# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/71823d04-bb5d-4fc4-a8e7-3c1e51902e72/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 Ca4Si2O7F2 / P2_1/c (14) / materials id 560163](https://mdr.nims.go.jp/datasets/9c4d65ee-754b-42b4-9ff9-488cad76f937)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</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 Si O F   1.0     7.4971123600000000    0.0000000000000000    0.0076565600000000     0.0000000000000000   10.4949383800000007    0.0000000000000000    -3.6231621199999999    0.0000000000000000   10.2369839999999996 Ca Si O F  16   8  28   8Direct   0.8357603200000000  0.1325331500000000  0.4131933700000000   0.8357603200000000  0.3674668500000000  0.9131933700000000   0.5291125800000001  0.0972567100000000  0.7978304300000000   0.6703676300000000  0.6349296900000000  0.0759035500000000   0.3296323700000000  0.3650703100000000  0.9240964500000000   0.4708874200000000  0.5972567100000000  0.7021695700000000   0.0292289900000000  0.0851773600000000  0.8155275900000000   0.5291125800000001  0.4027432900000000  0.2978304300000000   0.4708874200000000  0.9027432900000000  0.2021695700000000   0.1642396800000000  0.8674668500000000  0.5868066300000000   0.9707710100000000  0.9148226400000000  0.1844724100000000   0.9707710100000000  0.5851773600000000  0.6844724099999999   0.3296323700000000  0.1349296900000000  0.4240964500000000   0.0292289900000000  0.4148226400000000  0.3155275900000000   0.1642396800000000  0.6325331500000000  0.0868066300000000   0.6703676300000000  0.8650703100000000  0.5759035500000000   0.7741148600000000  0.8065638100000000  0.8673963500000000   0.2258851400000000  0.3065638100000000  0.6326036500000001   0.3467610500000000  0.8089197200000000  0.8784267900000000   0.6532389500000000  0.1910802800000000  0.1215732100000000   0.6532389500000000  0.3089197200000000  0.6215732100000000   0.2258851400000000  0.1934361900000000  0.1326036500000000   0.7741148600000000  0.6934361900000000  0.3673963500000000   0.3467610500000000  0.6910802800000000  0.3784267900000000   0.3025513600000000  0.9572176700000000  0.8365784500000000   0.7809347200000000  0.9553574600000000  0.8295478199999999   0.2190652800000000  0.4553574600000000  0.6704521800000001   0.2289198200000000  0.2809853800000000  0.2574432600000000   0.2190344900000000  0.7196598200000000  0.7592879200000000   0.4359359600000000  0.2311786100000000  0.1200224900000000   0.6974486400000000  0.4572176700000000  0.6634215500000000   0.4359359600000000  0.2688213900000000  0.6200224900000000   0.7809655100000000  0.2803401800000000  0.2407120800000000   0.0864309500000000  0.2645810800000000  0.4891935700000000   0.0864309500000000  0.2354189200000000  0.9891935700000000   0.7710801800000000  0.7809853800000000  0.2425567400000000   0.7809655100000000  0.2196598200000000  0.7407120800000000   0.3605310700000000  0.7317436900000001  0.5260246900000001   0.7710801800000000  0.7190146200000000  0.7425567399999999   0.3605310700000000  0.7682563099999999  0.0260246900000000   0.2190344900000000  0.7803401800000000  0.2592879200000000   0.9135690500000000  0.7645810800000000  0.0108064300000000   0.6394689300000000  0.2682563100000000  0.4739753100000000   0.6974486400000000  0.0427823300000000  0.1634215500000000   0.2289198200000000  0.2190146200000000  0.7574432600000001   0.6394689300000000  0.2317436900000000  0.9739753100000000   0.5640640400000000  0.7311786100000000  0.3799775100000000   0.5640640400000000  0.7688213900000000  0.8799775100000000   0.7809347200000000  0.5446425400000000  0.3295478200000000   0.2190652800000000  0.0446425400000000  0.1704521800000000   0.3025513600000000  0.5427823300000000  0.3365784500000000   0.9135690500000000  0.7354189200000000  0.5108064299999999   0.0749824400000000  0.5004070000000000  0.8968752100000000   0.4274877000000000  0.9943164600000000  0.6001071400000000   0.5725123000000000  0.0056835400000000  0.3998928600000000   0.0749824400000000  0.9995930000000000  0.3968752100000000   0.5725123000000000  0.4943164600000000  0.8998928600000000   0.4274877000000000  0.5056835399999999  0.1001071400000000   0.9250175600000000  0.4995930000000000  0.1031247900000000   0.9250175600000000  0.0004070000000000  0.6031247900000001vasp-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     3     2     2 0.000 0.000 0.000