# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f6041e6a-b3e6-4067-a5db-65abcddb593e/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 LaAs2 / Cc (9) / materials id 29815](https://mdr.nims.go.jp/datasets/97678c7f-889f-43bf-83d1-1e3dafcc4fe0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  64</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 As   1.0    12.7302686900000008    0.0000000000000000    0.0028949000000000     0.0000000000000000   14.3427964600000006    0.0000000000000000    -6.3343001000000001    0.0000000000000000    6.3742964999999998 La As  16  32Direct   0.2927355900000000  0.9590684900000001  0.9258792300000001   0.7927355899999999  0.5409315099999998  0.4258792300000000   0.1871030000000000  0.5421307500000000  0.6189730400000000   0.6871030000000000  0.9578692500000000  0.1189730400000000   0.1057515800000000  0.7799692000000000  0.3191349900000000   0.6057515800000000  0.7200308000000000  0.8191349900000000   0.9012701800000000  0.8022884700000000  0.7178676100000000   0.4012701800000000  0.6977115300000001  0.2178676100000000   0.7927355899999999  0.4590684900000000  0.9258792300000001   0.2927355900000000  0.0409315100000000  0.4258792300000000   0.6871030000000000  0.0421307500000000  0.6189730400000000   0.1871030000000000  0.4578692500000000  0.1189730400000000   0.6057515800000000  0.2799692000000000  0.3191349900000000   0.1057515800000000  0.2200308000000000  0.8191349900000000   0.4012701800000000  0.3022884700000000  0.7178676100000000   0.9012701800000000  0.1977115300000000  0.2178676100000000   0.5005400900000000  0.6268440500000000  0.0030440400000000   0.0005400900000000  0.8731559500000000  0.5030440400000000   0.4810265100000000  0.5215695400000000  0.7508541300000000   0.9810265100000000  0.9784304600000000  0.2508541300000000   0.3954505000000000  0.8731246600000000  0.7246949800000000   0.8954505000000000  0.6268753400000000  0.2246949800000000   0.3090978000000000  0.6195487600000000  0.4325214300000000   0.8090978000000000  0.8804512400000000  0.9325214300000000   0.2957779800000000  0.7497349500000000  0.7897443399999999   0.7957779800000000  0.7502650500000000  0.2897443400000000   0.7059761900000000  0.6277095900000000  0.6319415800000000   0.2059761900000000  0.8722904100000000  0.1319415800000000   0.0902211400000000  0.6239807500000000  0.8249691200000000   0.5902211399999999  0.8760192500000000  0.3249691200000000   0.9724894400000000  0.6259369500000000  0.9612355200000000   0.4724894400000000  0.8740630500000000  0.4612355200000000   0.0005400900000000  0.1268440500000000  0.0030440400000000   0.5005400900000000  0.3731559500000000  0.5030440400000000   0.9810265100000000  0.0215695400000000  0.7508541300000000   0.4810265100000000  0.4784304600000000  0.2508541300000000   0.8954505000000000  0.3731246600000000  0.7246949800000000   0.3954505000000000  0.1268753400000000  0.2246949800000000   0.8090978000000000  0.1195487600000000  0.4325214300000000   0.3090978000000000  0.3804512400000000  0.9325214300000000   0.7957779800000000  0.2497349500000000  0.7897443399999999   0.2957779800000000  0.2502650500000000  0.2897443400000000   0.2059761900000000  0.1277095900000000  0.6319415800000000   0.7059761900000000  0.3722904100000000  0.1319415800000000   0.5902211399999999  0.1239807500000000  0.8249691200000000   0.0902211400000000  0.3760192500000000  0.3249691200000000   0.4724894400000000  0.1259369500000000  0.9612355200000000   0.9724894400000000  0.3740630500000000  0.4612355200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     1     3 0.000 0.000 0.000