# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ac1bcb69-f12c-4dda-90f1-d0a1d247cbe1/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 Zn4As2O9 / P2_1/c (14) / materials id 29437](https://mdr.nims.go.jp/datasets/9691ee92-9cb6-47ff-a606-20b2482b1bac)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</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 Zn As   1.0     9.7626819699999992    0.0000000000000000   -0.0203664700000000     0.0000000000000000    8.2148120900000006    0.0000000000000000    -5.3733251199999996    0.0000000000000000    8.9698481500000007 O Zn As  36  16   8Direct   0.7435542300000000  0.6661321499999999  0.3853106200000000   0.2564457700000000  0.1661321500000000  0.1146893800000000   0.2564457700000000  0.3338678500000000  0.6146893800000000   0.7435542300000000  0.8338678500000000  0.8853106200000000   0.4560133600000000  0.5170524399999998  0.1935306000000000   0.5439866400000000  0.0170524400000000  0.3064694000000000   0.5439866400000000  0.4829475600000000  0.8064694000000000   0.4560133600000000  0.9829475600000001  0.6935306000000000   0.5044847600000000  0.3260821000000000  0.4913044600000000   0.4955152400000000  0.8260821000000000  0.0086955400000000   0.4955152400000000  0.6739179000000000  0.5086955399999999   0.5044847600000000  0.1739179000000000  0.9913044600000001   0.0242929100000000  0.5006964500000000  0.6364188600000000   0.9757070900000000  0.0006964500000000  0.8635811400000000   0.6763977299999999  0.5244959400000000  0.1125397200000000   0.9757070900000000  0.4993035500000000  0.3635811400000000   0.0549079900000000  0.3410998800000000  0.8848584800000000   0.9450920100000000  0.8410998800000000  0.6151415200000000   0.9450920100000000  0.6589001200000000  0.1151415200000000   0.0549079900000000  0.1589001200000000  0.3848584800000000   0.8066574800000000  0.5726911100000001  0.7153499300000000   0.1933425200000000  0.0726911100000000  0.7846500700000000   0.1933425200000000  0.4273088900000000  0.2846500700000000   0.8066574800000000  0.9273088899999999  0.2153499300000000   0.7235249200000000  0.1792962100000000  0.8469978100000000   0.2764750800000000  0.6792962100000000  0.6530021900000000   0.2764750800000000  0.8207037900000000  0.1530021900000000   0.7235249200000000  0.3207037900000000  0.3469978100000000   0.1061757800000000  0.8289938000000000  0.4054986200000000   0.8938242199999999  0.3289938000000000  0.0945013800000000   0.8938242199999999  0.1710062000000000  0.5945013800000001   0.1061757800000000  0.6710062000000000  0.9054986200000000   0.6763977299999999  0.9755040600000000  0.6125397200000000   0.3236022700000000  0.4755040600000000  0.8874602800000000   0.3236022700000000  0.0244959400000000  0.3874602800000000   0.0242929100000000  0.9993035500000000  0.1364188600000000   0.6526136300000001  0.3183135000000000  0.9761328700000000   0.3473863700000000  0.8183135000000000  0.5238671300000000   0.3473863700000000  0.6816865000000000  0.0238671300000000   0.6526136300000001  0.1816865000000000  0.4761328700000000   0.6000614600000000  0.0204393600000000  0.1546699100000000   0.3999385400000000  0.5204393600000000  0.3453300900000000   0.3999385400000000  0.9795606400000000  0.8453300900000000   0.6000614600000000  0.4795606400000000  0.6546699100000000   0.0141650700000000  0.6936265600000000  0.5043944700000000   0.9858349300000000  0.1936265600000000  0.9956055300000000   0.9858349300000000  0.3063734400000000  0.4956055300000000   0.0141650700000000  0.8063734400000000  0.0043944700000000   0.7071758900000000  0.7556755700000000  0.5437029799999999   0.2928241100000000  0.2556755700000000  0.9562970200000001   0.2928241100000000  0.2443244300000000  0.4562970200000000   0.7071758900000000  0.7443244300000000  0.0437029800000000   0.0003247800000000  0.9835281900000000  0.2853574200000000   0.9996752200000000  0.4835281900000000  0.2146425800000000   0.9996752200000000  0.0164718100000000  0.7146425800000000   0.0003247800000000  0.5164718100000000  0.7853574200000000   0.6610389500000000  0.9940924700000000  0.7666767500000000   0.3389610500000000  0.4940924700000000  0.7333232500000000   0.3389610500000000  0.0059075300000000  0.2333232500000000   0.6610389500000000  0.5059075300000000  0.2666767500000000vasp-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     2     2 0.000 0.000 0.000