# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4f27f761-0729-4ab9-ab9a-0327cf0a596c/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 Ca3Nb4(O6F)2 / P4_332 (212) / materials id 554801](https://mdr.nims.go.jp/datasets/96059c7a-84b5-42c0-b491-e1a1e0356c8c)

## 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>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </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 Nb O F   1.0    10.4805998200000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4805998200000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4805998200000001 Ca Nb O F  12  16  48   8Direct   0.8750000000000000  0.8641957200000000  0.6141957200000000   0.8858042800000000  0.1250000000000000  0.3641957200000000   0.6358042800000000  0.3858042800000000  0.3750000000000000   0.8641957200000000  0.6141957200000000  0.8750000000000000   0.3750000000000000  0.6358042800000000  0.3858042800000000   0.1250000000000000  0.3641957200000000  0.8858042800000000   0.3641957200000000  0.8858042800000000  0.1250000000000000   0.6250000000000000  0.1358042800000000  0.1141957200000000   0.1141957200000000  0.6250000000000000  0.1358042800000000   0.6141957200000000  0.8750000000000000  0.8641957200000000   0.1358042800000000  0.1141957200000000  0.6250000000000000   0.3858042800000000  0.3750000000000000  0.6358042800000000   0.8750000000000000  0.1234913500000000  0.8734913500000000   0.8734913500000000  0.8750000000000000  0.1234913500000000   0.3734913500000000  0.6250000000000000  0.8765086500000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.6265086500000000  0.1250000000000000  0.6234913500000000   0.3750000000000000  0.3765086500000000  0.1265086500000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.1265086500000000  0.3750000000000000  0.3765086500000000   0.1234913500000000  0.8734913500000000  0.8750000000000000   0.1250000000000000  0.6234913500000000  0.6265086500000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.6234913500000000  0.6265086500000000  0.1250000000000000   0.3765086500000000  0.1265086500000000  0.3750000000000000   0.8765086500000000  0.3734913500000000  0.6250000000000000   0.6250000000000000  0.8765086500000000  0.3734913500000000   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.0020370000000000  0.4949104000000000  0.6984551800000001   0.3116700600000000  0.0106547400000000  0.5086030100000001   0.4913969900000000  0.8116700600000000  0.4893452600000000   0.2520370000000000  0.4484551800000000  0.2550896000000000   0.0616700600000000  0.2413969900000000  0.2606547400000000   0.9893452600000000  0.0086030100000000  0.1883299400000000   0.0515448200000000  0.7449104000000000  0.7520370000000001   0.7393452600000000  0.5616700600000000  0.2586030100000000   0.9913969900000000  0.6883299400000000  0.5106547400000000   0.7413969899999999  0.2393452600000000  0.9383299400000000   0.4949104000000000  0.6984551800000001  0.0020370000000000   0.0050896000000000  0.3015448200000000  0.5020370000000001   0.5020370000000001  0.0050896000000000  0.3015448200000000   0.6883299400000000  0.5106547400000000  0.9913969900000000   0.9949104000000000  0.8015448199999999  0.9979630000000000   0.4979630000000000  0.5050896000000000  0.1984551800000000   0.8015448199999999  0.9979630000000000  0.9949104000000000   0.2413969900000000  0.2606547400000000  0.0616700600000000   0.7586030100000000  0.7606547400000000  0.4383299400000000   0.3015448200000000  0.5020370000000001  0.0050896000000000   0.2550896000000000  0.2520370000000000  0.4484551800000000   0.9383299400000000  0.7413969899999999  0.2393452600000000   0.2479630000000000  0.5515448199999999  0.7550896000000000   0.5050896000000000  0.1984551800000000  0.4979630000000000   0.4383299400000000  0.7586030100000000  0.7606547400000000   0.6984551800000001  0.0020370000000000  0.4949104000000000   0.9979630000000000  0.9949104000000000  0.8015448199999999   0.2393452600000000  0.9383299400000000  0.7413969899999999   0.2449104000000000  0.7479629999999999  0.9484551800000000   0.7449104000000000  0.7520370000000001  0.0515448200000000   0.1984551800000000  0.4979630000000000  0.5050896000000000   0.1883299400000000  0.9893452600000000  0.0086030100000000   0.5616700600000000  0.2586030100000000  0.7393452600000000   0.2586030100000000  0.7393452600000000  0.5616700600000000   0.4893452600000000  0.4913969900000000  0.8116700600000000   0.7520370000000001  0.0515448200000000  0.7449104000000000   0.4484551800000000  0.2550896000000000  0.2520370000000000   0.7606547400000000  0.4383299400000000  0.7586030100000000   0.7550896000000000  0.2479630000000000  0.5515448199999999   0.0106547400000000  0.5086030100000001  0.3116700600000000   0.5515448199999999  0.7550896000000000  0.2479630000000000   0.9484551800000000  0.2449104000000000  0.7479629999999999   0.2606547400000000  0.0616700600000000  0.2413969900000000   0.7479629999999999  0.9484551800000000  0.2449104000000000   0.5106547400000000  0.9913969900000000  0.6883299400000000   0.5086030100000001  0.3116700600000000  0.0106547400000000   0.8116700600000000  0.4893452600000000  0.4913969900000000   0.0086030100000000  0.1883299400000000  0.9893452600000000   0.5131876100000000  0.9868123900000000  0.0131876100000000   0.0131876100000000  0.5131876100000000  0.9868123900000000   0.4868123900000000  0.4868123900000000  0.4868123900000000   0.2631876100000000  0.7368123900000000  0.2368123900000000   0.7368123900000000  0.2368123900000000  0.2631876100000000   0.9868123900000000  0.0131876100000000  0.5131876100000000   0.2368123900000000  0.2631876100000000  0.7368123900000000   0.7631876100000000  0.7631876100000000  0.7631876100000000vasp-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