# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/df69670f-8611-4242-9196-06feb7c5e2e6/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 Na2As4O11 / C2/c (15) / materials id 504953](https://mdr.nims.go.jp/datasets/38268ac6-8be9-4783-b1c9-484f70d48210)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  88</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 As Na O   1.0     9.1135847699999992    0.0000000000000000    0.0159570100000000     0.0000000000000000    8.3461506399999994    0.0000000000000000    -2.6153730600000000    0.0000000000000000   11.2964183400000007 As Na O  16   8  44Direct   0.7458212700000000  0.7904693200000000  0.1654017600000000   0.2541787300000000  0.7904693200000000  0.3345982400000000   0.2541787300000000  0.2095306800000000  0.8345982400000000   0.7458212700000000  0.2095306800000000  0.6654017600000000   0.9567923700000001  0.9588865300000000  0.3817459100000000   0.0432076300000000  0.9588865300000000  0.1182540900000000   0.0432076300000000  0.0411134700000000  0.6182540900000000   0.9567923700000001  0.0411134700000000  0.8817459100000000   0.2458212700000000  0.2904693200000000  0.1654017600000000   0.7541787300000000  0.2904693200000000  0.3345982400000000   0.7541787300000000  0.7095306800000001  0.8345982400000000   0.2458212700000000  0.7095306800000001  0.6654017600000000   0.4567923700000000  0.4588865300000000  0.3817459100000000   0.5432076300000002  0.4588865300000000  0.1182540900000000   0.5432076300000002  0.5411134700000000  0.6182540900000000   0.4567923700000000  0.5411134700000000  0.8817459100000000   0.3624790900000000  0.0977834300000000  0.5367875700000000   0.6375209100000000  0.0977834300000000  0.9632124300000000   0.6375209100000000  0.9022165700000000  0.4632124300000000   0.3624790900000000  0.9022165700000000  0.0367875700000000   0.8624790900000000  0.5977834300000000  0.5367875700000000   0.1375209100000000  0.5977834300000000  0.9632124300000000   0.1375209100000000  0.4022165700000000  0.4632124300000000   0.8624790900000000  0.4022165700000000  0.0367875700000000   0.6123858300000000  0.9198512200000000  0.1155765500000000   0.3876141700000000  0.9198512200000000  0.3844234500000000   0.3876141700000000  0.0801487800000000  0.8844234500000000   0.6123858300000000  0.0801487800000000  0.6155765500000000   0.2148571300000000  0.0896148800000000  0.1423122200000000   0.7851428700000000  0.0896148800000000  0.3576877800000000   0.7851428700000000  0.9103851200000000  0.8576877800000000   0.2148571300000000  0.9103851200000000  0.6423122200000000   0.3992413900000000  0.3001538200000000  0.1014891200000000   0.6007586100000000  0.3001538200000000  0.3985108800000000   0.6007586100000000  0.6998461800000000  0.8985108800000000   0.3992413900000000  0.6998461800000000  0.6014891200000000   0.3159735800000000  0.3025357600000000  0.3178366500000000   0.6840264200000000  0.3025357600000000  0.1821633500000000   0.6840264200000000  0.6974642400000000  0.6821633499999999   0.3159735800000000  0.6974642400000000  0.8178366500000001   0.4187880000000000  0.3960722200000000  0.5249008200000000   0.5812120000000001  0.3960722200000000  0.9750991800000000   0.5812120000000001  0.6039277800000000  0.4750991800000000   0.4187880000000000  0.6039277800000000  0.0249008200000000   0.5000000000000000  0.5430628500000000  0.2500000000000000   0.5000000000000000  0.4569371500000000  0.7500000000000000   0.1123858300000000  0.4198512200000000  0.1155765500000000   0.8876141700000000  0.4198512200000000  0.3844234500000000   0.8876141700000000  0.5801487800000000  0.8844234500000000   0.1123858300000000  0.5801487800000000  0.6155765500000000   0.7148571300000000  0.5896148800000001  0.1423122200000000   0.2851428700000000  0.5896148800000001  0.3576877800000000   0.2851428700000000  0.4103851200000000  0.8576877800000000   0.7148571300000000  0.4103851200000000  0.6423122200000000   0.8992413900000000  0.8001538200000000  0.1014891200000000   0.1007586100000000  0.8001538200000000  0.3985108800000000   0.1007586100000000  0.1998461800000000  0.8985108800000000   0.8992413900000000  0.1998461800000000  0.6014891200000000   0.8159735800000000  0.8025357600000000  0.3178366500000000   0.1840264200000000  0.8025357600000000  0.1821633500000000   0.1840264200000000  0.1974642400000000  0.6821633499999999   0.8159735800000000  0.1974642400000000  0.8178366500000001   0.9187879999999999  0.8960722200000000  0.5249008200000000   0.0812120000000000  0.8960722200000000  0.9750991800000000   0.0812120000000000  0.1039277800000000  0.4750991800000000   0.9187879999999999  0.1039277800000000  0.0249008200000000   0.0000000000000000  0.0430628500000000  0.2500000000000000   0.0000000000000000  0.9569371500000000  0.7500000000000000vasp-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