# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0522d878-18fd-4866-ac5f-55da847aa494/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 Sc2(SeO4)3 / P2_1/c (14) / materials id 11673](https://mdr.nims.go.jp/datasets/69f5b22b-d7a0-4541-964c-bdaae3059cd0)

## 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>  16</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 Sc Se   1.0     8.9341341500000002    0.0000000000000000    0.0186055200000000     0.0000000000000000    9.2368802500000005    0.0000000000000000    -8.7374421899999994    0.0000000000000000   12.5042324300000001 O Sc Se  48   8  12Direct   0.9854138800000000  0.6238596500000000  0.5762142600000000   0.0145861200000000  0.1238596500000000  0.9237857400000000   0.0145861200000000  0.3761403500000000  0.4237857400000000   0.9854138800000000  0.8761403500000000  0.0762142600000000   0.8749075400000000  0.3704060100000000  0.9342437500000000   0.1250924600000000  0.8704060100000000  0.5657562500000000   0.1250924600000000  0.6295939900000000  0.0657562500000000   0.8749075400000000  0.1295939900000000  0.4342437500000000   0.7600315900000000  0.6678508599999999  0.9429061000000000   0.2399684100000000  0.1678508600000000  0.5570938999999999   0.2399684100000000  0.3321491400000000  0.0570939000000000   0.7600315900000000  0.8321491400000001  0.4429061000000000   0.9659964900000000  0.8121726900000000  0.8942778500000000   0.0340035100000000  0.3121726900000000  0.6057221500000001   0.0340035100000000  0.1878273100000000  0.1057221500000000   0.9659964900000000  0.6878273100000001  0.3942778500000000   0.3951363800000000  0.9988195100000000  0.7592501700000001   0.3185346100000000  0.5765947000000000  0.5454918300000000   0.6814653900000001  0.4234053000000000  0.4545081700000000   0.3185346100000000  0.9234053000000000  0.0454918300000000   0.3898405300000000  0.9180197200000000  0.3182913400000000   0.6101594699999999  0.4180197200000000  0.1817086600000000   0.6101594699999999  0.0819802800000000  0.6817086600000000   0.3898405300000000  0.5819802800000000  0.8182913400000000   0.3390593300000000  0.9116636900000000  0.4765374300000000   0.6609406700000000  0.4116636900000000  0.0234625700000000   0.6609406700000000  0.0883363100000000  0.5234625700000000   0.3390593300000000  0.5883363100000000  0.9765374300000000   0.2026168300000000  0.7017219100000001  0.3262498300000000   0.7973831700000000  0.2017219100000000  0.1737501700000000   0.7973831700000000  0.2982780900000000  0.6737501699999999   0.2026168300000000  0.7982780899999999  0.8262498300000000   0.9432723400000000  0.4749045000000000  0.2240963300000000   0.0567276600000000  0.9749045000000000  0.2759036700000000   0.0567276600000000  0.5250954999999999  0.7759036699999999   0.9432723400000000  0.0250955000000000  0.7240963300000001   0.3334031800000000  0.3946017900000000  0.3993548200000000   0.6665968200000000  0.8946017900000000  0.1006451800000000   0.6665968200000000  0.6053982099999999  0.6006451800000000   0.3334031800000000  0.1053982100000000  0.8993548200000000   0.4631036500000000  0.2176326500000000  0.3149705800000000   0.5368963500000000  0.7176326500000000  0.1850294200000000   0.5368963500000000  0.7823673500000000  0.6850294200000000   0.4631036500000000  0.2823673500000000  0.8149705800000000   0.3951363800000000  0.5011804900000000  0.2592501700000000   0.6048636199999999  0.0011804900000000  0.2407498300000000   0.6048636199999999  0.4988195100000000  0.7407498299999999   0.6814653900000001  0.0765947000000000  0.9545081700000000   0.8678281800000001  0.4682800500000000  0.6151272800000001   0.1321718200000000  0.9682800499999999  0.8848727199999999   0.1321718200000000  0.5317199500000001  0.3848727200000000   0.8678281800000001  0.0317199500000000  0.1151272800000000   0.3684835500000000  0.9668251200000000  0.6169432400000000   0.6315164500000000  0.4668251200000000  0.8830567600000000   0.6315164500000000  0.0331748800000000  0.3830567600000000   0.3684835500000000  0.5331748800000000  0.1169432400000000   0.9589327700000000  0.7471503100000000  0.9932061500000000   0.0410672300000000  0.2471503100000000  0.5067938500000000   0.0410672300000000  0.2528496900000000  0.0067938500000000   0.9589327700000000  0.7528496900000000  0.4932061500000000   0.4677620200000000  0.1165047800000000  0.8570237400000000   0.5322379800000000  0.6165047800000000  0.6429762600000000   0.5322379800000000  0.8834952200000000  0.1429762600000000   0.4677620200000000  0.3834952200000000  0.3570237400000000   0.2450699400000000  0.6227591100000001  0.8488844600000001   0.7549300600000000  0.1227591100000000  0.6511155399999999   0.7549300600000000  0.3772408900000000  0.1511155400000000   0.2450699400000000  0.8772408899999999  0.3488844600000000vasp-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     2 0.000 0.000 0.000