# MSI CERIUS2 DataModel File Version 4 6
(1 Model
 (A I PeriodicType 100)
 (A D A3 (5.5650000000000004 3.4075797186275107E-16 3.4075797186275107E-16))
 (A D B3 (0 5.5650000000000004 3.4075797186275107E-16))
 (A D C3 (0 0 4.6840000000000002))
 (A O GP 2)
 (A C SymmetryMode "GeneralPositions")
 (A I Id 1)
 (A C Label "urea_crystal_GGA_39")
 (A I CRY/APPLYSPEC 1)
 (A I CRY/BONDING 16)
 (A I CRY/DISPLAY (192 256))
 (A D CRY/TOLERANCE 0.050000000000000003)
 (2 Symmetry
  (A C LatticeType "Unknown")
  (A I ITNumber 0)
  (A I OptionId 0)
  (3 SymOp
   (A D Matrix (0 -1 0 1 0 0 0 0 -1))
  )
  (4 SymOp
   (A D Matrix (-1 0 0 0 -1 0 0 0 1))
  )
  (5 SymOp
   (A D Matrix (0 1 0 -1 0 0 0 0 -1))
  )
  (6 SymOp
   (A D Matrix (-1 0 0 0 1 0 0 0 -1))
   (A D Translation (0.5 0.5 0))
  )
  (7 SymOp
   (A D Matrix (0 1 0 1 0 0 0 0 1))
   (A D Translation (0.5 0.5 0))
  )
  (8 SymOp
   (A D Matrix (1 0 0 0 -1 0 0 0 -1))
   (A D Translation (0.5 0.5 0))
  )
  (9 SymOp
   (A D Matrix (0 -1 0 -1 0 0 0 0 1))
   (A D Translation (0.5 0.5 0))
  )
 )
 (10 Atom
  (A C ACL "6 C")
  (A F IsoTempFactor 0.050000001)
  (A F Occupancy 4)
  (A I faceFlags (1 0 0))
  (A D XYZ (0 2.7825000000000002 1.5269840000000003))
  (A I Id 1)
  (A C Label "C1")
  (A I DisplayStyle 3)
  (A O SymChildren (11 12 13 14 15 13 10))
  (A I CastepOrder 1)
 )
 (16 Atom
  (A C ACL "8 O")
  (A F IsoTempFactor 0.050000001)
  (A F Occupancy 4)
  (A I faceFlags (1 0 0))
  (A D XYZ (0 2.7825000000000002 2.7883852000000005))
  (A I Id 2)
  (A C Label "O1")
  (A I DisplayStyle 3)
  (A O SymChildren (17 18 19 20 21 19 16))
  (A I CastepOrder 3)
 )
 (22 Atom
  (A I Cell0Offset (1 0 1))
  (A I faceFlags (0 1 0))
  (A I Id 10)
  (A I DisplayStyle 3)
  (A C SymType "Symmetry")
  (A I CastepOrder 12)
 )
 (23 Atom
  (A I Cell0Offset (1 0 1))
  (A I faceFlags (0 1 0))
  (A I Id 9)
  (A I DisplayStyle 3)
  (A C SymType "Symmetry")
  (A I CastepOrder 11)
 )
 (24 Atom
  (A I Cell0Offset (1 0 1))
  (A I faceFlags (0 1 0))
  (A I Id 8)
  (A I DisplayStyle 3)
  (A C SymType "Symmetry")
  (A I CastepOrder 6)
 )
 (11 Atom
  (A I Cell0Offset (1 0 1))
  (A I faceFlags (0 1 0))
  (A I Id 6)
  (A I DisplayStyle 3)
  (A C SymType "Symmetry")
  (A I CastepOrder 2)
 )
 (17 Atom
  (A I Cell0Offset (1 0 1))
  (A I faceFlags (0 1 0))
  (A I Id 7)
  (A I DisplayStyle 3)
  (A C SymType "Symmetry")
  (A I CastepOrder 4)
 )
 (25 Atom
  (A I Cell0Offset (0 1 0))
  (A I faceFlags (1 0 0))
  (A I Id 13)
