Spaces:
Running
Running
File size: 10,862 Bytes
072f65e |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 |
data_FIQCEN_clean
_audit_creation_date 2014-07-02
_audit_creation_method 'Materials Studio'
_symmetry_space_group_name_H-M 'P1'
_symmetry_Int_Tables_number 1
_symmetry_cell_setting triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a 18.6273
_cell_length_b 18.6273
_cell_length_c 18.6273
_cell_angle_alpha 60.0000
_cell_angle_beta 60.0000
_cell_angle_gamma 60.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Cu1 Cu 0.57057 -0.00000 0.42943 0.01267 Uiso 1.00
Cu2 Cu 0.00000 0.57057 0.00000 0.01267 Uiso 1.00
Cu3 Cu 0.42943 0.00000 0.57057 0.01267 Uiso 1.00
Cu4 Cu 0.00000 0.42943 0.00000 0.01267 Uiso 1.00
Cu5 Cu 0.57057 0.42943 -0.00000 0.01267 Uiso 1.00
Cu6 Cu 0.00000 1.00000 0.42943 0.01267 Uiso 1.00
Cu7 Cu 0.42943 0.57057 -0.00000 0.01267 Uiso 1.00
Cu8 Cu 0.00000 0.00000 0.57057 0.01267 Uiso 1.00
Cu9 Cu 0.57057 1.00000 -0.00000 0.01267 Uiso 1.00
Cu10 Cu 0.00000 0.42943 0.57057 0.01267 Uiso 1.00
Cu11 Cu 0.42943 1.00000 0.00000 0.01267 Uiso 1.00
Cu12 Cu 0.00000 0.57057 0.42943 0.01267 Uiso 1.00
H1 H 0.72800 0.72800 0.51160 0.01267 Uiso 1.00
H2 H 0.72800 0.72800 0.03240 0.01267 Uiso 1.00
H3 H 0.51160 0.03240 0.72800 0.01267 Uiso 1.00
H4 H 0.03240 0.51160 0.72800 0.01267 Uiso 1.00
H5 H 0.72800 0.51160 0.03240 0.01267 Uiso 1.00
H6 H 0.72800 0.03240 0.51160 0.01267 Uiso 1.00
H7 H 0.51160 0.72800 0.72800 0.01267 Uiso 1.00
H8 H 0.03240 0.72800 0.72800 0.01267 Uiso 1.00
H9 H 0.72800 0.03240 0.72800 0.01267 Uiso 1.00
H10 H 0.72800 0.51160 0.72800 0.01267 Uiso 1.00
H11 H 0.51160 0.72800 0.03240 0.01267 Uiso 1.00
H12 H 0.03240 0.72800 0.51160 0.01267 Uiso 1.00
H13 H 0.27200 0.27200 0.48840 0.01267 Uiso 1.00
H14 H 0.27200 0.27200 0.96760 0.01267 Uiso 1.00
H15 H 0.96760 0.48840 0.27200 0.01267 Uiso 1.00
H16 H 0.48840 0.96760 0.27200 0.01267 Uiso 1.00
H17 H 0.48840 0.27200 0.96760 0.01267 Uiso 1.00
H18 H 0.96760 0.27200 0.48840 0.01267 Uiso 1.00
H19 H 0.27200 0.48840 0.27200 0.01267 Uiso 1.00
H20 H 0.27200 0.96760 0.27200 0.01267 Uiso 1.00
H21 H 0.96760 0.27200 0.27200 0.01267 Uiso 1.00
H22 H 0.48840 0.27200 0.27200 0.01267 Uiso 1.00
H23 H 0.27200 0.48840 0.96760 0.01267 Uiso 1.00
H24 H 0.27200 0.96760 0.48840 0.01267 Uiso 1.00
C1 C 0.25700 0.96900 0.38700 0.01267 Uiso 1.00
C2 C 0.96900 0.25700 0.38700 0.01267 Uiso 1.00
C3 C 0.38700 0.38700 0.25700 0.01267 Uiso 1.00
C4 C 0.38700 0.38700 0.96900 0.01267 Uiso 1.00
C5 C 0.25700 0.38700 0.38700 0.01267 Uiso 1.00
C6 C 0.96900 0.38700 0.38700 0.01267 Uiso 1.00
C7 C 0.38700 0.25700 0.96900 0.01267 Uiso 1.00
C8 C 0.38700 0.96900 0.25700 0.01267 Uiso 1.00
C9 C 0.25700 0.38700 0.96900 0.01267 Uiso 1.00
