forked from lijiext/lammps
117 lines
7.2 KiB
Plaintext
117 lines
7.2 KiB
Plaintext
!BIOSYM molecular_data 4
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!Date: Sat Sep 28 14:53:25 2013 Materials Studio Generated MDF file
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#topology
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@column 1 element
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@column 2 atom_type
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@column 3 charge_group
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@column 4 isotope
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@column 5 formal_charge
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@column 6 charge
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@column 7 switching_atom
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@column 8 oop_flag
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@column 9 chirality_flag
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@column 10 occupancy
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@column 11 xray_temp_factor
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@column 12 connections
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@molecule Molecule
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XXXX_1:O1 O o ? 0 1- -0.5867 0 0 8 1.0000 0.0000 P1
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XXXX_1:O2 O o ? 0 1- -0.5877 0 0 8 1.0000 0.0000 P5
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XXXX_1:O3 O o ? 0 1- -0.5880 0 0 8 1.0000 0.0000 P9
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XXXX_1:O4 O o ? 0 1- -0.5692 0 0 8 1.0000 0.0000 P1
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XXXX_1:O5 O o ? 0 1- -0.5678 0 0 8 1.0000 0.0000 P2
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XXXX_1:O6 O o ? 0 1- -0.5689 0 0 8 1.0000 0.0000 P3
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XXXX_1:O7 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P1
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XXXX_1:O8 O o ? 0 1- -0.5975 0 0 8 1.0000 0.0000 P2
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XXXX_1:O9 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P3
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XXXX_1:O10 O o ? 0 1- -0.5850 0 0 8 1.0000 0.0000 P1
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XXXX_1:O11 O o ? 0 1- -0.5761 0 0 8 1.0000 0.0000 P2
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XXXX_1:O12 O o ? 0 1- -0.5864 0 0 8 1.0000 0.0000 P3
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XXXX_1:Ca1 Ca ca+ ? 0 2+ 1.2549 0 0 8 1.0000 0.0000
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XXXX_1:Ca2 Ca ca+ ? 0 2+ 1.2543 0 0 8 1.0000 0.0000
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XXXX_1:Ca3 Ca ca+ ? 0 2+ 1.2171 0 0 8 1.0000 0.0000
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XXXX_1:Ca4 Ca ca+ ? 0 2+ 1.2161 0 0 8 1.0000 0.0000
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XXXX_1:Ca5 Ca ca+ ? 0 2+ 1.2165 0 0 8 1.0000 0.0000
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XXXX_1:P1 P p ? 0 1+ 0.4795 0 0 8 1.0000 0.0000 O4 O7 O1 O10
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XXXX_1:P2 P p ? 0 1+ 0.4810 0 0 8 1.0000 0.0000 O8 O15 O5 O11
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XXXX_1:P3 P p ? 0 1+ 0.4788 0 0 8 1.0000 0.0000 O12 O29 O6 O9
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XXXX_1:O13 O o ? 0 1- -0.8653 0 0 8 1.0000 0.0000 H1
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XXXX_1:H1 H ho ? 0 0 0.2657 0 0 8 1.0000 0.0000 O13
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XXXX_1:O14 O o ? 0 1- -0.5867 0 0 8 1.0000 0.0000 P4
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XXXX_1:O15 O o ? 0 1- -0.5877 0 0 8 1.0000 0.0000 P2
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XXXX_1:O16 O o ? 0 1- -0.5880 0 0 8 1.0000 0.0000 P12
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XXXX_1:O17 O o ? 0 1- -0.5692 0 0 8 1.0000 0.0000 P4
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XXXX_1:O18 O o ? 0 1- -0.5678 0 0 8 1.0000 0.0000 P5
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XXXX_1:O19 O o ? 0 1- -0.5689 0 0 8 1.0000 0.0000 P6
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XXXX_1:O20 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P4
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XXXX_1:O21 O o ? 0 1- -0.5975 0 0 8 1.0000 0.0000 P5
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XXXX_1:O22 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P6
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XXXX_1:O23 O o ? 0 1- -0.5850 0 0 8 1.0000 0.0000 P4
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XXXX_1:O24 O o ? 0 1- -0.5761 0 0 8 1.0000 0.0000 P5
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XXXX_1:O25 O o ? 0 1- -0.5864 0 0 8 1.0000 0.0000 P6
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XXXX_1:Ca6 Ca ca+ ? 0 2+ 1.2549 0 0 8 1.0000 0.0000
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XXXX_1:Ca7 Ca ca+ ? 0 2+ 1.2543 0 0 8 1.0000 0.0000
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XXXX_1:Ca8 Ca ca+ ? 0 2+ 1.2171 0 0 8 1.0000 0.0000
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XXXX_1:Ca9 Ca ca+ ? 0 2+ 1.2161 0 0 8 1.0000 0.0000
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XXXX_1:Ca10 Ca ca+ ? 0 2+ 1.2165 0 0 8 1.0000 0.0000
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XXXX_1:P4 P p ? 0 1+ 0.4795 0 0 8 1.0000 0.0000 O17 O20 O14 O23
