# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e8fa09ec-ff49-400f-90fa-655ded24837d/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 Sr2LiTaN3F / Pbca (61) / materials id 979340](https://mdr.nims.go.jp/datasets/17c772e4-08ef-44d4-9763-893da9d82793)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 = 648.744200     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 Sr Li Ta N F   1.0     5.5569043499999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.7955127700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7325657499999991 Sr Li Ta N F  16   8   8  24   8Direct   0.7824634300000000  0.7152493200000001  0.8693908600000000   0.2175365700000000  0.2152493200000000  0.6306091400000000   0.7175365700000000  0.2847506800000000  0.3693908600000000   0.2824634300000000  0.7847506800000000  0.1306091400000000   0.2175365700000000  0.2847506800000000  0.1306091400000000   0.7824634300000000  0.7847506800000000  0.3693908600000000   0.2824634300000000  0.7152493200000001  0.6306091400000000   0.7175365700000000  0.2152493200000000  0.8693908600000000   0.7071816300000000  0.4147967500000000  0.0507363000000000   0.2928183700000000  0.9147967500000000  0.4492637000000000   0.7928183700000000  0.5852032500000000  0.5507363000000001   0.2071816300000000  0.0852032500000000  0.9492637000000000   0.2928183700000000  0.5852032500000000  0.9492637000000000   0.7071816300000000  0.0852032500000000  0.5507363000000001   0.2071816300000000  0.4147967500000000  0.4492637000000000   0.7928183700000000  0.9147967500000000  0.0507363000000000   0.2095482900000000  0.4787761600000000  0.1660539700000000   0.7904517100000000  0.9787761600000000  0.3339460300000000   0.2904517100000000  0.5212238400000000  0.6660539700000000   0.7095482900000001  0.0212238400000000  0.8339460300000000   0.7904517100000000  0.5212238400000000  0.8339460300000000   0.2095482900000000  0.0212238400000000  0.6660539700000000   0.7095482900000001  0.4787761600000000  0.3339460300000000   0.2904517100000000  0.9787761600000000  0.1660539700000000   0.8339209100000000  0.6342407500000000  0.1551951100000000   0.1660790900000000  0.1342407500000000  0.3448048900000000   0.6660790900000000  0.3657592500000000  0.6551951100000000   0.3339209100000000  0.8657592500000000  0.8448048900000000   0.1660790900000000  0.3657592500000000  0.8448048900000000   0.8339209100000000  0.8657592500000000  0.6551951100000000   0.3339209100000000  0.6342407500000000  0.3448048900000000   0.6660790900000000  0.1342407500000000  0.1551951100000000   0.8064385000000001  0.7519330300000000  0.1172006600000000   0.1935615000000000  0.2519330300000000  0.3827993400000000   0.6935614999999999  0.2480669700000000  0.6172006600000000   0.3064385000000000  0.7480669700000000  0.8827993400000000   0.1935615000000000  0.2480669700000000  0.8827993400000000   0.8064385000000001  0.7480669700000000  0.6172006600000000   0.3064385000000000  0.7519330300000000  0.3827993400000000   0.6935614999999999  0.2519330300000000  0.1172006600000000   0.7476924700000001  0.5752771000000000  0.0050696400000000   0.2523075300000000  0.0752771000000000  0.4949303600000000   0.7523075299999999  0.4247229000000000  0.5050696400000000   0.2476924700000000  0.9247229000000000  0.9949303600000000   0.2523075300000000  0.4247229000000000  0.9949303600000000   0.7476924700000001  0.9247229000000000  0.5050696400000000   0.2476924700000000  0.5752771000000000  0.4949303600000000   0.7523075299999999  0.0752771000000000  0.0050696400000000   0.1805936900000000  0.6121738700000000  0.1784294600000000   0.8194063100000000  0.1121738700000000  0.3215705400000000   0.3194063100000000  0.3878261300000000  0.6784294600000000   0.6805936900000000  0.8878261300000000  0.8215705400000000   0.8194063100000000  0.3878261300000000  0.8215705400000000   0.1805936900000000  0.8878261300000000  0.6784294600000000   0.6805936900000000  0.6121738700000000  0.3215705400000000   0.3194063100000000  0.1121738700000000  0.1784294600000000   0.9591130900000000  0.4171082100000000  0.2449538200000000   0.0408869100000000  0.9171082100000000  0.2550461800000000   0.5408869100000000  0.5828917900000000  0.7449538200000000   0.4591130900000000  0.0828917900000000  0.7550461800000000   0.0408869100000000  0.5828917900000000  0.7550461800000000   0.9591130900000000  0.0828917900000000  0.7449538200000000   0.4591130900000000  0.4171082100000000  0.2550461800000000   0.5408869100000000  0.9171082100000000  0.2449538200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4     1     2 0.000 0.000 0.000