C10 C 0.96900 0.38700 0.25700 0.01267 Uiso 1.00
C11 C 0.38700 0.96900 0.38700 0.01267 Uiso 1.00
C12 C 0.38700 0.25700 0.38700 0.01267 Uiso 1.00
C13 C 0.03100 0.74300 0.61300 0.01267 Uiso 1.00
C14 C 0.74300 0.03100 0.61300 0.01267 Uiso 1.00
C15 C 0.61300 0.61300 0.74300 0.01267 Uiso 1.00
C16 C 0.61300 0.61300 0.03100 0.01267 Uiso 1.00
C17 C 0.61300 0.74300 0.61300 0.01267 Uiso 1.00
C18 C 0.61300 0.03100 0.61300 0.01267 Uiso 1.00
C19 C 0.74300 0.61300 0.03100 0.01267 Uiso 1.00
C20 C 0.03100 0.61300 0.74300 0.01267 Uiso 1.00
C21 C 0.61300 0.74300 0.03100 0.01267 Uiso 1.00
C22 C 0.61300 0.03100 0.74300 0.01267 Uiso 1.00
C23 C 0.03100 0.61300 0.61300 0.01267 Uiso 1.00
C24 C 0.74300 0.61300 0.61300 0.01267 Uiso 1.00
C25 C 0.56870 0.56870 0.83770 0.01267 Uiso 1.00
C26 C 0.56870 0.56870 0.02490 0.01267 Uiso 1.00
C27 C 0.83770 0.02490 0.56870 0.01267 Uiso 1.00
C28 C 0.02490 0.83770 0.56870 0.01267 Uiso 1.00
C29 C 0.56870 0.83770 0.02490 0.01267 Uiso 1.00
C30 C 0.56870 0.02490 0.83770 0.01267 Uiso 1.00
C31 C 0.83770 0.56870 0.56870 0.01267 Uiso 1.00
C32 C 0.02490 0.56870 0.56870 0.01267 Uiso 1.00
C33 C 0.56870 0.02490 0.56870 0.01267 Uiso 1.00
C34 C 0.56870 0.83770 0.56870 0.01267 Uiso 1.00
C35 C 0.83770 0.56870 0.02490 0.01267 Uiso 1.00
C36 C 0.02490 0.56870 0.83770 0.01267 Uiso 1.00
C37 C 0.43130 0.43130 0.16230 0.01267 Uiso 1.00
C38 C 0.43130 0.43130 0.97510 0.01267 Uiso 1.00
C39 C 0.97510 0.16230 0.43130 0.01267 Uiso 1.00
C40 C 0.16230 0.97510 0.43130 0.01267 Uiso 1.00
C41 C 0.16230 0.43130 0.97510 0.01267 Uiso 1.00
C42 C 0.97510 0.43130 0.16230 0.01267 Uiso 1.00
C43 C 0.43130 0.16230 0.43130 0.01267 Uiso 1.00
C44 C 0.43130 0.97510 0.43130 0.01267 Uiso 1.00
C45 C 0.97510 0.43130 0.43130 0.01267 Uiso 1.00
C46 C 0.16230 0.43130 0.43130 0.01267 Uiso 1.00
C47 C 0.43130 0.16230 0.97510 0.01267 Uiso 1.00
C48 C 0.43130 0.97510 0.16230 0.01267 Uiso 1.00
C49 C 0.30060 0.96840 0.43040 0.01267 Uiso 1.00
C50 C 0.96840 0.30060 0.30060 0.01267 Uiso 1.00
C51 C 0.43040 0.30060 0.30060 0.01267 Uiso 1.00
C52 C 0.30060 0.43040 0.96840 0.01267 Uiso 1.00
C53 C 0.30060 0.43040 0.30060 0.01267 Uiso 1.00
C54 C 0.96840 0.30060 0.43040 0.01267 Uiso 1.00
C55 C 0.43040 0.30060 0.96840 0.01267 Uiso 1.00
C56 C 0.30060 0.96840 0.30060 0.01267 Uiso 1.00
C57 C 0.30060 0.30060 0.96840 0.01267 Uiso 1.00
C58 C 0.96840 0.43040 0.30060 0.01267 Uiso 1.00
C59 C 0.43040 0.96840 0.30060 0.01267 Uiso 1.00
C60 C 0.30060 0.30060 0.43040 0.01267 Uiso 1.00
C61 C 0.03160 0.69940 0.56960 0.01267 Uiso 1.00
C62 C 0.69940 0.03160 0.69940 0.01267 Uiso 1.00
C63 C 0.69940 0.56960 0.69940 0.01267 Uiso 1.00
C64 C 0.56960 0.69940 0.03160 0.01267 Uiso 1.00
