版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

>论坛更新日志 (5035)
>考研 (1101)
>导师招生 (899)
>虫友互识 (290)
>文献求助 (285)
>硕博家园 (140)
>考博 (125)
>休闲灌水 (95)
>博后之家 (94)
>论文投稿 (54)
>招聘信息布告栏 (43)
>基金申请 (34)
>找工作 (31)
>外文书籍求助 (25)
>公派出国 (22)
>教师之家 (20)

返回列表

hdguo

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 461.7
散金: 57
帖子: 103
在线: 34.8小时
虫号: 469343
注册: 2007-11-28
专业: 配位化学

[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294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

1楼 2024-03-27 14:10:26

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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

#======================================================================

# 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

赞一下