|
【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ... 感谢参与,应助指数 +1 hdguo: 金币+100, ★★★★★最佳答案, 非常感谢 2024-03-28 13:23:07
#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1
_pd_phase_name 'MIL-125 (PBE optimised)'
_cell_length_a 19.08216
_cell_length_b 19.08216
_cell_length_c 18.12719
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
C1 1.0 0.348553 0.000000 0.500000 Biso 1.000000 C
C2 1.0 0.651447 0.000000 0.500000 Biso 1.000000 C
C3 1.0 0.000000 0.651447 0.500000 Biso 1.000000 C
C4 1.0 0.000000 0.348553 0.500000 Biso 1.000000 C
C5 1.0 0.500000 0.848553 0.000000 Biso 1.000000 C
C6 1.0 0.500000 0.151447 0.000000 Biso 1.000000 C
C7 1.0 0.151447 0.500000 0.000000 Biso 1.000000 C
C8 1.0 0.848553 0.500000 0.000000 Biso 1.000000 C
C9 1.0 0.926712 0.500000 0.000000 Biso 1.000000 C
C10 1.0 0.073288 0.500000 0.000000 Biso 1.000000 C
C11 1.0 0.500000 0.073288 0.000000 Biso 1.000000 C
C12 1.0 0.500000 0.926712 0.000000 Biso 1.000000 C
C13 1.0 0.000000 0.426712 0.500000 Biso 1.000000 C
C14 1.0 0.000000 0.573288 0.500000 Biso 1.000000 C
C15 1.0 0.573288 0.000000 0.500000 Biso 1.000000 C
C16 1.0 0.426712 0.000000 0.500000 Biso 1.000000 C
C17 1.0 0.963545 0.563716 0.000000 Biso 1.000000 C
C18 1.0 0.036455 0.436284 0.000000 Biso 1.000000 C
C19 1.0 0.563716 0.036455 0.000000 Biso 1.000000 C
C20 1.0 0.436284 0.963545 0.000000 Biso 1.000000 C
C21 1.0 0.563716 0.963545 0.000000 Biso 1.000000 C
C22 1.0 0.436284 0.036455 0.000000 Biso 1.000000 C
C23 1.0 0.963545 0.436284 0.000000 Biso 1.000000 C
C24 1.0 0.036455 0.563716 0.000000 Biso 1.000000 C
C25 1.0 0.536455 0.063716 0.500000 Biso 1.000000 C
C26 1.0 0.463545 0.936284 0.500000 Biso 1.000000 C
C27 1.0 0.936284 0.536455 0.500000 Biso 1.000000 C
C28 1.0 0.063716 0.463545 0.500000 Biso 1.000000 C
C29 1.0 0.936284 0.463545 0.500000 Biso 1.000000 C
C30 1.0 0.063716 0.536455 0.500000 Biso 1.000000 C
C31 1.0 0.536455 0.936284 0.500000 Biso 1.000000 C
C32 1.0 0.463545 0.063716 0.500000 Biso 1.000000 C
C33 1.0 0.225483 0.225483 0.318008 Biso 1.000000 C
C34 1.0 0.774517 0.774517 0.681992 Biso 1.000000 C
C35 1.0 0.225483 0.225483 0.681992 Biso 1.000000 C
C36 1.0 0.774517 0.774517 0.318008 Biso 1.000000 C
C37 1.0 0.225483 0.774517 0.318008 Biso 1.000000 C
C38 1.0 0.774517 0.225483 0.681992 Biso 1.000000 C
C39 1.0 0.225483 0.774517 0.681992 Biso 1.000000 C
C40 1.0 0.774517 0.225483 0.318008 Biso 1.000000 C
C41 1.0 0.274517 0.725483 0.818008 Biso 1.000000 C
C42 1.0 0.725483 0.274517 0.181992 Biso 1.000000 C
C43 1.0 0.274517 0.725483 0.181992 Biso 1.000000 C
