# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d8615d0c-0a18-4e85-bcb4-51a839671b65/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 La2Si4CN6 / Pnma (62) / materials id 866650](https://mdr.nims.go.jp/datasets/02f533a8-9673-4420-afff-c894a1b0289f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  48</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 Si C N   1.0    10.1541678199999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.9860452100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5118774899999998 La Si C N   8  16   4  24Direct   0.0487841100000000  0.7500000000000000  0.3946083100000000   0.4512158900000000  0.2500000000000000  0.8946083100000000   0.4072882000000000  0.7500000000000000  0.4401661800000000   0.0927118000000000  0.2500000000000000  0.9401661800000000   0.9072882000000000  0.7500000000000000  0.0598338200000000   0.5927118000000000  0.2500000000000000  0.5598338199999999   0.5487841099999999  0.7500000000000000  0.1053916900000000   0.9512158900000000  0.2500000000000000  0.6053916900000000   0.5184351300000001  0.7500000000000000  0.7384269200000000   0.9815648700000000  0.2500000000000000  0.2384269200000000   0.0184351300000000  0.7500000000000000  0.7615730800000000   0.4815648700000000  0.2500000000000000  0.2615730800000000   0.2986880300000000  0.7500000000000000  0.9243135099999999   0.2013119700000000  0.2500000000000000  0.4243135100000000   0.7986880300000000  0.7500000000000000  0.5756864900000001   0.7013119700000000  0.2500000000000000  0.0756864900000000   0.7277303399999999  0.5030529100000001  0.3299429100000000   0.7722696600000000  0.4969470900000000  0.8299429100000000   0.2277303400000000  0.9969470900000000  0.1700570900000000   0.2722696600000000  0.0030529100000000  0.6700570900000000   0.2722696600000000  0.4969470900000000  0.6700570900000000   0.2277303400000000  0.5030529100000001  0.1700570900000000   0.7722696600000000  0.0030529100000000  0.8299429100000000   0.7277303399999999  0.9969470900000000  0.3299429100000000   0.2056094000000000  0.7500000000000000  0.7644059599999999   0.2943906000000000  0.2500000000000000  0.2644059600000000   0.7056093999999999  0.7500000000000000  0.7355940400000001   0.7943906000000001  0.2500000000000000  0.2355940400000000   0.9671560500000000  0.7500000000000000  0.6070549700000001   0.5328439500000000  0.2500000000000000  0.1070549700000000   0.7195428300000000  0.0073755300000000  0.9869059900000000   0.7804571700000000  0.9926244700000000  0.4869059900000000   0.2195428300000000  0.4926244700000000  0.5130940100000000   0.2804571700000000  0.5073755300000000  0.0130940100000000   0.2804571700000000  0.9926244700000000  0.0130940100000000   0.2195428300000000  0.0073755300000000  0.5130940100000000   0.7804571700000000  0.5073755300000000  0.4869059900000000   0.4460572700000000  0.9811191300000000  0.6642463199999999   0.4460572700000000  0.5188808700000000  0.6642463199999999   0.0539427300000000  0.4811191300000000  0.1642463200000000   0.9460572700000000  0.9811191300000000  0.8357536800000001   0.5539427299999999  0.0188808700000000  0.3357536800000000   0.2306925300000000  0.2500000000000000  0.7476806700000000   0.2693074700000000  0.7500000000000000  0.2476806700000000   0.7306925300000000  0.2500000000000000  0.7523193300000000   0.7693074700000000  0.7500000000000000  0.2523193300000000   0.7195428300000000  0.4926244700000000  0.9869059900000000   0.5539427299999999  0.4811191300000000  0.3357536800000000   0.9460572700000000  0.5188808700000000  0.8357536800000001   0.0539427300000000  0.0188808700000000  0.1642463200000000   0.4671560500000000  0.7500000000000000  0.8929450300000000   0.0328439500000000  0.2500000000000000  0.3929450300000000vasp-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     2     3     2 0.000 0.000 0.000