# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/32a34d9e-d0f1-4222-8191-4a4fd8ddc99a/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 Y5Tm11O24 / C2 (5) / materials id 759638](https://mdr.nims.go.jp/datasets/abdf8438-79d2-4b21-97b1-31877326e1fe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  10</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  22</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>  48</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 Y Tm O   1.0    14.7286688500000000    0.0000000000000000    0.0000319300000000     0.0000000000000000   10.4101093299999992    0.0000000000000000    -7.3639257000000002    0.0000000000000000    7.3570794299999998 Y Tm O  10  22  48Direct   0.2503673100000000  0.7495452499999999  0.2502054100000000   0.0000000000000000  0.9682059600000000  0.0000000000000000   0.7493063799999999  0.2507547200000000  0.7499050400000000   0.7506936200000001  0.7507547200000000  0.2500949600000000   0.7496326900000000  0.7495452499999999  0.7497945900000000   0.7503673100000000  0.2495452500000000  0.2502054100000000   0.5000000000000000  0.4682059600000000  0.0000000000000000   0.2493063800000000  0.7507547200000000  0.7499050400000000   0.2506936200000000  0.2507547200000000  0.2500949600000000   0.2496326900000000  0.2495452500000000  0.7497945900000000   0.0329973100000000  0.7495781500000001  0.2832875800000000   0.9670026900000001  0.7495781500000001  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0.7496913700000001  0.9998906100000000  0.4667583000000000   0.9675301600000000  0.2505778600000000  0.2180292000000000   0.0324698400000000  0.2505778600000000  0.7819708000000000   0.0000000000000000  0.0325236400000000  0.5000000000000000   0.8491914000000000  0.6076058100000000  0.4794522800000000   0.6521130200000000  0.3906830000000000  0.2836643200000000   0.8804918600000000  0.1500589300000000  0.5229400400000002   0.8792693499999999  0.8489364800000000  0.0233540700000000   0.8803699200000000  0.3493772400000000  0.7383698900000000   0.8811117100000000  0.6501217300000000  0.2389959000000000   0.8478869800000000  0.8906830000000000  0.7163356800000000   0.6508086000000000  0.1076058100000000  0.5205477199999999   0.8924138100000000  0.6194598499999999  0.7928579400000000   0.1074562700000000  0.8805261000000000  0.5078917600000000   0.6092125900000001  0.6212067200000000  0.0080460800000000   0.3924371800000000  0.8804320300000000  0.2929621600000000   0.3907874100000000  0.6212067200000000  0.9919539200000000   0.8925437300000000  0.8805261000000000  0.4921082400000000   0.6075628200000001  0.8804320300000000  0.7070378399999999   0.1075861900000000  0.6194598499999999  0.2071420600000000   0.8499344100000000  0.3930073300000000  0.9803672200000000   0.6501590700000000  0.6075657700000000  0.7803641299999999   0.6196300800000001  0.8493772400000000  0.2616301100000000   0.6188882900000000  0.1501217300000000  0.7610041000000000   0.6195081400000000  0.6500589299999999  0.4770599600000000   0.6207306500000001  0.3489364800000000  0.9766459300000000   0.6500655900000001  0.8930073300000000  0.0196327800000000   0.8498409300000000  0.1075657700000000  0.2196358700000000   0.3491914000000000  0.1076058100000000  0.4794522800000000   0.1521130200000000  0.8906830000000000  0.2836643200000000   0.3804918600000000  0.6500589299999999  0.5229400400000002   0.3792693500000000  0.3489364800000000  0.0233540700000000   0.3803699200000000  0.8493772400000000  0.7383698900000000   0.3811117100000000  0.1501217300000000  0.2389959000000000   0.3478869800000000  0.3906830000000000  0.7163356800000000   0.1508086000000000  0.6076058100000000  0.5205477199999999   0.3924138100000000  0.1194598500000000  0.7928579400000000   0.6074562700000000  0.3805261000000000  0.5078917600000000   0.1092125900000000  0.1212067200000000  0.0080460800000000   0.8924371799999999  0.3804320300000000  0.2929621600000000   0.8907874099999999  0.1212067200000000  0.9919539200000000   0.3925437300000000  0.3805261000000000  0.4921082400000000   0.1075628200000000  0.3804320300000000  0.7070378399999999   0.6075861900000000  0.1194598500000000  0.2071420600000000   0.3499344100000000  0.8930073300000000  0.9803672200000000   0.1501590700000000  0.1075657700000000  0.7803641299999999   0.1196300800000000  0.3493772400000000  0.2616301100000000   0.1188882900000000  0.6501217300000000  0.7610041000000000   0.1195081400000000  0.1500589300000000  0.4770599600000000   0.1207306500000000  0.8489364800000000  0.9766459300000000   0.1500655900000000  0.3930073300000000  0.0196327800000000   0.3498409300000000  0.6075657700000000  0.2196358700000000vasp-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     3 0.000 0.000 0.000