C44 1.0 0.725483 0.274517 0.818008 Biso 1.000000 C
C45 1.0 0.274517 0.274517 0.818008 Biso 1.000000 C
C46 1.0 0.725483 0.725483 0.181992 Biso 1.000000 C
C47 1.0 0.274517 0.274517 0.181992 Biso 1.000000 C
C48 1.0 0.725483 0.725483 0.818008 Biso 1.000000 C
C49 1.0 0.698594 0.698594 0.890075 Biso 1.000000 C
C50 1.0 0.301406 0.301406 0.109925 Biso 1.000000 C
C51 1.0 0.698594 0.698594 0.109925 Biso 1.000000 C
C52 1.0 0.301406 0.301406 0.890075 Biso 1.000000 C
C53 1.0 0.698594 0.301406 0.890075 Biso 1.000000 C
C54 1.0 0.301406 0.698594 0.109925 Biso 1.000000 C
C55 1.0 0.698594 0.301406 0.109925 Biso 1.000000 C
C56 1.0 0.301406 0.698594 0.890075 Biso 1.000000 C
C57 1.0 0.801406 0.198594 0.390075 Biso 1.000000 C
C58 1.0 0.198594 0.801406 0.609925 Biso 1.000000 C
C59 1.0 0.801406 0.198594 0.609925 Biso 1.000000 C
C60 1.0 0.198594 0.801406 0.390075 Biso 1.000000 C
C61 1.0 0.801406 0.801406 0.390075 Biso 1.000000 C
C62 1.0 0.198594 0.198594 0.609925 Biso 1.000000 C
C63 1.0 0.801406 0.801406 0.609925 Biso 1.000000 C
C64 1.0 0.198594 0.198594 0.390075 Biso 1.000000 C
C65 1.0 0.192783 0.282837 0.283810 Biso 1.000000 C
C66 1.0 0.807217 0.717163 0.716190 Biso 1.000000 C
C67 1.0 0.192783 0.282837 0.716190 Biso 1.000000 C
C68 1.0 0.807217 0.717163 0.283810 Biso 1.000000 C
C69 1.0 0.282837 0.807217 0.283810 Biso 1.000000 C
C70 1.0 0.717163 0.192783 0.716190 Biso 1.000000 C
C71 1.0 0.282837 0.807217 0.716190 Biso 1.000000 C
C72 1.0 0.717163 0.192783 0.283810 Biso 1.000000 C
C73 1.0 0.282837 0.192783 0.716190 Biso 1.000000 C
C74 1.0 0.717163 0.807217 0.283810 Biso 1.000000 C
C75 1.0 0.282837 0.192783 0.283810 Biso 1.000000 C
C76 1.0 0.717163 0.807217 0.716190 Biso 1.000000 C
C77 1.0 0.192783 0.717163 0.716190 Biso 1.000000 C
C78 1.0 0.807217 0.282837 0.283810 Biso 1.000000 C
C79 1.0 0.192783 0.717163 0.283810 Biso 1.000000 C
C80 1.0 0.807217 0.282837 0.716190 Biso 1.000000 C
C81 1.0 0.307217 0.782837 0.216190 Biso 1.000000 C
C82 1.0 0.692783 0.217163 0.783810 Biso 1.000000 C
C83 1.0 0.307217 0.782837 0.783810 Biso 1.000000 C
C84 1.0 0.692783 0.217163 0.216190 Biso 1.000000 C
C85 1.0 0.217163 0.307217 0.216190 Biso 1.000000 C
C86 1.0 0.782837 0.692783 0.783810 Biso 1.000000 C
C87 1.0 0.217163 0.307217 0.783810 Biso 1.000000 C
C88 1.0 0.782837 0.692783 0.216190 Biso 1.000000 C
C89 1.0 0.217163 0.692783 0.783810 Biso 1.000000 C
C90 1.0 0.782837 0.307217 0.216190 Biso 1.000000 C
C91 1.0 0.217163 0.692783 0.216190 Biso 1.000000 C
C92 1.0 0.782837 0.307217 0.783810 Biso 1.000000 C