  (A I DisplayStyle 3)
  (A C SymType "Symmetry")
  (A I CastepOrder 14)
 )
 (26 Atom
  (A I Cell0Offset (0 1 0))
  (A I faceFlags (1 0 0))
  (A I Id 12)
  (A I DisplayStyle 3)
  (A C SymType "Symmetry")
  (A I CastepOrder 13)
 )
 (27 Atom
  (A I Cell0Offset (0 1 0))
  (A I faceFlags (1 0 0))
  (A I Id 11)
  (A I DisplayStyle 3)
  (A C SymType "Symmetry")
  (A I CastepOrder 7)
 )
 (28 Atom
  (A C ACL "7 N")
  (A F IsoTempFactor 0.050000001)
  (A F Occupancy 2)
  (A I faceFlags (1 0 0))
  (A D XYZ (0.81193350000000075 3.5944335000000009 0.82719440000000022))
  (A I Id 3)
  (A C Label "N1")
  (A I DisplayStyle 3)
  (A O SymChildren (24 27 29 30 31 29 32))
  (A I CastepOrder 5)
 )
 (33 Atom
  (A C ACL "0 H")
  (A F IsoTempFactor 0.050000001)
  (A F Occupancy 2)
  (A I faceFlags (1 0 0))
  (A D XYZ (1.4329874999999999 4.2154875000000001 1.3241668000000004))
  (A I Id 4)
  (A C Label "H1")
  (A I DisplayStyle 3)
  (A O SymChildren (23 26 34 35 36 34 37))
  (A I CastepOrder 9)
 )
 (38 Atom
  (A C ACL "0 H")
  (A F IsoTempFactor 0.050000001)
  (A F Occupancy 2)
  (A I faceFlags (1 0 0))
  (A D XYZ (0.80191650000000037 3.5844165000000006 -0.17799199999999973))
  (A I Id 5)
  (A C Label "H2")
  (A I DisplayStyle 3)
  (A O SymChildren (22 25 39 40 41 39 42))
  (A I CastepOrder 10)
 )
 (29 Atom
  (A I Cell0Offset (0 0 1))
  (A I faceFlags (0 1 0))
  (A I Id 14)
  (A I DisplayStyle 3)
  (A C SymType "Symmetry")
  (A I CastepOrder 8)
 )
 (34 Atom
  (A I Cell0Offset (0 0 1))
  (A I faceFlags (0 1 0))
  (A I Id 15)
  (A I DisplayStyle 3)
  (A C SymType "Symmetry")
  (A I CastepOrder 15)
 )
 (39 Atom
  (A I Cell0Offset (0 0 1))
  (A I faceFlags (0 1 0))
  (A I Id 16)
  (A I DisplayStyle 3)
  (A C SymType "Symmetry")
  (A I CastepOrder 16)
 )
 (12 Atom
  (A I faceFlags (1 0 0))
  (A I DisplayStyle 3)
  (A C SymType "Periodic")
  (A O PerParent 10)
  (A I PerTrans (0 -1 0))
  (A I CastepOrder 1)
 )
 (18 Atom
  (A I faceFlags (1 0 0))
  (A I DisplayStyle 3)
  (A C SymType "Periodic")
  (A O PerParent 16)
  (A I PerTrans (0 -1 0))
  (A I CastepOrder 3)
 )
 (13 Atom
  (A I faceFlags (0 1 0))
  (A I DisplayStyle 3)
  (A C SymType "Periodic")
  (A O PerParent 11)
  (A I PerTrans (1 0 0))
  (A I CastepOrder 2)
 )
 (19 Atom
  (A I faceFlags (0 1 0))
  (A I DisplayStyle 3)
  (A C SymType "Periodic")
  (A O PerParent 17)
  (A I PerTrans (1 0 0))
  (A I CastepOrder 4)
 )
 (14 Atom
  (A I faceFlags (0 1 0))
  (A I DisplayStyle 3)
  (A C SymType "Periodic")
