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hdguo

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[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

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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

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