# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/95503d2c-61b1-4358-9aba-dc0c63bedc79/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 Nb2SnO6 / C2/c (15) / materials id 3324](https://mdr.nims.go.jp/datasets/3ea62fae-c751-42ba-b2e8-d144443c96a4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </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 Nb Sn   1.0    17.1828511100000014    0.0000000000000000    0.0910334500000000     0.0000000000000000    4.9092646400000000    0.0000000000000000    -0.1743617400000000    0.0000000000000000    5.5998227099999998 O Nb Sn  24   8   4Direct   0.7197801500000001  0.4390884400000000  0.3524226200000000   0.7802198499999999  0.9390884400000000  0.1475773800000000   0.7802198499999999  0.0609115600000000  0.6475773800000000   0.7197801500000001  0.5609115600000000  0.8524226200000000   0.8583388199999999  0.4639844700000000  0.0752466800000000   0.6416611800000001  0.9639844700000000  0.4247533200000000   0.9278564000000000  0.9226409799999999  0.9115730200000000   0.5721436000000000  0.4226409800000000  0.5884269799999999   0.5721436000000000  0.5773590200000001  0.0884269800000000   0.9278564000000000  0.0773590200000000  0.4115730200000000   0.8583388199999999  0.5360155300000000  0.5752466800000000   0.6416611800000001  0.0360155300000000  0.9247533200000000   0.2197801500000000  0.9390884400000000  0.3524226200000000   0.2802198500000000  0.4390884400000000  0.1475773800000000   0.2802198500000000  0.5609115600000000  0.6475773800000000   0.2197801500000000  0.0609115600000000  0.8524226200000000   0.3583388200000000  0.9639844700000000  0.0752466800000000   0.1416611800000000  0.4639844700000000  0.4247533200000000   0.4278564000000000  0.4226409800000000  0.9115730200000000   0.0721436000000000  0.9226409799999999  0.5884269799999999   0.0721436000000000  0.0773590200000000  0.0884269800000000   0.4278564000000000  0.5773590200000001  0.4115730200000000   0.3583388200000000  0.0360155300000000  0.5752466800000000   0.1416611800000000  0.5360155300000000  0.9247533200000000   0.8304208100000000  0.2399526700000000  0.3273398800000000   0.6695791900000000  0.7399526700000000  0.1726601200000000   0.6695791900000000  0.2600473300000000  0.6726601200000000   0.8304208100000000  0.7600473300000000  0.8273398800000000   0.3304208100000000  0.7399526700000000  0.3273398800000000   0.1695791900000000  0.2399526700000000  0.1726601200000000   0.1695791900000000  0.7600473300000000  0.6726601200000000   0.3304208100000000  0.2600473300000000  0.8273398800000000   0.0000000000000000  0.7684709800000000  0.2500000000000000   0.0000000000000000  0.2315290200000000  0.7500000000000000   0.5000000000000000  0.2684709800000000  0.2500000000000000   0.5000000000000000  0.7315290200000000  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     1     4     4 0.000 0.000 0.000