  (A O PerParent 11)
  (A I PerTrans (1 1 0))
  (A I CastepOrder 2)
 )
 (20 Atom
  (A I faceFlags (0 1 0))
  (A I DisplayStyle 3)
  (A C SymType "Periodic")
  (A O PerParent 17)
  (A I PerTrans (1 1 0))
  (A I CastepOrder 4)
 )
 (30 Atom
  (A I faceFlags (0 1 0))
  (A I DisplayStyle 3)
  (A C SymType "Periodic")
  (A O PerParent 24)
  (A I PerTrans (1 1 0))
  (A I CastepOrder 6)
 )
 (35 Atom
  (A I faceFlags (0 1 0))
  (A I DisplayStyle 3)
  (A C SymType "Periodic")
  (A O PerParent 23)
  (A I PerTrans (1 1 0))
  (A I CastepOrder 11)
 )
 (40 Atom
  (A I faceFlags (0 1 0))
  (A I DisplayStyle 3)
  (A C SymType "Periodic")
  (A O PerParent 22)
  (A I PerTrans (1 1 0))
  (A I CastepOrder 12)
 )
 (15 Atom
  (A I faceFlags (1 0 0))
  (A I DisplayStyle 3)
  (A C SymType "Periodic")
  (A O PerParent 10)
  (A I PerTrans (1 0 0))
  (A I CastepOrder 1)
 )
 (21 Atom
  (A I faceFlags (1 0 0))
  (A I DisplayStyle 3)
  (A C SymType "Periodic")
  (A O PerParent 16)
  (A I PerTrans (1 0 0))
  (A I CastepOrder 3)
 )
 (31 Atom
  (A I faceFlags (1 0 0))
  (A I DisplayStyle 3)
  (A C SymType "Periodic")
  (A O PerParent 28)
  (A I PerTrans (1 0 0))
  (A I CastepOrder 5)
 )
 (36 Atom
  (A I faceFlags (1 0 0))
  (A I DisplayStyle 3)
  (A C SymType "Periodic")
  (A O PerParent 33)
  (A I PerTrans (1 0 0))
  (A I CastepOrder 9)
 )
 (41 Atom
  (A I faceFlags (1 0 0))
  (A I DisplayStyle 3)
  (A C SymType "Periodic")
  (A O PerParent 38)
  (A I PerTrans (1 0 0))
  (A I CastepOrder 10)
 )
 (32 Atom
  (A I faceFlags (1 0 0))
  (A I DisplayStyle 3)
  (A C SymType "Periodic")
  (A O PerParent 27)
  (A I PerTrans (0 1 0))
  (A I CastepOrder 7)
 )
 (37 Atom
  (A I faceFlags (1 0 0))
  (A I DisplayStyle 3)
  (A C SymType "Periodic")
  (A O PerParent 26)
  (A I PerTrans (0 1 0))
  (A I CastepOrder 13)
 )
 (42 Atom
  (A I faceFlags (1 0 0))
  (A I DisplayStyle 3)
  (A C SymType "Periodic")
  (A O PerParent 25)
  (A I PerTrans (0 1 0))
  (A I CastepOrder 14)
 )
 (43 Bond
  (A O Atom1 10)
  (A O Atom2 16)
  (A O SymChildren (44 45 46 47 48 46 43))
 )
 (44 Bond
  (A O Atom1 11)
  (A O Atom2 17)
  (A C SymType "Symmetry")
 )
 (45 Bond
  (A O Atom1 12)
  (A O Atom2 18)
  (A C SymType "Periodic")
  (A O PerParent 43)
  (A I PerTrans (0 -1 0))
 )
 (46 Bond
  (A O Atom1 13)
  (A O Atom2 19)
  (A C SymType "Periodic")
  (A O PerParent 44)
  (A I PerTrans (1 0 0))
 )
 (47 Bond
  (A O Atom1 14)
  (A O Atom2 20)
  (A C SymType "Periodic")
  (A O PerParent 44)