C65 C 0.56960 0.69940 0.69940 0.01267 Uiso 1.00
C66 C 0.69940 0.03160 0.56960 0.01267 Uiso 1.00
C67 C 0.69940 0.56960 0.03160 0.01267 Uiso 1.00
C68 C 0.03160 0.69940 0.69940 0.01267 Uiso 1.00
C69 C 0.69940 0.69940 0.03160 0.01267 Uiso 1.00
C70 C 0.56960 0.03160 0.69940 0.01267 Uiso 1.00
C71 C 0.03160 0.56960 0.69940 0.01267 Uiso 1.00
C72 C 0.69940 0.69940 0.56960 0.01267 Uiso 1.00
O1 O 0.61201 0.49247 0.87425 0.01267 Uiso 1.00
O2 O 0.49247 0.61201 0.02127 0.01267 Uiso 1.00
O3 O 0.87425 0.02127 0.61201 0.01267 Uiso 1.00
O4 O 0.02127 0.87425 0.49247 0.01267 Uiso 1.00
O5 O 0.61201 0.87425 0.02127 0.01267 Uiso 1.00
O6 O 0.49247 0.02127 0.87425 0.01267 Uiso 1.00
O7 O 0.87425 0.61201 0.49247 0.01267 Uiso 1.00
O8 O 0.02127 0.49247 0.61201 0.01267 Uiso 1.00
O9 O 0.61201 0.02127 0.49247 0.01267 Uiso 1.00
O10 O 0.49247 0.87425 0.61201 0.01267 Uiso 1.00
O11 O 0.87425 0.49247 0.02127 0.01267 Uiso 1.00
O12 O 0.02127 0.61201 0.87425 0.01267 Uiso 1.00
O13 O 0.50753 0.38799 0.12575 0.01267 Uiso 1.00
O14 O 0.38799 0.50753 0.97873 0.01267 Uiso 1.00
O15 O 0.97873 0.12575 0.38799 0.01267 Uiso 1.00
O16 O 0.12575 0.97873 0.50753 0.01267 Uiso 1.00
O17 O 0.12575 0.38799 0.97873 0.01267 Uiso 1.00
O18 O 0.97873 0.50753 0.12575 0.01267 Uiso 1.00
O19 O 0.38799 0.12575 0.50753 0.01267 Uiso 1.00
O20 O 0.50753 0.97873 0.38799 0.01267 Uiso 1.00
O21 O 0.97873 0.38799 0.50753 0.01267 Uiso 1.00
O22 O 0.12575 0.50753 0.38799 0.01267 Uiso 1.00
O23 O 0.50753 0.12575 0.97873 0.01267 Uiso 1.00
O24 O 0.38799 0.97873 0.12575 0.01267 Uiso 1.00
O25 O 0.38799 0.50753 0.12575 0.01267 Uiso 1.00
O26 O 0.50753 0.38799 0.97873 0.01267 Uiso 1.00
O27 O 0.12575 0.97873 0.38799 0.01267 Uiso 1.00
O28 O 0.97873 0.12575 0.50753 0.01267 Uiso 1.00
O29 O 0.38799 0.12575 0.97873 0.01267 Uiso 1.00
O30 O 0.50753 0.97873 0.12575 0.01267 Uiso 1.00
O31 O 0.12575 0.38799 0.50753 0.01267 Uiso 1.00
O32 O 0.97873 0.50753 0.38799 0.01267 Uiso 1.00
O33 O 0.38799 0.97873 0.50753 0.01267 Uiso 1.00
O34 O 0.50753 0.12575 0.38799 0.01267 Uiso 1.00
O35 O 0.12575 0.50753 0.97873 0.01267 Uiso 1.00
O36 O 0.97873 0.38799 0.12575 0.01267 Uiso 1.00
O37 O 0.49247 0.61201 0.87425 0.01267 Uiso 1.00
O38 O 0.61201 0.49247 0.02127 0.01267 Uiso 1.00
O39 O 0.02127 0.87425 0.61201 0.01267 Uiso 1.00
O40 O 0.87425 0.02127 0.49247 0.01267 Uiso 1.00
O41 O 0.87425 0.61201 0.02127 0.01267 Uiso 1.00
O42 O 0.02127 0.49247 0.87425 0.01267 Uiso 1.00
O43 O 0.61201 0.87425 0.49247 0.01267 Uiso 1.00
O44 O 0.49247 0.02127 0.61201 0.01267 Uiso 1.00
O45 O 0.02127 0.61201 0.49247 0.01267 Uiso 1.00
O46 O 0.87425 0.49247 0.61201 0.01267 Uiso 1.00
O47 O 0.49247 0.87425 0.02127 0.01267 Uiso 1.00
O48 O 0.61201 0.02127 0.87425 0.01267 Uiso 1.00
|