# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/42332310-c007-465f-a4ec-b854af190c50/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 Ba3ScCO3F7 / Cmcm (63) / materials id 560519](https://mdr.nims.go.jp/datasets/9027efb1-8291-4b92-9f1a-40778b9d3ceb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  56</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 Ba Sc C O F   1.0    11.4671669299999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.4630471699999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9344273300000001 Ba Sc C O F  12   4   4  12  28Direct   0.7239912800000000  0.1209481400000000  0.7500000000000000   0.7239912800000000  0.8790518600000000  0.2500000000000000   0.2760087200000000  0.1209481400000000  0.7500000000000000   0.5000000000000000  0.5941639400000001  0.2500000000000000   0.5000000000000000  0.4058360600000000  0.7500000000000000   0.2760087200000000  0.8790518600000000  0.2500000000000000   0.2239912800000000  0.6209481400000000  0.7500000000000000   0.2239912800000000  0.3790518600000000  0.2500000000000000   0.7760087200000000  0.6209481400000000  0.7500000000000000   0.0000000000000000  0.0941639400000000  0.2500000000000000   0.0000000000000000  0.9058360599999999  0.7500000000000000   0.7760087200000000  0.3790518600000000  0.2500000000000000   0.5000000000000000  0.7683717700000000  0.7500000000000000   0.5000000000000000  0.2316282300000000  0.2500000000000000   0.0000000000000000  0.2683717700000000  0.7500000000000000   0.0000000000000000  0.7316282300000000  0.2500000000000000   0.5000000000000000  0.9622674900000000  0.7500000000000000   0.5000000000000000  0.0377325100000000  0.2500000000000000   0.0000000000000000  0.4622674900000000  0.7500000000000000   0.0000000000000000  0.5377325100000000  0.2500000000000000   0.5000000000000000  0.0568104600000000  0.7500000000000000   0.5967710900000001  0.0892452700000000  0.2500000000000000   0.5967710900000001  0.9107547300000000  0.7500000000000000   0.4032289100000000  0.9107547300000000  0.7500000000000000   0.5000000000000000  0.9431895400000000  0.2500000000000000   0.4032289100000000  0.0892452700000000  0.2500000000000000   0.0000000000000000  0.5568104600000000  0.7500000000000000   0.0967710900000000  0.5892452699999999  0.2500000000000000   0.0967710900000000  0.4107547300000000  0.7500000000000000   0.9032289099999999  0.4107547300000000  0.7500000000000000   0.0000000000000000  0.4431895400000000  0.2500000000000000   0.9032289099999999  0.5892452699999999  0.2500000000000000   0.1604298700000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.6139206500000001  0.7500000000000000   0.5000000000000000  0.3860793500000000  0.2500000000000000   0.8395701300000000  0.0000000000000000  0.5000000000000000   0.3786241800000000  0.7369323500000000  0.5037119700000000   0.3786241800000000  0.2630676500000000  0.4962880300000000   0.6213758200000000  0.7369323500000000  0.9962880300000000   0.6213758200000000  0.7369323500000000  0.5037119700000000   0.3786241800000000  0.7369323500000000  0.9962880300000000   0.6213758200000000  0.2630676500000000  0.0037119700000000   0.8395701300000000  0.0000000000000000  0.0000000000000000   0.1604298700000000  0.0000000000000000  0.0000000000000000   0.3786241800000000  0.2630676500000000  0.0037119700000000   0.6213758200000000  0.2630676500000000  0.4962880300000000   0.6604298700000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.1139206500000000  0.7500000000000000   0.0000000000000000  0.8860793500000000  0.2500000000000000   0.3395701300000000  0.5000000000000000  0.5000000000000000   0.8786241800000000  0.2369323500000000  0.5037119700000000   0.8786241800000000  0.7630676500000000  0.4962880300000000   0.1213758200000000  0.2369323500000000  0.9962880300000000   0.1213758200000000  0.2369323500000000  0.5037119700000000   0.8786241800000000  0.2369323500000000  0.9962880300000000   0.1213758200000000  0.7630676500000000  0.0037119700000000   0.3395701300000000  0.5000000000000000  0.0000000000000000   0.6604298700000000  0.5000000000000000  0.0000000000000000   0.8786241800000000  0.7630676500000000  0.0037119700000000   0.1213758200000000  0.7630676500000000  0.4962880300000000vasp-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     1     3 0.000 0.000 0.000