  (A I PerTrans (1 1 0))
 )
 (48 Bond
  (A O Atom1 15)
  (A O Atom2 21)
  (A C SymType "Periodic")
  (A O PerParent 43)
  (A I PerTrans (1 0 0))
 )
 (49 Bond
  (A O Atom1 10)
  (A O Atom2 28)
  (A O SymChildren (50 51 52 53 54 52 55))
 )
 (50 Bond
  (A O Atom1 11)
  (A O Atom2 24)
  (A C SymType "Symmetry")
 )
 (55 Bond
  (A O Atom1 10)
  (A O Atom2 32)
  (A C SymType "Symmetry")
 )
 (51 Bond
  (A O Atom1 12)
  (A O Atom2 27)
  (A C SymType "Periodic")
  (A O PerParent 55)
  (A I PerTrans (0 -1 0))
 )
 (56 Atom
  (A I faceFlags (0 1 0))
  (A I DisplayStyle 3)
  (A C SymType "Periodic")
  (A O PerParent 29)
  (A I PerTrans (-1 0 0))
  (A I CastepOrder 8)
 )
 (57 Bond
  (A O Atom1 11)
  (A O Atom2 56)
  (A C SymType "Periodic")
  (A O PerParent 52)
  (A I PerTrans (-1 0 0))
 )
 (52 Bond
  (A O Atom1 13)
  (A O Atom2 29)
  (A I Id 1)
  (A C SymType "Symmetry")
 )
 (53 Bond
  (A O Atom1 14)
  (A O Atom2 30)
  (A C SymType "Periodic")
  (A O PerParent 50)
  (A I PerTrans (1 1 0))
 )
 (54 Bond
  (A O Atom1 15)
  (A O Atom2 31)
  (A C SymType "Periodic")
  (A O PerParent 49)
  (A I PerTrans (1 0 0))
 )
 (58 Bond
  (A O Atom1 28)
  (A O Atom2 33)
  (A O SymChildren (59 60 61 62 63 61 64))
 )
 (59 Bond
  (A O Atom1 24)
  (A O Atom2 23)
  (A C SymType "Symmetry")
 )
 (60 Bond
  (A O Atom1 27)
  (A O Atom2 26)
  (A C SymType "Symmetry")
 )
 (61 Bond
  (A O Atom1 29)
  (A O Atom2 34)
  (A C SymType "Symmetry")
 )
 (62 Bond
  (A O Atom1 30)
  (A O Atom2 35)
  (A C SymType "Periodic")
  (A O PerParent 59)
  (A I PerTrans (1 1 0))
 )
 (63 Bond
  (A O Atom1 31)
  (A O Atom2 36)
  (A C SymType "Periodic")
  (A O PerParent 58)
  (A I PerTrans (1 0 0))
 )
 (64 Bond
  (A O Atom1 32)
  (A O Atom2 37)
  (A C SymType "Periodic")
  (A O PerParent 60)
  (A I PerTrans (0 1 0))
 )
 (65 Bond
  (A O Atom1 28)
  (A O Atom2 38)
  (A O SymChildren (66 67 68 69 70 68 71))
 )
 (66 Bond
  (A O Atom1 24)
  (A O Atom2 22)
  (A C SymType "Symmetry")
 )
 (67 Bond
  (A O Atom1 27)
  (A O Atom2 25)
  (A C SymType "Symmetry")
 )
 (68 Bond
  (A O Atom1 29)
  (A O Atom2 39)
  (A C SymType "Symmetry")
 )
 (69 Bond
  (A O Atom1 30)
  (A O Atom2 40)
  (A C SymType "Periodic")
  (A O PerParent 66)
  (A I PerTrans (1 1 0))
 )
 (70 Bond
  (A O Atom1 31)
  (A O Atom2 41)
  (A C SymType "Periodic")
  (A O PerParent 65)
  (A I PerTrans (1 0 0))
 )
 (71 Bond
  (A O Atom1 32)
  (A O Atom2 42)
  (A C SymType "Periodic")
  (A O PerParent 67)
  (A I PerTrans (0 1 0))
 )
)