httk.iface.platon_if module¶
This module is a mess and in need of heavy cleanup.
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httk.iface.platon_if.
platon_lis_to_struct_broken
(ioa)[source]¶ Example input format:
============ ====================================================== Crystal Data ================================================================ ============ Input Cell (Lattice Type: P) - Temp = 0K Reduced Cell (Acta Cryst.(1976),A32,297-298) --------------------------------------------------------------------------------- ------------------------------------------------ a = 3.47100 Angstrom alpha = 90 Degree a = 3.471 alpha = 90.00 V = 79.6 b = 3.47100 beta = 90 b = 3.471 beta = 90.00 c = 6.60300 gamma = 90 c = 6.603 gamma = 90.00 ... ------------------------------------------------------------------------------------------------------------------------------------ Flags Label Fractional Coordinates (x,y,z) Orthogonal Coordinates (XO,YO,ZO) Site SSN*SSOF = S.O.F Move Type ------------------------------------------------------------------------------------------------------------------------------------ - Ag(1) 1/4 1/4 0.61200 0.8677 0.8677 4.0410 4mm 8 1/8 1 - Met - Zr(2) 1/4 1/4 0.13700 0.8677 0.8677 0.9046 4mm 8 1/8 1 - Met - Ag(1)a -1/4 -1/4 -0.61200 -0.8677 -0.8677 -4.0410 4mm 8 1/8 1 5.455 Met - Zr(2)a -1/4 -1/4 -0.13700 -0.8677 -0.8677 -0.9046 4mm 8 1/8 1 5.455 Met - Ag(1)b -1/4 -1/4 0.38800 -0.8678 -0.8678 2.5620 4mm 8 1/8 1 5.456 Met - Zr(2)b -1/4 -1/4 0.86300 -0.8678 -0.8678 5.6984 4mm 8 1/8 1 5.456 Met - Ag(1)c -1/4 3/4 -0.61200 -0.8677 2.6033 -4.0410 4mm 8 1/8 1 5.465 Met - Zr(2)c -1/4 3/4 -0.13700 -0.8678 2.6033 -0.9046 4mm 8 1/8 1 5.465 Met - Ag(1)d -1/4 3/4 0.38800 -0.8678 2.6033 2.5620 4mm 8 1/8 1 5.466 Met - Zr(2)d -1/4 3/4 0.86300 -0.8678 2.6032 5.6984 4mm 8 1/8 1 5.466 Met - Ag(1)e 3/4 -1/4 -0.61200 2.6033 -0.8677 -4.0410 4mm 8 1/8 1 5.555 Met - Zr(2)e 3/4 -1/4 -0.13700 2.6033 -0.8677 -0.9046 4mm 8 1/8 1 5.555 Met - Ag(1)f 3/4 -1/4 0.38800 2.6033 -0.8678 2.5620 4mm 8 1/8 1 5.556 Met - Zr(2)f 3/4 -1/4 0.86300 2.6032 -0.8678 5.6984 4mm 8 1/8 1 5.556 Met - Ag(1)g 3/4 3/4 -0.61200 2.6033 2.6033 -4.0410 4mm 8 1/8 1 5.565 Met - Zr(2)g 3/4 3/4 -0.13700 2.6033 2.6033 -0.9046 4mm 8 1/8 1 5.565 Met - Ag(1)h 3/4 3/4 0.38800 2.6033 2.6033 2.5620 4mm 8 1/8 1 5.566 Met - Zr(2)h 3/4 3/4 0.86300 2.6032 2.6032 5.6984 4mm 8 1/8 1 5.566 Met ====================================================================================================================================
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httk.iface.platon_if.
