# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/61715908-30ef-4187-8fa3-fc8aa0aea9b5/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 Na2Ga2As3 / P2_1/c (14) / materials id 15431](https://mdr.nims.go.jp/datasets/06d1a075-a106-4ab9-ae47-1042475c98a8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  48</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 Na Ga As   1.0    13.1127852899999997    0.0000000000000000    0.0206280200000000     0.0000000000000000    6.6446424300000002    0.0000000000000000    -0.0537254300000000    0.0000000000000000   14.3051590700000002 Na Ga As  16  16  24Direct   0.1397162000000000  0.9570059800000000  0.0118562200000000   0.8602837999999999  0.4570059800000000  0.4881437800000000   0.8602837999999999  0.0429940200000000  0.9881437800000000   0.1397162000000000  0.5429940200000001  0.5118562200000000   0.6544976800000000  0.5721371900000001  0.9755505100000000   0.3455023200000000  0.0721371900000000  0.5244494900000001   0.3455023200000000  0.4278628100000000  0.0244494900000000   0.6544976800000000  0.9278628100000000  0.4755505100000000   0.9171316300000000  0.5447644899999999  0.8902628400000000   0.0828683700000000  0.0447644900000000  0.6097371600000000   0.0828683700000000  0.4552355100000000  0.1097371600000000   0.9171316300000000  0.9552355100000000  0.3902628400000000   0.4352013700000000  0.9144630400000000  0.0902488800000000   0.5647986300000001  0.4144630400000000  0.4097511200000000   0.5647986300000001  0.0855369600000000  0.9097511200000000   0.4352013700000000  0.5855369600000000  0.5902488800000000   0.6825189199999999  0.2766509500000000  0.1588665100000000   0.3174810800000000  0.7766509500000001  0.3411334900000000   0.3174810800000000  0.7233490499999999  0.8411334900000000   0.6825189199999999  0.2233490500000000  0.6588665100000000   0.0907276500000000  0.7806754100000000  0.2718960700000000   0.9092723500000000  0.2806754100000000  0.2281039300000000   0.9092723500000000  0.2193245900000000  0.7281039300000001   0.0907276500000000  0.7193245900000000  0.7718960699999999   0.8142867300000000  0.7549886000000000  0.1681267700000000   0.1857132700000000  0.2549886000000000  0.3318732300000000   0.1857132700000000  0.2450114000000000  0.8318732300000000   0.8142867300000000  0.7450114000000000  0.6681267700000000   0.5873804700000000  0.7580070100000000  0.2416770900000000   0.4126195300000000  0.2580070100000000  0.2583229100000000   0.4126195300000000  0.2419929900000000  0.7583229100000000   0.5873804700000000  0.7419929900000000  0.7416770900000000   0.9718003700000000  0.9582564500000000  0.1671741800000000   0.0281996300000000  0.4582564500000000  0.3328258200000000   0.0281996300000000  0.0417435500000000  0.8328258200000000   0.9718003700000000  0.5417435500000001  0.6671741800000000   0.8407919400000000  0.4406017000000000  0.0832402400000000   0.1592080600000000  0.9406017000000000  0.4167597600000000   0.1592080600000000  0.5593983000000000  0.9167597600000000   0.8407919400000000  0.0593983000000000  0.5832402400000001   0.6603071600000000  0.9351998800000000  0.1010505000000000   0.3396928400000000  0.4351998800000000  0.3989495000000000   0.3396928400000000  0.0648001200000000  0.8989495000000000   0.6603071600000000  0.5648001200000000  0.6010504999999999   0.7493880200000000  0.8427763000000000  0.8266458900000000   0.2506119800000000  0.3427763000000000  0.6733541100000000   0.2506119800000000  0.1572237000000000  0.1733541100000000   0.7493880200000000  0.6572237000000001  0.3266458900000000   0.5200539300000000  0.4664997900000000  0.1544615400000000   0.4799460700000000  0.9664997900000000  0.3455384600000000   0.4799460700000000  0.5335002099999999  0.8455384600000000   0.5200539300000000  0.0335002100000000  0.6544615400000000   0.7485070500000000  0.2170630500000000  0.8203119100000000   0.2514929500000000  0.7170630499999999  0.6796880900000000   0.2514929500000000  0.7829369500000000  0.1796880900000000   0.7485070500000000  0.2829369500000000  0.3203119100000000vasp-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     3     1 0.000 0.000 0.000