# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c328d477-4e35-405e-8a9d-ea39849ee566/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 Na2Sr7Al6F34 / C2/m (12) / materials id 555865](https://mdr.nims.go.jp/datasets/2bd4d8ef-5dd3-4842-a109-e4011cbb32bf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  14</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  68</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 Na Sr Al F   1.0    16.0310847299999999    0.0000000000000000    0.0081504800000000     0.0000000000000000   10.8220650099999993    0.0000000000000000    -1.4255765800000000    0.0000000000000000    7.1056083499999998 Na Sr Al F   4  14  12  68Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.6459632500000000  0.8021390500000000  0.3019668000000000   0.2603442600000000  0.0000000000000000  0.1224779100000000   0.7396557400000000  0.0000000000000000  0.8775220900000000   0.3540367500000000  0.8021390500000000  0.6980332000000000   0.6459632500000000  0.1978609500000000  0.3019668000000000   0.3540367500000000  0.1978609500000000  0.6980332000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1459632500000000  0.3021390500000000  0.3019668000000000   0.7603442600000000  0.5000000000000000  0.1224779100000000   0.2396557400000000  0.5000000000000000  0.8775220900000000   0.8540367500000000  0.3021390500000000  0.6980332000000000   0.1459632500000000  0.6978609499999999  0.3019668000000000   0.8540367500000000  0.6978609499999999  0.6980332000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6102031400000000  0.2568506200000000  0.7988596500000000   0.8316108300000000  0.0000000000000000  0.4567221500000000   0.3897968600000000  0.7431493800000000  0.2011403500000000   0.6102031400000000  0.7431493800000000  0.7988596500000000   0.1683891700000000  0.0000000000000000  0.5432778500000000   0.3897968600000000  0.2568506200000000  0.2011403500000000   0.1102031400000000  0.7568506200000000  0.7988596500000000   0.3316108300000000  0.5000000000000000  0.4567221500000000   0.8897968600000000  0.2431493800000000  0.2011403500000000   0.1102031400000000  0.2431493800000000  0.7988596500000000   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0.6315962900000001  0.9949913000000000   0.3693808800000000  0.3684037100000000  0.0050087000000000   0.7229950199999999  0.7594070800000000  0.8124397600000000   0.6049204000000000  0.3827263000000000  0.6273324600000000   0.7683082999999999  0.1175094300000000  0.5431233200000001   0.5951855699999999  0.1483160500000000  0.6077035500000000   0.5008456700000000  0.7220436100000001  0.2031869600000000   0.8983695600000000  0.0000000000000000  0.6868752900000000   0.2770049800000000  0.7594070800000000  0.1875602400000000   0.1016304400000000  0.0000000000000000  0.3131247100000000   0.4048144300000000  0.8516839500000000  0.3922964500000000   0.6306191200000000  0.3684037100000000  0.9949913000000000   0.2316917000000000  0.1175094300000000  0.4568766800000000   0.2770049800000000  0.2405929200000000  0.1875602400000000   0.3830476300000000  0.1290273800000000  0.0347215200000000   0.6169523700000000  0.8709726200000000  0.9652784800000000   0.4991543300000000  0.2779563900000000  0.7968130400000000   0.5951855699999999  0.8516839500000000  0.6077035500000000   0.5778913400000000  0.0000000000000000  0.2810185700000000   0.4221086600000000  0.0000000000000000  0.7189814299999999   0.9991543300000000  0.2220436100000000  0.7968130400000000   0.8950796000000000  0.1172737000000000  0.3726675400000000   0.0008456700000000  0.7779563899999999  0.2031869600000000   0.7316917000000001  0.3824905700000000  0.4568766800000000   0.2229950200000000  0.7405929200000000  0.8124397600000000   0.2683083000000000  0.3824905700000000  0.5431233200000001   0.7457881900000001  0.5000000000000000  0.7649077600000000   0.2542118100000000  0.5000000000000000  0.2350922400000000   0.1169523700000000  0.6290273800000000  0.9652784800000000   0.9048144300000001  0.6483160500000000  0.3922964500000000   0.8950796000000000  0.8827263000000000  0.3726675400000000   0.8693808800000000  0.1315962900000000  0.0050087000000000   0.1049204000000000  0.1172737000000000  0.6273324600000000   0.8830476300000000  0.3709726200000000  0.0347215200000000   0.1306191200000000  0.1315962900000000  0.9949913000000000   0.8693808800000000  0.8684037099999999  0.0050087000000000   0.2229950200000000  0.2594070800000000  0.8124397600000000   0.1049204000000000  0.8827263000000000  0.6273324600000000   0.2683083000000000  0.6175094300000000  0.5431233200000001   0.0951855700000000  0.6483160500000000  0.6077035500000000   0.0008456700000000  0.2220436100000000  0.2031869600000000   0.3983695600000000  0.5000000000000000  0.6868752900000000   0.7770049800000001  0.2594070800000000  0.1875602400000000   0.6016304400000000  0.5000000000000000  0.3131247100000000   0.9048144300000001  0.3516839500000000  0.3922964500000000   0.1306191200000000  0.8684037099999999  0.9949913000000000   0.7316917000000001  0.6175094300000000  0.4568766800000000   0.7770049800000001  0.7405929200000000  0.1875602400000000   0.8830476300000000  0.6290273800000000  0.0347215200000000   0.1169523700000000  0.3709726200000000  0.9652784800000000   0.9991543300000000  0.7779563899999999  0.7968130400000000   0.0951855700000000  0.3516839500000000  0.6077035500000000   0.0778913400000000  0.5000000000000000  0.2810185700000000   0.9221086600000000  0.5000000000000000  0.7189814299999999vasp-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     1     2     3 0.000 0.000 0.000