C93 1.0 0.307217 0.217163 0.783810 Biso 1.000000 C
C94 1.0 0.692783 0.782837 0.216190 Biso 1.000000 C
C95 1.0 0.307217 0.217163 0.216190 Biso 1.000000 C
C96 1.0 0.692783 0.782837 0.783810 Biso 1.000000 C
H1 1.0 0.851758 0.692469 0.689021 Biso 1.000000 H
H2 1.0 0.148242 0.307531 0.310979 Biso 1.000000 H
H3 1.0 0.851758 0.692469 0.310979 Biso 1.000000 H
H4 1.0 0.148242 0.307531 0.689021 Biso 1.000000 H
H5 1.0 0.692469 0.148242 0.689021 Biso 1.000000 H
H6 1.0 0.307531 0.851758 0.310979 Biso 1.000000 H
H7 1.0 0.692469 0.148242 0.310979 Biso 1.000000 H
H8 1.0 0.307531 0.851758 0.689021 Biso 1.000000 H
H9 1.0 0.148242 0.692469 0.310979 Biso 1.000000 H
H10 1.0 0.851758 0.307531 0.689021 Biso 1.000000 H
H11 1.0 0.148242 0.692469 0.689021 Biso 1.000000 H
H12 1.0 0.851758 0.307531 0.310979 Biso 1.000000 H
H13 1.0 0.307531 0.148242 0.310979 Biso 1.000000 H
H14 1.0 0.692469 0.851758 0.689021 Biso 1.000000 H
H15 1.0 0.307531 0.148242 0.689021 Biso 1.000000 H
H16 1.0 0.692469 0.851758 0.310979 Biso 1.000000 H
H17 1.0 0.807531 0.351758 0.189021 Biso 1.000000 H
H18 1.0 0.192469 0.648242 0.810979 Biso 1.000000 H
H19 1.0 0.807531 0.351758 0.810979 Biso 1.000000 H
H20 1.0 0.192469 0.648242 0.189021 Biso 1.000000 H
H21 1.0 0.648242 0.807531 0.189021 Biso 1.000000 H
H22 1.0 0.351758 0.192469 0.810979 Biso 1.000000 H
H23 1.0 0.648242 0.807531 0.810979 Biso 1.000000 H
H24 1.0 0.351758 0.192469 0.189021 Biso 1.000000 H
H25 1.0 0.192469 0.351758 0.810979 Biso 1.000000 H
H26 1.0 0.807531 0.648242 0.189021 Biso 1.000000 H
H27 1.0 0.192469 0.351758 0.189021 Biso 1.000000 H
H28 1.0 0.807531 0.648242 0.810979 Biso 1.000000 H
H29 1.0 0.351758 0.807531 0.810979 Biso 1.000000 H
H30 1.0 0.648242 0.192469 0.189021 Biso 1.000000 H
H31 1.0 0.351758 0.807531 0.189021 Biso 1.000000 H
H32 1.0 0.648242 0.192469 0.810979 Biso 1.000000 H
H33 1.0 0.426196 0.573804 0.000000 Biso 1.000000 H
H34 1.0 0.573804 0.426196 0.000000 Biso 1.000000 H
H35 1.0 0.426196 0.426196 0.000000 Biso 1.000000 H
H36 1.0 0.573804 0.573804 0.000000 Biso 1.000000 H
H37 1.0 0.926196 0.073804 0.500000 Biso 1.000000 H
H38 1.0 0.073804 0.926196 0.500000 Biso 1.000000 H
H39 1.0 0.926196 0.926196 0.500000 Biso 1.000000 H
H40 1.0 0.073804 0.073804 0.500000 Biso 1.000000 H
H41 1.0 0.387265 0.065726 0.000000 Biso 1.000000 H
H42 1.0 0.612735 0.934274 0.000000 Biso 1.000000 H
H43 1.0 0.065726 0.612735 0.000000 Biso 1.000000 H
H44 1.0 0.934274 0.387265 0.000000 Biso 1.000000 H
H45 1.0 0.065726 0.387265 0.000000 Biso 1.000000 H
H46 1.0 0.934274 0.612735 0.000000 Biso 1.000000 H
