# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c368e45f-8efc-4beb-b7de-e526dbb12bfa/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 SnO2 / Pbcn (60) / materials id 555487](https://mdr.nims.go.jp/datasets/4c8af966-52c5-4e58-b613-337fb8004ea6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  96</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 Sn O   1.0     4.7297750000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7774295799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.9650236400000001 Sn O  12  24Direct   0.9971433100000000  0.3472555800000000  0.9159767000000000   0.5028566900000000  0.1527444200000000  0.4159767000000000   0.0028566900000000  0.3472555800000000  0.5840233000000000   0.0000000000000000  0.0279029100000000  0.7500000000000000   0.9971433100000000  0.6527444200000000  0.4159767000000000   0.4971433100000000  0.8472555800000000  0.5840233000000000   0.4971433100000000  0.1527444200000000  0.0840233000000000   0.5000000000000000  0.4720970900000000  0.2500000000000000   0.5028566900000000  0.8472555800000000  0.9159767000000000   0.5000000000000000  0.5279029100000000  0.7500000000000000   0.0028566900000000  0.6527444200000000  0.0840233000000000   0.0000000000000000  0.9720970900000000  0.2500000000000000   0.2141277800000000  0.9274271100000000  0.3617877000000000   0.2716505900000000  0.1992843600000000  0.1945533400000000   0.7858722200000000  0.9274271100000000  0.1382123000000000   0.7095163200000000  0.1240277000000000  0.9708791200000000   0.2283494100000000  0.3007156400000000  0.6945533400000000   0.2858722200000000  0.4274271100000000  0.3617877000000000   0.7141277800000000  0.5725728900000000  0.6382123000000000   0.7904836800000000  0.3759723000000000  0.4708791200000000   0.7095163200000000  0.8759723000000000  0.4708791200000000   0.2095163200000000  0.6240277000000001  0.5291208800000000   0.2858722200000000  0.5725728900000000  0.8617877000000000   0.7141277800000000  0.4274271100000000  0.1382123000000000   0.2904836800000000  0.1240277000000000  0.5291208800000000   0.2904836800000000  0.8759723000000000  0.0291208800000000   0.7716505900000000  0.6992843600000000  0.3054466600000000   0.2141277800000000  0.0725728900000000  0.8617877000000000   0.7858722200000000  0.0725728900000000  0.6382123000000000   0.2716505900000000  0.8007156400000000  0.6945533400000000   0.7283494100000000  0.1992843600000000  0.3054466600000000   0.7716505900000000  0.3007156400000000  0.8054466600000000   0.7283494100000000  0.8007156400000000  0.8054466600000000   0.2095163200000000  0.3759723000000000  0.0291208800000000   0.7904836800000000  0.6240277000000001  0.9708791200000000   0.2283494100000000  0.6992843600000000  0.1945533400000000vasp-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     4     3     1 0.000 0.000 0.000