# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/462953e5-3e89-4035-aa9a-efe50b7453b8/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 Zn3(BO3)2 / C2/c (15) / materials id 542833](https://mdr.nims.go.jp/datasets/8f1a0f4c-be28-4a67-a60e-243ff1cfb3af)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 4 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 24Zn 65.39000000 12.00000000 PAW_PBE Zn 06Sep2000 16B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 48O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 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 Zn B O 1.0 23.7595065000000005 0.0000000000000000 -0.0389916200000000 0.0000000000000000 5.0467701299999996 0.0000000000000000 -1.9238498200000000 0.0000000000000000 8.2013611100000006 Zn B O 24 16 48Direct 0.3730235500000000 0.1833586400000000 0.6204866900000000 0.1269764500000000 0.6833586400000000 0.8795133100000000 0.1269764500000000 0.3166413600000000 0.3795133100000000 0.3730235500000000 0.8166413600000000 0.1204866900000000 0.4497557000000000 0.6767549100000000 0.8222517400000000 0.0502443000000000 0.1767549100000000 0.6777482600000000 0.0502443000000000 0.8232450900000000 0.1777482600000000 0.4497557000000000 0.3232450900000000 0.3222517400000000 0.2910477200000000 0.1919822800000000 0.2895763800000000 0.2089522800000000 0.6919822799999999 0.2104236200000000 0.2089522800000000 0.3080177200000000 0.7104236200000000 0.2910477200000000 0.8080177200000001 0.7895763800000000 0.8730235500000000 0.6833586400000000 0.6204866900000000 0.6269764500000000 0.1833586400000000 0.8795133100000000 0.6269764500000000 0.8166413600000000 0.3795133100000000 0.8730235500000000 0.3166413600000000 0.1204866900000000 0.9497557000000000 0.1767549100000000 0.8222517400000000 0.5502443000000000 0.6767549100000000 0.6777482600000000 0.5502443000000000 0.3232450900000000 0.1777482600000000 0.9497557000000000 0.8232450900000000 0.3222517400000000 0.7910477200000000 0.6919822799999999 0.2895763800000000 0.7089522800000000 0.1919822800000000 0.2104236200000000 0.7089522800000000 0.8080177200000001 0.7104236200000000 0.7910477200000000 0.3080177200000000 0.7895763800000000 0.0655963400000000 0.3219390800000000 0.0378514200000000 0.4344036600000000 0.8219390799999999 0.4621485800000000 0.4344036600000000 0.1780609200000000 0.9621485800000000 0.0655963400000000 0.6780609200000001 0.5378514200000000 0.3129296100000000 0.6859937000000000 0.4809086800000000 0.1870703900000000 0.1859937000000000 0.0190913200000000 0.1870703900000000 0.8140063000000000 0.5190913200000000 0.3129296100000000 0.3140063000000000 0.9809086800000000 0.5655963399999999 0.8219390799999999 0.0378514200000000 0.9344036600000000 0.3219390800000000 0.4621485800000000 0.9344036600000000 0.6780609200000001 0.9621485800000000 0.5655963399999999 0.1780609200000000 0.5378514200000000 0.8129296100000000 0.1859937000000000 0.4809086800000000 0.6870703899999999 0.6859937000000000 0.0190913200000000 0.6870703899999999 0.3140063000000000 0.5190913200000000 0.8129296100000000 0.8140063000000000 0.9809086800000000 0.0363738800000000 0.1960873200000000 0.8990561300000000 0.4636261200000000 0.6960873200000000 0.6009438700000000 0.4636261200000000 0.3039126800000000 0.1009438700000000 0.0363738800000000 0.8039126800000000 0.3990561300000000 0.4187354200000000 0.0865625000000000 0.4592888600000000 0.0812645800000000 0.5865625000000000 0.0407111400000000 0.0812645800000000 0.4134375000000000 0.5407111400000000 0.4187354200000000 0.9134375000000000 0.9592888600000000 0.4191229500000000 0.3206770800000000 0.8188938400000000 0.0808770500000000 0.8206770800000001 0.6811061600000000 0.0808770500000000 0.1793229200000000 0.1811061600000000 0.4191229500000000 0.6793229199999999 0.3188938400000000 0.3375478900000000 0.8249492000000000 0.6223785900000001 0.1624521100000000 0.3249492000000000 0.8776214100000000 0.1624521100000000 0.6750508000000000 0.3776214100000000 0.3375478900000000 0.1750508000000000 0.1223785900000000 0.2157020500000000 0.3169319600000000 0.1589412700000000 0.2842979500000000 0.8169319600000000 0.3410587300000000 0.2842979500000000 0.1830680400000000 0.8410587300000000 0.2157020500000000 0.6830680400000000 0.6589412700000000 0.3159386600000000 0.4129174800000000 0.4800862000000000 0.1840613400000000 0.9129174799999999 0.0199138000000000 0.1840613400000000 0.0870825200000000 0.5199138000000000 0.3159386600000000 0.5870825200000001 0.9800862000000000 0.5363738800000000 0.6960873200000000 0.8990561300000000 0.9636261200000000 0.1960873200000000 0.6009438700000000 0.9636261200000000 0.8039126800000000 0.1009438700000000 0.5363738800000000 0.3039126800000000 0.3990561300000000 0.9187354200000000 0.5865625000000000 0.4592888600000000 0.5812645800000000 0.0865625000000000 0.0407111400000000 0.5812645800000000 0.9134375000000000 0.5407111400000000 0.9187354200000000 0.4134375000000000 0.9592888600000000 0.9191229500000000 0.8206770800000001 0.8188938400000000 0.5808770500000000 0.3206770800000000 0.6811061600000000 0.5808770500000000 0.6793229199999999 0.1811061600000000 0.9191229500000000 0.1793229200000000 0.3188938400000000 0.8375478900000000 0.3249492000000000 0.6223785900000001 0.6624521100000000 0.8249492000000000 0.8776214100000000 0.6624521100000000 0.1750508000000000 0.3776214100000000 0.8375478900000000 0.6750508000000000 0.1223785900000000 0.7157020500000000 0.8169319600000000 0.1589412700000000 0.7842979500000000 0.3169319600000000 0.3410587300000000 0.7842979500000000 0.6830680400000000 0.8410587300000000 0.7157020500000000 0.1830680400000000 0.6589412700000000 0.8159386600000000 0.9129174799999999 0.4800862000000000 0.6840613400000000 0.4129174800000000 0.0199138000000000 0.6840613400000000 0.5870825200000001 0.5199138000000000 0.8159386600000000 0.0870825200000000 0.9800862000000000vasp-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 2 0.000 0.000 0.000