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[求助]
求助MIL-125(Ti)的CIF 文件 已有1人参与
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| 求助MIL-125(Ti)的CIF 文件 |
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rlafite
木虫 (正式写手)
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【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
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
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#====================================================================== # 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 |
2楼2024-03-27 23:07:51