lizhanyuan
a943c1e961
- Jade: 15个任务JSON更新 (instruction细化 + metadata.steps详细展开) - VESTA: 10个任务JSON重构 (统一使用NaCl.cif/anatase_TiO2.cif + 步骤重写) - VESTA: 删除task1, 新增2个CIF数据文件 - 新增 test_final.json (11 jade + 10 vesta = 21 tasks) - run_proxmox.sh: MODEL→gpt-5.4, MAX_STEPS→35, TEST_META→test_final.json
113 lines
2.8 KiB
Plaintext
113 lines
2.8 KiB
Plaintext
#------------------------------------------------------------------------------
|
|
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
|
|
#$Revision: 282068 $
|
|
#$URL: svn://localhost/cod/cif/5/00/02/5000223.cif $
|
|
#------------------------------------------------------------------------------
|
|
#
|
|
# This file is available in the Crystallography Open Database (COD),
|
|
# http://www.crystallography.net/
|
|
#
|
|
# All data on this site have been placed in the public domain by the
|
|
# contributors.
|
|
#
|
|
data_5000223
|
|
loop_
|
|
_publ_author_name
|
|
'Horn, M'
|
|
'Schwerdtfeger, C F'
|
|
'Meagher, E P'
|
|
_publ_section_title
|
|
;
|
|
Refinement of the structure of anatase at several temperatures
|
|
Sample: T = 300 C
|
|
;
|
|
_journal_name_full
|
|
;
|
|
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
|
|
Kristallchemie (-144,1977)
|
|
;
|
|
_journal_page_first 273
|
|
_journal_page_last 281
|
|
_journal_volume 136
|
|
_journal_year 1972
|
|
_chemical_compound_source 'Lengenbach quarry, Binnatal, Switzerland'
|
|
_chemical_formula_structural TiO2
|
|
_chemical_formula_sum 'O2 Ti'
|
|
_chemical_name_mineral Anatase
|
|
_chemical_name_systematic 'Titanium oxide'
|
|
_space_group_IT_number 141
|
|
_symmetry_cell_setting tetragonal
|
|
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
|
|
_symmetry_space_group_name_H-M 'I 41/a m d :1'
|
|
_cell_angle_alpha 90
|
|
_cell_angle_beta 90
|
|
_cell_angle_gamma 90
|
|
_cell_formula_units_Z 4
|
|
_cell_length_a 3.7892(4)
|
|
_cell_length_b 3.7892(4)
|
|
_cell_length_c 9.537(1)
|
|
_cell_volume 136.9
|
|
_database_code_amcsd 0010736
|
|
_diffrn_ambient_temperature 573.15
|
|
_exptl_crystal_density_diffrn 3.875
|
|
_refine_ls_R_factor_all 0.023
|
|
_cod_original_sg_symbol_H-M 'I 41/a m d S'
|
|
_cod_original_formula_sum 'Ti O2'
|
|
_cod_database_code 5000223
|
|
loop_
|
|
_space_group_symop_operation_xyz
|
|
x,y,z
|
|
-x,-y,z
|
|
x,1/2+y,1/4-z
|
|
-x,1/2-y,1/4-z
|
|
-x,y,z
|
|
x,-y,z
|
|
-x,1/2+y,1/4-z
|
|
x,1/2-y,1/4-z
|
|
y,x,-z
|
|
-y,-x,-z
|
|
y,1/2+x,1/4+z
|
|
-y,1/2-x,1/4+z
|
|
-y,x,-z
|
|
y,-x,-z
|
|
-y,1/2+x,1/4+z
|
|
y,1/2-x,1/4+z
|
|
1/2+x,1/2+y,1/2+z
|
|
1/2-x,1/2-y,1/2+z
|
|
1/2+x,y,3/4-z
|
|
1/2-x,-y,3/4-z
|
|
1/2-x,1/2+y,1/2+z
|
|
1/2+x,1/2-y,1/2+z
|
|
1/2-x,y,3/4-z
|
|
1/2+x,-y,3/4-z
|
|
1/2+y,1/2+x,1/2-z
|
|
1/2-y,1/2-x,1/2-z
|
|
1/2+y,x,3/4+z
|
|
1/2-y,-x,3/4+z
|
|
1/2-y,1/2+x,1/2-z
|
|
1/2+y,1/2-x,1/2-z
|
|
1/2-y,x,3/4+z
|
|
1/2+y,-x,3/4+z
|
|
loop_
|
|
_atom_site_label
|
|
_atom_site_type_symbol
|
|
_atom_site_symmetry_multiplicity
|
|
_atom_site_Wyckoff_symbol
|
|
_atom_site_fract_x
|
|
_atom_site_fract_y
|
|
_atom_site_fract_z
|
|
_atom_site_occupancy
|
|
_atom_site_attached_hydrogens
|
|
_atom_site_calc_flag
|
|
Ti1 Ti4+ 4 a 0. 0. 0. 1. 0 d
|
|
O1 O2- 8 e 0. 0. 0.2079(2) 1. 0 d
|
|
loop_
|
|
_atom_type_symbol
|
|
_atom_type_oxidation_number
|
|
Ti4+ 4.000
|
|
O2- -2.000
|
|
loop_
|
|
_cod_related_entry_id
|
|
_cod_related_entry_database
|
|
_cod_related_entry_code
|
|
1 AMCSD 0010736 |