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
35 lines
1.0 KiB
Plaintext
35 lines
1.0 KiB
Plaintext
# generated using pymatgen
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data_NaCl
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 5.69169400
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_cell_length_b 5.69169400
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_cell_length_c 5.69169400
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_cell_angle_alpha 90.00000000
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_cell_angle_beta 90.00000000
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_cell_angle_gamma 90.00000000
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural NaCl
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_chemical_formula_sum 'Na4 Cl4'
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_cell_volume 184.38459333
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_cell_formula_units_Z 4
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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Na Na0 1 0.00000000 0.00000000 0.00000000 1
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Na Na1 1 0.00000000 0.50000000 0.50000000 1
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Na Na2 1 0.50000000 0.00000000 0.50000000 1
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Na Na3 1 0.50000000 0.50000000 0.00000000 1
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Cl Cl4 1 0.50000000 0.00000000 0.00000000 1
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Cl Cl5 1 0.50000000 0.50000000 0.50000000 1
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Cl Cl6 1 0.00000000 0.00000000 0.50000000 1
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Cl Cl7 1 0.00000000 0.50000000 0.00000000 1
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