# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2f2075eb-404a-4f21-a52b-09062c372e69/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 Li16Ta2N8O / R-3 (148) / materials id 14871](https://mdr.nims.go.jp/datasets/1606d66d-d10c-4986-98c3-0f7563ec0f41)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>   3</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 Li N O Ta   1.0     5.9288657000000002    0.0000000000000000    0.0000000000000000    -2.9644328600000001    5.1345483200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   25.2276399399999995 Li N O Ta  48  24   3   6Direct   0.3333333300000000  0.6666666700000000  0.0839241800000000   0.3333333300000000  0.6666666700000000  0.2494091500000000   0.0000000000000000  0.0000000000000000  0.0776553000000000   0.6666666700000000  0.3333333300000000  0.2556780400000000   0.0340220600000000  0.6933547099999999  0.0236966100000000   0.3066452900000000  0.3406673500000000  0.0236966100000000   0.6593326500000001  0.9659779400000000  0.0236966100000000   0.6326446100000001  0.6399786199999999  0.3096367300000000   0.3600213800000000  0.9926659900000000  0.3096367300000000   0.0073340100000000  0.3673553900000000  0.3096367300000000   0.6905919300000001  0.7227221600000000  0.1419043200000000   0.6345364300000000  0.0239252600000000  0.1914290100000000   0.3893888300000000  0.3654635700000000  0.1914290100000000   0.9760747400000001  0.6106111700000000  0.1914290100000000   0.0321302400000000  0.3094080700000000  0.1419043200000000   0.2772778400000000  0.9678697600000000  0.1419043200000000   0.0000000000000000  0.0000000000000000  0.4172575100000000   0.0000000000000000  0.0000000000000000  0.5827424900000000   0.6666666700000000  0.3333333300000000  0.4109886300000000   0.3333333300000000  0.6666666700000000  0.5890113699999999   0.7006887300000000  0.0266880500000000  0.3570299400000000   0.9733119500000000  0.6740006800000000  0.3570299400000000   0.3259993200000000  0.2993112700000000  0.3570299400000000   0.2993112700000000  0.9733119500000000  0.6429700600000000   0.0266880500000000  0.3259993200000000  0.6429700600000000   0.6740006800000000  0.7006887300000000  0.6429700600000000   0.3572585900000000  0.0560554900000000  0.4752376500000000   0.3012031000000000  0.3572585900000000  0.5247623500000000   0.0560554900000000  0.6987969000000001  0.5247623500000000   0.6427414100000000  0.9439445100000000  0.5247623500000000   0.6987969000000001  0.6427414100000000  0.4752376500000000   0.9439445100000000  0.3012031000000000  0.4752376500000000   0.6666666700000000  0.3333333300000000  0.7505908500000000   0.6666666700000000  0.3333333300000000  0.9160758200000000   0.3333333300000000  0.6666666700000000  0.7443219599999999   0.0000000000000000  0.0000000000000000  0.9223447000000000   0.3673553900000000  0.3600213800000000  0.6903632700000000   0.6399786199999999  0.0073340100000000  0.6903632700000000   0.9926659900000000  0.6326446100000001  0.6903632700000000   0.9659779400000000  0.3066452900000000  0.9763033900000000   0.6933547099999999  0.6593326500000001  0.9763033900000000   0.3406673500000000  0.0340220600000000  0.9763033900000000   0.0239252600000000  0.3893888300000000  0.8085709900000000   0.9678697600000000  0.6905919300000001  0.8580956800000000   0.7227221600000000  0.0321302400000000  0.8580956800000000   0.3094080700000000  0.2772778400000000  0.8580956800000000   0.3654635700000000  0.9760747400000001  0.8085709900000000   0.6106111700000000  0.6345364300000000  0.8085709900000000   0.6872720999999999  0.6882458900000000  0.2245530200000000   0.0000000000000000  0.0000000000000000  0.3267428000000000   0.6666666700000000  0.3333333300000000  0.0065905400000000   0.3117541100000000  0.9990262200000000  0.2245530200000000   0.0009737800000000  0.3127279000000000  0.2245530200000000   0.6656928799999999  0.0206054400000000  0.1087803100000000   0.3549125500000000  0.3343071200000000  0.1087803100000000   0.9793945600000000  0.6450874500000000  0.1087803100000000   0.3539387700000000  0.0215792200000000  0.5578863600000000   0.6666666700000000  0.3333333300000000  0.6600761300000000   0.3333333300000000  0.6666666700000000  0.3399238700000000   0.9784207800000000  0.3323595500000000  0.5578863600000000   0.6676404499999999  0.6460612299999999  0.5578863600000000   0.3323595500000000  0.3539387700000000  0.4421136400000000   0.0215792200000000  0.6676404499999999  0.4421136400000000   0.6460612299999999  0.9784207800000000  0.4421136400000000   0.0206054400000000  0.3549125500000000  0.8912196900000000   0.3333333300000000  0.6666666700000000  0.9934094600000000   0.0000000000000000  0.0000000000000000  0.6732572000000000   0.6450874500000000  0.6656928799999999  0.8912196900000000   0.3343071200000000  0.9793945600000000  0.8912196900000000   0.9990262200000000  0.6872720999999999  0.7754469800000000   0.6882458900000000  0.0009737800000000  0.7754469800000000   0.3127279000000000  0.3117541100000000  0.7754469800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.2494113600000000   0.6666666700000000  0.3333333300000000  0.0839219700000000   0.6666666700000000  0.3333333300000000  0.5827447000000000   0.3333333300000000  0.6666666700000000  0.4172553000000000   0.3333333300000000  0.6666666700000000  0.9160780300000000   0.0000000000000000  0.0000000000000000  0.7505886400000000vasp-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     4     1 0.000 0.000 0.000