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XXXX_1:P5 P p ? 0 1+ 0.4810 0 0 8 1.0000 0.0000 O21 O2 O18 O24
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XXXX_1:P6 P p ? 0 1+ 0.4788 0 0 8 1.0000 0.0000 O25 O42 O19 O22
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XXXX_1:O26 O o ? 0 1- -0.8653 0 0 8 1.0000 0.0000 H2
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XXXX_1:H2 H ho ? 0 0 0.2657 0 0 8 1.0000 0.0000 O26
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XXXX_1:O27 O o ? 0 1- -0.5867 0 0 8 1.0000 0.0000 P7
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XXXX_1:O28 O o ? 0 1- -0.5877 0 0 8 1.0000 0.0000 P11
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XXXX_1:O29 O o ? 0 1- -0.5880 0 0 8 1.0000 0.0000 P3
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XXXX_1:O30 O o ? 0 1- -0.5692 0 0 8 1.0000 0.0000 P7
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XXXX_1:O31 O o ? 0 1- -0.5678 0 0 8 1.0000 0.0000 P8
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XXXX_1:O32 O o ? 0 1- -0.5689 0 0 8 1.0000 0.0000 P9
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XXXX_1:O33 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P7
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XXXX_1:O34 O o ? 0 1- -0.5975 0 0 8 1.0000 0.0000 P8
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XXXX_1:O35 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P9
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XXXX_1:O36 O o ? 0 1- -0.5850 0 0 8 1.0000 0.0000 P7
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XXXX_1:O37 O o ? 0 1- -0.5761 0 0 8 1.0000 0.0000 P8
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XXXX_1:O38 O o ? 0 1- -0.5864 0 0 8 1.0000 0.0000 P9
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XXXX_1:Ca11 Ca ca+ ? 0 2+ 1.2549 0 0 8 1.0000 0.0000
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XXXX_1:Ca12 Ca ca+ ? 0 2+ 1.2543 0 0 8 1.0000 0.0000
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XXXX_1:Ca13 Ca ca+ ? 0 2+ 1.2171 0 0 8 1.0000 0.0000
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XXXX_1:Ca14 Ca ca+ ? 0 2+ 1.2161 0 0 8 1.0000 0.0000
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XXXX_1:Ca15 Ca ca+ ? 0 2+ 1.2165 0 0 8 1.0000 0.0000
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XXXX_1:P7 P p ? 0 1+ 0.4795 0 0 8 1.0000 0.0000 O30 O33 O27 O36
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XXXX_1:P8 P p ? 0 1+ 0.4810 0 0 8 1.0000 0.0000 O34 O41 O31 O37
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XXXX_1:P9 P p ? 0 1+ 0.4788 0 0 8 1.0000 0.0000 O38 O3 O32 O35
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XXXX_1:O39 O o ? 0 1- -0.8653 0 0 8 1.0000 0.0000 H3
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XXXX_1:H3 H ho ? 0 0 0.2657 0 0 8 1.0000 0.0000 O39
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XXXX_1:O40 O o ? 0 1- -0.5867 0 0 8 1.0000 0.0000 P10
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XXXX_1:O41 O o ? 0 1- -0.5877 0 0 8 1.0000 0.0000 P8
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XXXX_1:O42 O o ? 0 1- -0.5880 0 0 8 1.0000 0.0000 P6
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XXXX_1:O43 O o ? 0 1- -0.5692 0 0 8 1.0000 0.0000 P10
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XXXX_1:O44 O o ? 0 1- -0.5678 0 0 8 1.0000 0.0000 P11
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XXXX_1:O45 O o ? 0 1- -0.5689 0 0 8 1.0000 0.0000 P12
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XXXX_1:O46 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P10
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XXXX_1:O47 O o ? 0 1- -0.5975 0 0 8 1.0000 0.0000 P11
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XXXX_1:O48 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P12
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XXXX_1:O49 O o ? 0 1- -0.5850 0 0 8 1.0000 0.0000 P10
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XXXX_1:O50 O o ? 0 1- -0.5761 0 0 8 1.0000 0.0000 P11
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XXXX_1:O51 O o ? 0 1- -0.5864 0 0 8 1.0000 0.0000 P12
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XXXX_1:Ca16 Ca ca+ ? 0 2+ 1.2549 0 0 8 1.0000 0.0000
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XXXX_1:Ca17 Ca ca+ ? 0 2+ 1.2543 0 0 8 1.0000 0.0000
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XXXX_1:Ca18 Ca ca+ ? 0 2+ 1.2171 0 0 8 1.0000 0.0000
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XXXX_1:Ca19 Ca ca+ ? 0 2+ 1.2161 0 0 8 1.0000 0.0000
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XXXX_1:Ca20 Ca ca+ ? 0 2+ 1.2165 0 0 8 1.0000 0.0000
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XXXX_1:P10 P p ? 0 1+ 0.4795 0 0 8 1.0000 0.0000 O43 O46 O40 O49
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XXXX_1:P11 P p ? 0 1+ 0.4810 0 0 8 1.0000 0.0000 O47 O28 O44 O50
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XXXX_1:P12 P p ? 0 1+ 0.4788 0 0 8 1.0000 0.0000 O51 O16 O45 O48
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XXXX_1:O52 O o ? 0 1- -0.8653 0 0 8 1.0000 0.0000 H4
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XXXX_1:H4 H ho ? 0 0 0.2657 0 0 8 1.0000 0.0000 O52
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!
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#symmetry
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@periodicity 3 xyz
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@group (P1)
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#end
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