# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ec60b9d6-77cc-45ca-850c-8ceafb43cd31/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 Na2Al2Sb3 / P2_1/c (14) / materials id 30039](https://mdr.nims.go.jp/datasets/cab1aff7-2df5-4439-8e99-50f15f062bb2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 Al Sb   1.0    14.2015411700000005    0.0000000000000000    0.0053301500000000     0.0000000000000000    7.1029687900000003    0.0000000000000000    -0.0654026900000000    0.0000000000000000   15.2921702699999997 Na Al Sb  16  16  24Direct   0.4396582400000000  0.0604800000000000  0.8985114600000000   0.4396582400000000  0.4395200000000000  0.3985114600000000   0.5603417600000000  0.9395200000000000  0.1014885400000000   0.5603417600000000  0.5604800000000000  0.6014885400000001   0.9231507999999999  0.0396709500000000  0.6147350300000001   0.0768492000000000  0.5396709500000000  0.8852649700000000   0.0768492000000000  0.9603290500000000  0.3852649700000000   0.9231507999999999  0.4603290500000000  0.1147350300000000   0.6501486000000001  0.0605974200000000  0.5233986500000001   0.3498514000000000  0.5605974200000000  0.9766013500000000   0.3498514000000000  0.9394025800000000  0.4766013500000000   0.6501486000000001  0.4394025800000000  0.0233986500000000   0.1355222900000000  0.4623387800000000  0.4871101700000000   0.8644777100000001  0.9623387799999999  0.0128898300000000   0.8644777100000001  0.5376612200000002  0.5128898300000000   0.1355222900000000  0.0376612200000000  0.9871101700000000   0.6868560699999999  0.7132499500000000  0.8421177100000000   0.4068743400000000  0.7688058799999999  0.2388050100000000   0.4068743400000000  0.7311941200000001  0.7388050100000000   0.5931256600000000  0.2311941200000000  0.7611949900000000   0.8134336200000000  0.2605608100000000  0.3340663800000000   0.1865663800000000  0.7605608100000000  0.1659336200000000   0.1865663800000000  0.7394391900000000  0.6659336200000000   0.8134336200000000  0.2394391900000000  0.8340663800000000   0.0959044000000000  0.2847105900000000  0.2274004500000000   0.9040956000000000  0.7847105900000000  0.2725995500000000   0.9040956000000000  0.7152894100000000  0.7725995500000000   0.0959044000000000  0.2152894100000000  0.7274004500000000   0.3131439300000000  0.2132499500000000  0.6578822900000000   0.6868560699999999  0.7867500500000000  0.3421177100000000   0.3131439300000000  0.2867500500000000  0.1578822900000000   0.5931256600000000  0.2688058800000000  0.2611949900000000   0.8427302100000000  0.5569068800000000  0.9226624600000000   0.0248938300000000  0.5387400900000000  0.6658121100000001   0.0248938300000000  0.9612599100000000  0.1658121100000000   0.9751061700000000  0.4612599100000000  0.3341878900000000   0.9751061700000000  0.0387400900000000  0.8341878899999999   0.1572697900000000  0.0569068800000000  0.5773375400000000   0.1572697900000000  0.4430931200000000  0.0773375400000000   0.8427302100000000  0.9430931200000000  0.4226624600000000   0.6623360700000001  0.0579729000000000  0.9067671900000001   0.3376639300000000  0.5579729000000000  0.5932328099999999   0.3376639300000000  0.9420271000000000  0.0932328100000000   0.6623360700000001  0.4420271000000000  0.4067671900000000   0.7520469400000001  0.1695654600000000  0.1709179700000000   0.2479530600000000  0.6695654600000001  0.3290820300000000   0.2479530600000000  0.8304345399999999  0.8290820300000000   0.7520469400000001  0.3304345400000000  0.6709179700000000   0.5202145300000001  0.5276567500000000  0.8455134300000000   0.4797854700000000  0.0276567500000000  0.6544865700000000   0.4797854700000000  0.4723432500000000  0.1544865700000000   0.5202145300000001  0.9723432500000000  0.3455134300000000   0.7449532000000000  0.7593278300000000  0.1763038000000000   0.2550468000000000  0.2593278300000000  0.3236962000000000   0.2550468000000000  0.2406721700000000  0.8236962000000000   0.7449532000000000  0.7406721700000001  0.6763038000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     1     3     1 0.000 0.000 0.000