| 查看: 1066 | 回复: 1 | |||
[求助]
求助MIL-125(Ti)的CIF 文件 已有1人参与
|
| 求助MIL-125(Ti)的CIF 文件 |
回复此楼» 猜你喜欢
zotero的advanced material模板没有更新，有人有新版的cls文件吗
已经有2人回复
-
【高校联合举办】2026年第五届服务机器人国际会议（ICoSR 2026）
已经有0人回复
-
无机化学论文润色/翻译怎么收费?
已经有164人回复
-
深圳大学化学与环境工程学院超分子团队招收2026级申请-考核制博士生
已经有8人回复
-
中南大学化学化工学院易小艺教授课题组招收2026级博士研究生（第二轮）
已经有0人回复
-
求助
已经有0人回复
-
0703化学26考研调剂，一志愿南昌大学
已经有2人回复
-
有没有化学、材料专业的同学需要调剂 考虑天津高效的可以邮件或者私信
已经有1人回复
-
26年博士招生
已经有15人回复
-
江西理工大学功能晶态材料方向刘遂军课题组招收2026年秋季入学博士研究生
已经有9人回复
rlafite
木虫 (正式写手)
- 应助: 190 (高中生)
- 金币: 9918.6
- 红花: 28
- 沙发: 1
- 帖子: 895
- 在线: 341.1小时
- 虫号: 4563202
- 注册: 2016-04-02
- 性别: GG
- 专业: 同步辐射技术及其应用
【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
|
#====================================================================== # 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
