# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4c6e06fd-0f34-431f-87c4-9ae426e2a6af/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 Li7TaN4 / Pa-3 (205) / materials id 14753](https://mdr.nims.go.jp/datasets/3b8f1730-a6f2-4a3c-a0e3-008f94f83726)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  32</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>   8</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 Ta   1.0     9.7338687200000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7338687200000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7338687200000003 Li N Ta  56  32   8Direct   0.3685225200000000  0.8596863500000000  0.8841860700000000   0.8685225200000000  0.6403136500000000  0.1158139300000000   0.6314774800000000  0.3596863500000000  0.6158139300000001   0.6403136500000000  0.1158139300000000  0.8685225200000000   0.6158139300000001  0.6314774800000000  0.3596863500000000   0.1158139300000000  0.8685225200000000  0.6403136500000000   0.8596863500000000  0.8841860700000000  0.3685225200000000   0.8841860700000000  0.3685225200000000  0.8596863500000000   0.3596863500000000  0.6158139300000001  0.6314774800000000   0.1403136500000000  0.3841860700000000  0.1314774800000000   0.3841860700000000  0.1314774800000000  0.1403136500000000   0.1314774800000000  0.1403136500000000  0.3841860700000000   0.6314774800000000  0.1403136500000000  0.1158139300000000   0.1314774800000000  0.3596863500000000  0.8841860700000000   0.3685225200000000  0.6403136500000000  0.3841860700000000   0.3596863500000000  0.8841860700000000  0.1314774800000000   0.3841860700000000  0.3685225200000000  0.6403136500000000   0.8841860700000000  0.1314774800000000  0.3596863500000000   0.1403136500000000  0.1158139300000000  0.6314774800000000   0.1158139300000000  0.6314774800000000  0.1403136500000000   0.6403136500000000  0.3841860700000000  0.3685225200000000   0.8596863500000000  0.6158139300000001  0.8685225200000000   0.6158139300000001  0.8685225200000000  0.8596863500000000   0.3679605600000000  0.1202588900000000  0.5994679700000001   0.8685225200000000  0.8596863500000000  0.6158139300000001   0.6202588900000000  0.5994679700000001  0.1320394400000000   0.8797411100000000  0.4005320300000000  0.6320394400000000   0.5994679700000001  0.1320394400000000  0.6202588900000000   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0.1318045800000000  0.1318045800000000   0.3681954200000000  0.8681954199999999  0.6318045800000001   0.6318045800000001  0.3681954200000000  0.8681954199999999   0.8681954199999999  0.6318045800000001  0.3681954200000000   0.6202588900000000  0.9005320300000000  0.6320394400000000   0.6320394400000000  0.6202588900000000  0.9005320300000000   0.9005320300000000  0.6320394400000000  0.6202588900000000   0.5994679700000001  0.3679605600000000  0.1202588900000000   0.1320394400000000  0.8797411100000000  0.0994679700000000   0.0994679700000000  0.1320394400000000  0.8797411100000000   0.8679605600000000  0.3797411100000000  0.4005320300000000   0.1202588900000000  0.9005320300000000  0.8679605600000000   0.5096559800000000  0.7446642600000000  0.5136583400000000   0.0096559800000000  0.7553357400000000  0.4863416600000000   0.4903440200000000  0.2446642600000000  0.9863416600000000   0.7553357400000000  0.4863416600000000  0.0096559800000000   0.9863416600000000  0.4903440200000000  0.2446642600000000   0.4863416600000000  0.0096559800000000  0.7553357400000000   0.7446642600000000  0.5136583400000000  0.5096559800000000   0.5136583400000000  0.5096559800000000  0.7446642600000000   0.2446642600000000  0.9863416600000000  0.4903440200000000   0.2553357400000000  0.0136583400000000  0.9903440200000000   0.0136583400000000  0.9903440200000000  0.2553357400000000   0.9903440200000000  0.2553357400000000  0.0136583400000000   0.4903440200000000  0.2553357400000000  0.4863416600000000   0.9903440200000000  0.2446642600000000  0.5136583400000000   0.5096559800000000  0.7553357400000000  0.0136583400000000   0.2446642600000000  0.5136583400000000  0.9903440200000000   0.0136583400000000  0.5096559800000000  0.7553357400000000   0.5136583400000000  0.9903440200000000  0.2446642600000000   0.2553357400000000  0.4863416600000000  0.4903440200000000   0.4863416600000000  0.4903440200000000  0.2553357400000000   0.7553357400000000  0.0136583400000000  0.5096559800000000   0.7446642600000000  0.9863416600000000  0.0096559800000000   0.9863416600000000  0.0096559800000000  0.7446642600000000   0.0096559800000000  0.7446642600000000  0.9863416600000000   0.7427067400000000  0.7572932600000000  0.2427067400000000   0.7572932600000000  0.2427067400000000  0.7427067400000000   0.2427067400000000  0.7427067400000000  0.7572932600000000   0.2572932600000000  0.2572932600000000  0.2572932600000000   0.2572932600000000  0.2427067400000000  0.7572932600000000   0.2427067400000000  0.7572932600000000  0.2572932600000000   0.7572932600000000  0.2572932600000000  0.2427067400000000   0.7427067400000000  0.7427067400000000  0.7427067400000000   0.6274354799999999  0.8725645200000001  0.1274354800000000   0.8725645200000001  0.1274354800000000  0.6274354799999999   0.1274354800000000  0.6274354799999999  0.8725645200000001   0.3725645200000000  0.3725645200000000  0.3725645200000000   0.3725645200000000  0.1274354800000000  0.8725645200000001   0.1274354800000000  0.8725645200000001  0.3725645200000000   0.8725645200000001  0.3725645200000000  0.1274354800000000   0.6274354799999999  0.6274354799999999  0.6274354799999999vasp-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     2     2     2 0.000 0.000 0.000