# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/249f7fad-c1d3-41c4-847c-3a600900c950/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 La4Te3N2 / Pnma (62) / materials id 641010](https://mdr.nims.go.jp/datasets/7003cec4-2eb0-4a5c-9a57-2fb8160b7281)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 La Te N   1.0     7.4024634100000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.6686915300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5246249699999996 La Te N  16  12   8Direct   0.1490716300000000  0.9483315999999999  0.1095709700000000   0.3509283700000000  0.0516684000000000  0.6095709700000000   0.7213372600000000  0.7500000000000000  0.0291533400000000   0.7786627400000000  0.2500000000000000  0.5291533400000000   0.2786627400000000  0.2500000000000000  0.9708466600000000   0.8509283700000000  0.4483316000000000  0.8904290300000000   0.8509283700000000  0.0516684000000000  0.8904290300000000   0.4106862600000000  0.2500000000000000  0.3395915600000000   0.2213372600000000  0.7500000000000000  0.4708466600000000   0.6490716300000000  0.9483315999999999  0.3904290300000000   0.5893137399999999  0.7500000000000000  0.6604084400000000   0.0893137400000000  0.7500000000000000  0.8395915600000000   0.3509283700000000  0.4483316000000000  0.6095709700000000   0.1490716300000000  0.5516684000000001  0.1095709700000000   0.9106862600000000  0.2500000000000000  0.1604084400000000   0.6490716300000000  0.5516684000000001  0.3904290300000000   0.4315671900000000  0.5757071400000000  0.8652418500000000   0.5684328100000000  0.0757071400000000  0.1347581500000000   0.9315671900000000  0.5757071400000000  0.6347581500000000   0.9219018800000001  0.7500000000000000  0.2680366000000000   0.0684328100000000  0.4242928600000000  0.3652418500000000   0.4315671900000000  0.9242928600000000  0.8652418500000000   0.5780981199999999  0.2500000000000000  0.7680366000000001   0.0684328100000000  0.0757071400000000  0.3652418500000000   0.5684328100000000  0.4242928600000000  0.1347581500000000   0.0780981200000000  0.2500000000000000  0.7319633999999999   0.9315671900000000  0.9242928600000000  0.6347581500000000   0.4219018800000000  0.7500000000000000  0.2319634000000000   0.5546254100000000  0.3783365300000000  0.4655693300000000   0.0546254100000000  0.1216634700000000  0.0344306700000000   0.9453745900000000  0.6216634700000000  0.9655693300000000   0.4453745900000000  0.6216634700000000  0.5344306700000000   0.9453745900000000  0.8783365300000000  0.9655693300000000   0.4453745900000000  0.8783365300000000  0.5344306700000000   0.0546254100000000  0.3783365300000000  0.0344306700000000   0.5546254100000000  0.1216634700000000  0.4655693300000000vasp-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