platon_lis_to_struct_broken2
(ioa)[source]¶ Example input:
============ ====================================================== Crystal Data ================================================================ ============ Input Cell (Lattice Type: P) - Temp = 0K Reduced Cell (Acta Cryst.(1976),A32,297-298) --------------------------------------------------------------------------------- ------------------------------------------------ a = 3.47100 Angstrom alpha = 90 Degree a = 3.471 alpha = 90.00 V = 79.6 b = 3.47100 beta = 90 b = 3.471 beta = 90.00 c = 6.60300 gamma = 90 c = 6.603 gamma = 90.00 ... ==================================================================================================================================== 10.0 Angstrom Coordination Sphere Around Atom I = Ag(1) [ARU = 1555.01] 1/4 1/4 0.61200 0.8677 0.8677 4.0410 ------------------------------------------------------------------------------------------------------------------------------------ Nr d(I,J) To Atom J Symm_Oper. on Atom J ARU(J) Type Phi Mu X Y Z XO YO ZO ------------------------------------------------------------------------------------------------------------------------------------ 1 2.9615 -- Zr(4) [ = ] Intra-135.00 34.03 -1/4 -1/4 0.86300 -0.8678 -0.8678 5.6984 2 2.9615 -- Zr(4)n [1+x,1+y,z = 1665.01] Intra 45.00 34.03 3/4 3/4 0.86300 2.6032 2.6032 5.6984 3 2.9615 -- Zr(4)j [x,1+y,z = 1565.01] Intra 135.00 34.03 -1/4 3/4 0.86300 -0.8678 2.6032 5.6984 4 2.9615 -- Zr(4)l [1+x,y,z = 1655.01] Intra -45.00 34.03 3/4 -1/4 0.86300 2.6032 -0.8678 5.6984 5 3.1364 -- Zr(3) [ = ] Intra 0.00 -90.00 1/4 1/4 0.13700 0.8677 0.8677 0.9046
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httk.iface.platon_if.
platon_sites_to_styin
(ioa, sites, cell)[source]¶ Example input:
P 4 B M 5.5179 5.5179 3.9073 90.0000 90.0000 90.0000 Bi1 0.50000 0.00000 0.54500 0.50000 Ti1 0.00000 0.00000 0.00000 Na1 0.50000 0.00000 0.54500 0.50000 O1 0.00000 0.00000 0.51000 O2 0.72900 0.22900 0.01500 END END
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httk.iface.platon_if.
platon_styin_to_sgstruct
(ioa)[source]¶ Example input:
F -4 3 M id=[0] dblock_code=[44325-ICSD] formula= 5.5000 5.5000 5.5000 90.0000 90.0000 90.0000 N Sb1 0.25000 0.25000 0.25000 Al1 0.00000 0.00000 0.00000 END END
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httk.iface.platon_if.
platon_styout_to_sgstruct
(ioa)[source]¶ Example input:
Results for id=[0] dblock_code=[44325-I New: F-43m ===================================================== Pearson code : cF 8 Sb 4.0 Al 4.0 Cell parameters : 7.7782 7.7782 7.7782 90.000 90.000 90.000 Space group symbol : F -4 3 m Number in IT : 216 Setting x,y,z Origin ( 0.0000 0.0000 0.0000) Gamma = 0.4330 Al1 4(c) 1/4 1/4 1/4 Al 1 Sb1 4(a) 0 0 0 Sb 1 Wyckoff sequence : c a Volume of Unit Cell : 470.5842 OTHER Standardization with Similar Gamma : Setting -x,-y,-z Origin ( 0.7500 0.7500 0.7500) Gamma = 0.4330 Sb1 4(c) 1/4 1/4 1/4 Sb 1 Al1 4(a) 0 0 0 Al 1 Wyckoff sequence : c a Volume of Unit Cell : 470.5842
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httk.iface.platon_if.
platon_styout_to_structure
(ioa, based_on_struct=None)[source]¶ Example input:
Results for id=[0] dblock_code=[44325-I New: F-43m ===================================================== Pearson code : cF 8 Sb 4.0 Al 4.0 Cell parameters : 7.7782 7.7782 7.7782 90.000 90.000 90.000 Space group symbol : F -4 3 m Number in IT : 216 Setting x,y,z Origin ( 0.0000 0.0000 0.0000) Gamma = 0.4330 Al1 4(c) 1/4 1/4 1/4 Al 1 Sb1 4(a) 0 0 0 Sb 1 Wyckoff sequence : c a Volume of Unit Cell : 470.5842 OTHER Standardization with Similar Gamma : Setting -x,-y,-z Origin ( 0.7500 0.7500 0.7500) Gamma = 0.4330 Sb1 4(c) 1/4 1/4 1/4 Sb 1 Al1 4(a) 0 0 0 Al 1 Wyckoff sequence : c a Volume of Unit Cell : 470.5842