# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/500d2453-f1d8-4768-bc60-4bfcbe166214/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 Th2Cu(PO4)3 / C2/c (15) / materials id 6698](https://mdr.nims.go.jp/datasets/f0dc9512-09a0-49b6-99f3-da91bddcf6fc) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 96O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 24P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 8Cu 63.54600000 17.00000000 PAW_PBE Cu_pv 06Sep2000 16Th 232.03900000 12.00000000 PAW_PBE Th 07Sep2000 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 P Cu Th 1.0 21.9998609999999992 0.0000000000000000 -0.0782700700000000 0.0000000000000000 6.7302000000000000 0.0000000000000000 -2.1135954400000001 0.0000000000000000 6.7030181300000002 O P Cu Th 48 12 4 8Direct 0.9470638500000000 0.0149681600000000 0.2851891200000000 0.5529361500000001 0.5149681600000000 0.2148108800000000 0.5529361500000001 0.4850318400000000 0.7148108799999999 0.9470638500000000 0.9850318400000000 0.7851891200000000 0.9647357000000000 0.2783013400000000 0.0695822400000000 0.5352643000000000 0.7783013400000001 0.4304177600000000 0.5352643000000000 0.2216986600000000 0.9304177600000000 0.9647357000000000 0.7216986599999999 0.5695822400000000 0.6711198400000000 0.3133960600000000 0.8609389500000000 0.8288801600000000 0.8133960600000000 0.6390610500000000 0.8288801600000000 0.1866039400000000 0.1390610500000000 0.6711198400000000 0.6866039400000000 0.3609389500000000 0.6457630000000000 0.0160146800000000 0.1751470600000000 0.8542370000000000 0.5160146799999998 0.3248529400000000 0.8542370000000000 0.4839853200000000 0.8248529400000000 0.6457630000000000 0.9839853200000001 0.6751470600000000 0.6526871700000000 0.6853006200000000 0.0035605900000000 0.8473128300000000 0.1853006200000000 0.4964394100000000 0.8473128300000000 0.8146993800000000 0.9964394100000000 0.6526871700000000 0.3146993800000000 0.5035605900000000 0.7525667600000000 0.8540912300000000 0.2227188300000000 0.7474332400000000 0.3540912300000000 0.2772811700000000 0.7474332400000000 0.6459087700000000 0.7772811700000000 0.7525667600000000 0.1459087700000000 0.7227188300000000 0.4470638500000000 0.5149681600000000 0.2851891200000000 0.0529361500000000 0.0149681600000000 0.2148108800000000 0.0529361500000000 0.9850318400000000 0.7148108799999999 0.4470638500000000 0.4850318400000000 0.7851891200000000 0.4647357000000000 0.7783013400000001 0.0695822400000000 0.0352643000000000 0.2783013400000000 0.4304177600000000 0.0352643000000000 0.7216986599999999 0.9304177600000000 0.4647357000000000 0.2216986600000000 0.5695822400000000 0.1711198400000000 0.8133960600000000 0.8609389500000000 0.3288801600000000 0.3133960600000000 0.6390610500000000 0.3288801600000000 0.6866039400000000 0.1390610500000000 0.1711198400000000 0.1866039400000000 0.3609389500000000 0.1457630000000000 0.5160146799999998 0.1751470600000000 0.3542370000000000 0.0160146800000000 0.3248529400000000 0.3542370000000000 0.9839853200000001 0.8248529400000000 0.1457630000000000 0.4839853200000000 0.6751470600000000 0.1526871700000000 0.1853006200000000 0.0035605900000000 0.3473128300000000 0.6853006200000000 0.4964394100000000 0.3473128300000000 0.3146993800000000 0.9964394100000000 0.1526871700000000 0.8146993800000000 0.5035605900000000 0.2525667600000000 0.3540912300000000 0.2227188300000000 0.2474332400000000 0.8540912300000000 0.2772811700000000 0.2474332400000000 0.1459087700000000 0.7772811700000000 0.2525667600000000 0.6459087700000000 0.7227188300000000 0.5000000000000000 0.6421862300000001 0.2500000000000000 0.5000000000000000 0.3578137700000000 0.7500000000000000 0.6817364800000000 0.1810882600000000 0.6926695800000000 0.8182635200000000 0.6810882600000000 0.8073304200000000 0.8182635200000000 0.3189117400000000 0.3073304200000000 0.6817364800000000 0.8189117400000000 0.1926695800000000 0.0000000000000000 0.1421862300000000 0.2500000000000000 0.0000000000000000 0.8578137700000000 0.7500000000000000 0.1817364800000000 0.6810882600000000 0.6926695800000000 0.3182635200000000 0.1810882600000000 0.8073304200000000 0.3182635200000000 0.8189117400000000 0.3073304200000000 0.1817364800000000 0.3189117400000000 0.1926695800000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.8604061199999999 0.1437850100000000 0.8471471300000000 0.6395938800000001 0.6437850100000000 0.6528528700000000 0.6395938800000001 0.3562149900000000 0.1528528700000000 0.8604061199999999 0.8562149900000000 0.3471471300000000 0.3604061200000000 0.6437850100000000 0.8471471300000000 0.1395938800000000 0.1437850100000000 0.6528528700000000 0.1395938800000000 0.8562149900000000 0.1528528700000000 0.3604061200000000 0.3562149900000000 0.3471471300000000vasp-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 3 3 0.000 0.000 0.000