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Crystal structures of apatite-like compounds obtained by DFT calculations
Dec 5, 2024 - SPM&RS Centre
Ihor Sukhenko, 2024, "Crystal structures of apatite-like compounds obtained by DFT calculations", https://doi.org/10.48788/DVUA/5WRRGG, DataverseUA, V1
Сalculations of the crystal structures of apatite-like compounds with isomorphic substitution were performed.
Pb10AsO46F2.cif
Dec 5, 2024 - Crystal structures of apatite-like compounds obtained by DFT calculations
chemical/x-cif - 3.9 KB - MD5: 75e952f50f8dbc2242f3abf4ef6b7c39
Data
Calculations of the crystal structure
Pb10AsO46F2.txt
Dec 5, 2024 - Crystal structures of apatite-like compounds obtained by DFT calculations
Plain Text - 652 B - MD5: a6919d5f29d34b576e3d09fbd0b2901f
DataDocumentation
text file contains data on the parameters of the calculations for Pb10AsO46F2
Pb10PO46O.cif
Dec 5, 2024 - Crystal structures of apatite-like compounds obtained by DFT calculations
chemical/x-cif - 3.8 KB - MD5: 10eca3e572ec3cb63bb6f3c5657318b3
Data
Calculations of the crystal structure
Pb10PO46O.txt
Dec 5, 2024 - Crystal structures of apatite-like compounds obtained by DFT calculations
Plain Text - 650 B - MD5: 2c8586b8bb94725a445988d7948adbae
text file contains data on the parameters of the calculations for Pb10PO46O
Pb10VO46Br2.cif
Dec 5, 2024 - Crystal structures of apatite-like compounds obtained by DFT calculations
chemical/x-cif - 3.8 KB - MD5: 3edb266fef1057ce369dd0c6b121516f
Data
Calculations of the crystal structure
Pb10VO46Br2.txt
Dec 5, 2024 - Crystal structures of apatite-like compounds obtained by DFT calculations
Plain Text - 652 B - MD5: 421096d1316cce0401e72a0336da5372
DataDocumentation
text file contains data on the parameters of the calculations for Pb10VO46Br2
Pb10VO46F2.cif
Dec 5, 2024 - Crystal structures of apatite-like compounds obtained by DFT calculations
chemical/x-cif - 3.8 KB - MD5: fb8d69522792676bb5651f65fd6472fa
Data
Calculations of the crystal structure
Pb10VO46F2.txt
Dec 5, 2024 - Crystal structures of apatite-like compounds obtained by DFT calculations
Plain Text - 651 B - MD5: 40a97d9d24f694440932b23440b16fcc
DataDocumentation
text file contains data on the parameters of the calculations for Pb10VO46F2
Pb10VO46O.cif
Dec 5, 2024 - Crystal structures of apatite-like compounds obtained by DFT calculations
chemical/x-cif - 3.8 KB - MD5: 04d020e4fee25288a530389e9c58f81b
Data
Calculations of the crystal structure
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