000   0.3750000000000000  0.6365967900000000  0.3865967900000000   0.8750000000000000  0.8634032100000000  0.6134032100000000   0.1250000000000000  0.3634032100000000  0.8865967900000000   0.8634032100000000  0.6134032100000000  0.8750000000000000   0.8865967900000000  0.1250000000000000  0.3634032100000000   0.6250000000000000  0.1365967900000000  0.1134032100000000   0.1365967900000000  0.1134032100000000  0.6250000000000000   0.1134032100000000  0.6250000000000000  0.1365967900000000   0.3634032100000000  0.8865967900000000  0.1250000000000000   0.8763408500000001  0.3736591500000000  0.6250000000000000   0.3736591500000000  0.6250000000000000  0.8763408500000001   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.1236591500000000  0.8736591499999999  0.8750000000000000   0.8736591499999999  0.8750000000000000  0.1236591500000000   0.8750000000000000  0.1236591500000000  0.8736591499999999   0.1250000000000000  0.6236591499999999  0.6263408500000001   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.1263408500000000  0.3750000000000000  0.3763408500000000   0.3763408500000000  0.1263408500000000  0.3750000000000000   0.6236591499999999  0.6263408500000001  0.1250000000000000   0.6263408500000001  0.1250000000000000  0.6236591499999999   0.3750000000000000  0.3763408500000000  0.1263408500000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.6250000000000000  0.8763408500000001  0.3736591500000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.2421135900000000  0.2597219500000000  0.0617992800000000   0.7578864100000000  0.7597219500000000  0.4382007200000000   0.3027506800000000  0.5016444000000000  0.0042052800000000   0.9902780500000000  0.0078864100000000  0.1882007200000000   0.7421135900000000  0.2402780500000000  0.9382007200000000   0.4957947200000000  0.6972493200000001  0.0016444000000000   0.4983556000000000  0.5042052800000000  0.1972493200000000   0.8117992800000000  0.4902780500000000  0.4921135900000000   0.5097219500000000  0.9921135900000000  0.6882007200000000   0.4902780500000000  0.4921135900000000  0.8117992800000000   0.2578864100000000  0.7402780500000000  0.5617992800000000   0.3117992800000000  0.0097219500000000  0.5078864100000000   0.6972493200000001  0.0016444000000000  0.4957947200000000   0.9921135900000000  0.6882007200000000  0.5097219500000000   0.0016444000000000  0.4957947200000000  0.6972493200000001   0.2402780500000000  0.9382007200000000  0.7421135900000000   0.8027506799999999  0.9983556000000000  0.9957947200000000   0.5042052800000000  0.1972493200000000  0.4983556000000000   0.2483556000000000  0.5527506799999999  0.7542052800000000   0.0042052800000000  0.3027506800000000  0.5016444000000000   0.1972493200000000  0.4983556000000000  0.5042052800000000   0.5016444000000000  0.0042052800000000  0.3027506800000000   0.2457947200000000  0.7483556000000000  0.9472493200000000   0.9382007200000000  0.7421135900000000  0.2402780500000000   0.4382007200000000  0.7578864100000000  0.7597219500000000   0.0527506800000000  0.7457947200000000  0.7516444000000000   0.7516444000000000  0.0527506800000000  0.7457947200000000   0.4921135900000000  0.8117992800000000  0.4902780500000000   0.7597219500000000  0.4382007200000000  0.7578864100000000   0.7402780500000000  0.5617992800000000  0.2578864100000000   0.9957947200000000  0.8027506799999999  0.9983556000000000   0.5527506799999999  0.7542052800000000  0.2483556000000000   0.6882007200000000  0.5097219500000000  0.9921135900000000   0.2542052800000000  0.2516444000000000  0.4472493200000000   0.1882007200000000  0.9902780500000000  0.0078864100000000   0.7542052800000000  0.2483556000000000  0.5527506799999999   0.0097219500000000  0.5078864100000000  0.3117992800000000   0.5617992800000000  0.2578864100000000  0.7402780500000000   0.5078864100000000  0.3117992800000000  0.0097219500000000   0.2597219500000000  0.0617992800000000  0.2421135900000000   0.2516444000000000  0.4472493200000000  0.2542052800000000   0.4472493200000000  0.2542052800000000  0.2516444000000000   0.7457947200000000  0.7516444000000000  0.0527506800000000   0.7483556000000000  0.9472493200000000  0.2457947200000000   0.9472493200000000  0.2457947200000000  0.7483556000000000   0.0617992800000000  0.2421135900000000  0.2597219500000000   0.0078864100000000  0.1882007200000000  0.9902780500000000   0.9983556000000000  0.9957947200000000  0.8027506799999999   0.9874482700000000  0.0125517300000000  0.5125517300000000   0.0125517300000000  0.5125517300000000  0.9874482700000000   0.2374482700000000  0.2625517300000000  0.7374482700000000   0.5125517300000000  0.9874482700000000  0.0125517300000000   0.7374482700000000  0.2374482700000000  0.2625517300000000   0.4874482700000000  0.4874482700000000  0.4874482700000000   0.2625517300000000  0.7374482700000000  0.2374482700000000   0.7625517300000000  0.7625517300000000  0.7625517300000000vasp-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