# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/85fb113a-9b8f-472e-84ff-1a6c16b8ab8c/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 NaZnAsO4 / P2_1/c (14) / materials id 14901](https://mdr.nims.go.jp/datasets/ccf613dc-a07f-458b-8ea8-936bab0f5311)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  12</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 = 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 O Na Zn As   1.0     8.9496345599999998    0.0000000000000000   -0.0029289800000000     0.0000000000000000    8.2334412700000001    0.0000000000000000    -8.8978718299999997    0.0000000000000000   15.6913420200000004 O Na Zn As  48  12  12  12Direct   0.4734494800000000  0.7556998600000000  0.7028654900000000   0.5265505200000000  0.2556998600000000  0.7971345100000000   0.5265505200000000  0.2443001400000000  0.2971345100000000   0.4734494800000000  0.7443001400000000  0.2028654900000000   0.7840614200000000  0.7530716600000000  0.7058926500000000   0.2159385800000000  0.2530716600000000  0.7941073500000000   0.2159385800000000  0.2469283400000000  0.2941073500000000   0.7840614200000000  0.7469283400000000  0.2058926500000000   0.4347370200000000  0.7657878600000000  0.5164233899999999   0.5652629800000000  0.2657878600000000  0.9835766100000000   0.5652629800000000  0.2342121400000000  0.4835766100000000   0.4347370200000000  0.7342121400000000  0.0164233900000000   0.1300319400000000  0.7745762200000000  0.8654280300000000   0.8699680599999999  0.2745762200000000  0.6345719700000000   0.8699680599999999  0.2254237800000000  0.1345719700000000   0.1300319400000000  0.7254237800000001  0.3654280300000000   0.5809129500000000  0.4480491000000000  0.6076370799999999   0.4190870500000000  0.9480491000000000  0.8923629200000001   0.4190870500000000  0.5519509000000000  0.3923629200000000   0.5809129500000000  0.0519509000000000  0.1076370800000000   0.8673563900000000  0.5440447200000000  0.0476606300000000   0.5964084400000000  0.1243201300000000  0.6390151200000000   0.4035915600000000  0.8756798700000000  0.3609848800000000   0.5964084400000000  0.3756798700000000  0.1390151200000000   0.8177384900000000  0.6305043100000001  0.5504473800000000   0.1822615100000000  0.1305043100000000  0.9495526200000000   0.1822615100000000  0.3694956900000000  0.4495526200000000   0.8177384900000000  0.8694956899999999  0.0504473800000000   0.9014982400000000  0.2792326600000000  0.8118113000000000   0.0985017600000000  0.7792326600000000  0.6881887000000000   0.0985017600000000  0.7207673400000000  0.1881887000000000   0.9014982400000000  0.2207673400000000  0.3118113000000000   0.0957583300000000  0.7597013900000000  0.0348343100000000   0.9042416700000000  0.2597013900000000  0.4651656900000000   0.9042416700000000  0.2402986100000000  0.9651656900000000   0.0957583300000000  0.7402986100000000  0.5348343099999999   0.7710770300000001  0.8644510000000000  0.3478209100000000   0.2289229700000000  0.3644510000000000  0.1521790900000000   0.2289229700000000  0.1355490000000000  0.6521790900000000   0.7710770300000001  0.6355489999999999  0.8478209100000000   0.7457242800000000  0.5419851500000000  0.3157854200000000   0.2542757200000000  0.0419851500000000  0.1842145800000000   0.2542757200000000  0.4580148500000000  0.6842145800000000   0.7457242800000000  0.9580148500000000  0.8157854200000000   0.8673563900000000  0.9559552800000000  0.5476606300000000   0.1326436100000000  0.4559552800000000  0.9523393700000000   0.1326436100000000  0.0440447200000000  0.4523393700000000   0.4035915600000000  0.6243201300000000  0.8609848800000000   0.6996538299999999  0.0328602300000000  0.9287666400000000   0.3003461700000000  0.5328602300000000  0.5712333600000000   0.3003461700000000  0.9671397700000000  0.0712333600000000   0.6996538299999999  0.4671397700000000  0.4287666400000000   0.6493939300000000  0.4609078400000000  0.9116119200000000   0.3506060700000000  0.9609078400000000  0.5883880800000000   0.3506060700000000  0.5390921600000000  0.0883880800000000   0.6493939300000000  0.0390921600000000  0.4116119200000000   0.0021009900000000  0.4728844400000000  0.7451813000000000   0.9978990100000000  0.9728844400000000  0.7548187000000000   0.9978990100000000  0.5271155599999999  0.2548187000000000   0.0021009900000000  0.0271155600000000  0.2451813000000000   0.6555696700000000  0.6634157500000000  0.5914469000000000   0.3444303300000000  0.1634157500000000  0.9085531000000000   0.3444303300000000  0.3365842500000000  0.4085531000000000   0.6555696700000000  0.8365842500000000  0.0914469000000000   0.0176154900000000  0.6675972500000000  0.9213041600000000   0.9823845100000000  0.1675972500000000  0.5786958400000000   0.9823845100000000  0.3324027500000000  0.0786958400000000   0.0176154900000000  0.8324027500000000  0.4213041600000000   0.6787609700000000  0.1708721200000000  0.7585901500000000   0.3212390300000000  0.6708721200000001  0.7414098499999999   0.3212390300000000  0.8291278800000000  0.2414098500000000   0.6787609700000000  0.3291278800000000  0.2585901500000000   0.6525641900000000  0.2693028400000000  0.5900609800000001   0.3474358100000000  0.7693028399999999  0.9099390200000000   0.3474358100000000  0.7306971600000001  0.4099390200000000   0.6525641900000000  0.2306971600000000  0.0900609800000000   0.9714670500000000  0.7238636300000000  0.0804215600000000   0.0285329500000000  0.2238636300000000  0.4195784400000000   0.0285329500000000  0.2761363700000000  0.9195784400000000   0.9714670500000000  0.7761363700000000  0.5804215600000000   0.6895727899999999  0.7739774100000000  0.7672837000000000   0.3104272100000000  0.2739774100000000  0.7327163000000000   0.3104272100000000  0.2260225900000000  0.2327163000000000   0.6895727899999999  0.7260225900000000  0.2672837000000000vasp-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     1 0.000 0.000 0.000