H47 1.0 0.387265 0.934274 0.000000 Biso 1.000000 H
H48 1.0 0.612735 0.065726 0.000000 Biso 1.000000 H
H49 1.0 0.112735 0.565726 0.500000 Biso 1.000000 H
H50 1.0 0.887265 0.434274 0.500000 Biso 1.000000 H
H51 1.0 0.434274 0.112735 0.500000 Biso 1.000000 H
H52 1.0 0.565726 0.887265 0.500000 Biso 1.000000 H
H53 1.0 0.434274 0.887265 0.500000 Biso 1.000000 H
H54 1.0 0.565726 0.112735 0.500000 Biso 1.000000 H
H55 1.0 0.112735 0.434274 0.500000 Biso 1.000000 H
H56 1.0 0.887265 0.565726 0.500000 Biso 1.000000 H
O1 1.0 0.316903 0.059116 0.500000 Biso 1.000000 O
O2 1.0 0.683097 0.940884 0.500000 Biso 1.000000 O
O3 1.0 0.059116 0.683097 0.500000 Biso 1.000000 O
O4 1.0 0.940884 0.316903 0.500000 Biso 1.000000 O
O5 1.0 0.059116 0.316903 0.500000 Biso 1.000000 O
O6 1.0 0.940884 0.683097 0.500000 Biso 1.000000 O
O7 1.0 0.316903 0.940884 0.500000 Biso 1.000000 O
O8 1.0 0.683097 0.059116 0.500000 Biso 1.000000 O
O9 1.0 0.183097 0.559116 0.000000 Biso 1.000000 O
O10 1.0 0.816903 0.440884 0.000000 Biso 1.000000 O
O11 1.0 0.440884 0.183097 0.000000 Biso 1.000000 O
O12 1.0 0.559116 0.816903 0.000000 Biso 1.000000 O
O13 1.0 0.440884 0.816903 0.000000 Biso 1.000000 O
O14 1.0 0.559116 0.183097 0.000000 Biso 1.000000 O
O15 1.0 0.183097 0.440884 0.000000 Biso 1.000000 O
O16 1.0 0.816903 0.559116 0.000000 Biso 1.000000 O
O17 1.0 0.699151 0.500000 0.932344 Biso 1.000000 O
O18 1.0 0.300849 0.500000 0.067656 Biso 1.000000 O
O19 1.0 0.699151 0.500000 0.067656 Biso 1.000000 O
O20 1.0 0.300849 0.500000 0.932344 Biso 1.000000 O
O21 1.0 0.500000 0.300849 0.932344 Biso 1.000000 O
O22 1.0 0.500000 0.699151 0.067656 Biso 1.000000 O
O23 1.0 0.500000 0.300849 0.067656 Biso 1.000000 O
O24 1.0 0.500000 0.699151 0.932344 Biso 1.000000 O
O25 1.0 0.000000 0.199151 0.432344 Biso 1.000000 O
O26 1.0 0.000000 0.800849 0.567656 Biso 1.000000 O
O27 1.0 0.000000 0.199151 0.567656 Biso 1.000000 O
O28 1.0 0.000000 0.800849 0.432344 Biso 1.000000 O
O29 1.0 0.800849 0.000000 0.432344 Biso 1.000000 O
O30 1.0 0.199151 0.000000 0.567656 Biso 1.000000 O
O31 1.0 0.800849 0.000000 0.567656 Biso 1.000000 O
O32 1.0 0.199151 0.000000 0.432344 Biso 1.000000 O
O33 1.0 0.229453 0.146011 0.418892 Biso 1.000000 O
O34 1.0 0.770547 0.853989 0.581108 Biso 1.000000 O
O35 1.0 0.229453 0.146011 0.581108 Biso 1.000000 O
O36 1.0 0.770547 0.853989 0.418892 Biso 1.000000 O
O37 1.0 0.146011 0.770547 0.418892 Biso 1.000000 O
O38 1.0 0.853989 0.229453 0.581108 Biso 1.000000 O
O39 1.0 0.146011 0.770547 0.581108 Biso 1.000000 O
O40 1.0 0.853989 0.229453 0.418892 Biso 1.000000 O
O41 1.0 0.146011 0.229453 0.581108 Biso 1.000000 O
O42 1.0 0.853989 0.770547 0.418892 Biso 1.000000 O
O43 1.0 0.146011 0.229453 0.418892 Biso 1.000000 O
O44 1.0 0.853989 0.770547 0.581108 Biso 1.000000 O
O45 1.0 0.229453 0.853989 0.581108 Biso 1.000000 O
O46 1.0 0.770547 0.146011 0.418892 Biso 1.000000 O
O47 1.0 0.229453 0.853989 0.418892 Biso 1.000000 O
O48 1.0 0.770547 0.146011 0.581108 Biso 1.000000 O
O49 1.0 0.270547 0.646011 0.081108 Biso 1.000000 O
O50 1.0 0.729453 0.353989 0.918892 Biso 1.000000 O
O51 1.0 0.270547 0.646011 0.918892 Biso 1.000000 O
O52 1.0 0.729453 0.353989 0.081108 Biso 1.000000 O
O53 1.0 0.353989 0.270547 0.081108 Biso 1.000000 O
O54 1.0 0.646011 0.729453 0.918892 Biso 1.000000 O
O55 1.0 0.353989 0.270547 0.918892 Biso 1.000000 O
O56 1.0 0.646011 0.729453 0.081108 Biso 1.000000 O
O57 1.0 0.353989 0.729453 0.918892 Biso 1.000000 O
O58 1.0 0.646011 0.270547 0.081108 Biso 1.000000 O
O59 1.0 0.353989 0.729453 0.081108 Biso 1.000000 O
O60 1.0 0.646011 0.270547 0.918892 Biso 1.000000 O
O61 1.0 0.270547 0.353989 0.918892 Biso 1.000000 O
O62 1.0 0.729453 0.646011 0.081108 Biso 1.000000 O
O63 1.0 0.270547 0.353989 0.081108 Biso 1.000000 O
O64 1.0 0.729453 0.646011 0.918892 Biso 1.000000 O
O65 1.0 0.109745 0.109745 0.500000 Biso 1.000000 O
O66 1.0 0.890255 0.890255 0.500000 Biso 1.000000 O
O67 1.0 0.109745 0.890255 0.500000 Biso 1.000000 O
O68 1.0 0.890255 0.109745 0.500000 Biso 1.000000 O
O69 1.0 0.390255 0.609745 0.000000 Biso 1.000000 O
O70 1.0 0.609745 0.390255 0.000000 Biso 1.000000 O
O71 1.0 0.390255 0.390255 0.000000 Biso 1.000000 O
O72 1.0 0.609745 0.609745 0.000000 Biso 1.000000 O
Ti1 1.0 0.789840 0.071870 0.500000 Biso 1.000000 Ti
Ti2 1.0 0.210160 0.928130 0.500000 Biso 1.000000 Ti
Ti3 1.0 0.928130 0.789840 0.500000 Biso 1.000000 Ti
Ti4 1.0 0.071870 0.210160 0.500000 Biso 1.000000 Ti
Ti5 1.0 0.928130 0.210160 0.500000 Biso 1.000000 Ti
Ti6 1.0 0.071870 0.789840 0.500000 Biso 1.000000 Ti
Ti7 1.0 0.789840 0.928130 0.500000 Biso 1.000000 Ti
Ti8 1.0 0.210160 0.071870 0.500000 Biso 1.000000 Ti
Ti9 1.0 0.289840 0.571870 0.000000 Biso 1.000000 Ti
Ti10 1.0 0.710160 0.428130 0.000000 Biso 1.000000 Ti
Ti11 1.0 0.428130 0.289840 0.000000 Biso 1.000000 Ti
Ti12 1.0 0.571870 0.710160 0.000000 Biso 1.000000 Ti
Ti13 1.0 0.428130 0.710160 0.000000 Biso 1.000000 Ti
Ti14 1.0 0.571870 0.289840 0.000000 Biso 1.000000 Ti
Ti15 1.0 0.289840 0.428130 0.000000 Biso 1.000000 Ti
Ti16 1.0 0.710160 0.571870 0.000000 Biso 1.000000 Ti |
|