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記得天下新蟲 (小有名氣)
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[求助]
求助PDF卡片對應(yīng)的cif 已有1人參與
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PDF #04-006-9440(Cs3TbCl6) @jackdeng @lich666 發(fā)自小木蟲Android客戶端 |
新蟲 (小有名氣)
木蟲 (正式寫手)
newbie
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data_created_by_vaspkit_code _audit_creation_date Mon Nov 28 16:26:11 2022 _pd_phase_name 'CIF files' _cell_length_a 8.37484985 _cell_length_b 13.55390294 _cell_length_c 26.80426178 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _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_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Cs001 1.0 0.182750 0.753769 0.836502 Uiso 1.00 Cs Cs002 1.0 0.236075 0.078230 0.552761 Uiso 1.00 Cs Cs003 1.0 0.763925 0.921770 0.052761 Uiso 1.00 Cs Cs004 1.0 0.817250 0.253769 0.663498 Uiso 1.00 Cs Cs005 1.0 0.763925 0.578230 0.947239 Uiso 1.00 Cs Cs006 1.0 0.763925 0.921770 0.447239 Uiso 1.00 Cs Cs007 1.0 0.311630 0.409395 0.652659 Uiso 1.00 Cs Cs008 1.0 0.688370 0.909395 0.652659 Uiso 1.00 Cs Cs009 1.0 0.236075 0.421770 0.447239 Uiso 1.00 Cs Cs010 1.0 0.817250 0.246231 0.336502 Uiso 1.00 Cs Cs011 1.0 0.236075 0.421770 0.052761 Uiso 1.00 Cs Cs012 1.0 0.688370 0.590605 0.152659 Uiso 1.00 Cs Cs013 1.0 0.688370 0.909395 0.847341 Uiso 1.00 Cs Cs014 1.0 0.311630 0.409395 0.847341 Uiso 1.00 Cs Cs015 1.0 0.311630 0.090605 0.152659 Uiso 1.00 Cs Cs016 1.0 0.311630 0.090605 0.347341 Uiso 1.00 Cs Cs017 1.0 0.182750 0.746231 0.336502 Uiso 1.00 Cs Cs018 1.0 0.688370 0.590605 0.347341 Uiso 1.00 Cs Cs019 1.0 0.763925 0.578230 0.552761 Uiso 1.00 Cs Cs020 1.0 0.817250 0.253769 0.836502 Uiso 1.00 Cs Cs021 1.0 0.817250 0.246231 0.163498 Uiso 1.00 Cs Cs022 1.0 0.236075 0.078230 0.947239 Uiso 1.00 Cs Cs023 1.0 0.182750 0.753769 0.663498 Uiso 1.00 Cs Cs024 1.0 0.182750 0.746231 0.163498 Uiso 1.00 Cs Tb001 1.0 0.258271 0.081362 0.750000 Uiso 1.00 Tb Tb002 1.0 0.741729 0.581362 0.750000 Uiso 1.00 Tb Tb003 1.0 0.789598 0.250000 0.000000 Uiso 1.00 Tb Tb004 1.0 0.210402 0.750000 0.000000 Uiso 1.00 Tb Tb005 1.0 0.741729 0.918638 0.250000 Uiso 1.00 Tb Tb006 1.0 0.258271 0.418638 0.250000 Uiso 1.00 Tb Tb007 1.0 0.789598 0.250000 0.500000 Uiso 1.00 Tb Tb008 1.0 0.210402 0.750000 0.500000 Uiso 1.00 Tb Cl001 1.0 0.455942 0.367568 0.324969 Uiso 1.00 Cl Cl002 1.0 0.028967 0.320614 0.942100 Uiso 1.00 Cl Cl003 1.0 0.427789 0.837559 0.558715 Uiso 1.00 Cl Cl004 1.0 0.790364 0.412819 0.444071 Uiso 1.00 Cl Cl005 1.0 0.790364 0.087181 0.555929 Uiso 1.00 Cl Cl006 1.0 0.209636 0.587181 0.944071 Uiso 1.00 Cl Cl007 1.0 0.572211 0.337559 0.941285 Uiso 1.00 Cl Cl008 1.0 0.455942 0.132432 0.824969 Uiso 1.00 Cl Cl009 1.0 0.427789 0.662441 0.058715 Uiso 1.00 Cl Cl010 1.0 0.948953 0.527047 0.821514 Uiso 1.00 Cl Cl011 1.0 0.606182 0.400551 0.750000 Uiso 1.00 Cl Cl012 1.0 0.028967 0.320614 0.557900 Uiso 1.00 Cl Cl013 1.0 0.028967 0.179386 0.057900 Uiso 1.00 Cl Cl014 1.0 0.209636 0.587181 0.555929 Uiso 1.00 Cl Cl015 1.0 0.028967 0.179386 0.442100 Uiso 1.00 Cl Cl016 1.0 0.572211 0.162441 0.058715 Uiso 1.00 Cl Cl017 1.0 0.544058 0.632432 0.824969 Uiso 1.00 Cl Cl018 1.0 0.544058 0.867568 0.324969 Uiso 1.00 Cl Cl019 1.0 0.572211 0.337559 0.558715 Uiso 1.00 Cl Cl020 1.0 0.133155 0.265245 0.750000 Uiso 1.00 Cl Cl021 1.0 0.971033 0.679386 0.057900 Uiso 1.00 Cl Cl022 1.0 0.427789 0.662441 0.441285 Uiso 1.00 Cl Cl023 1.0 0.790364 0.087181 0.944071 Uiso 1.00 Cl Cl024 1.0 0.606182 0.099449 0.250000 Uiso 1.00 Cl Cl025 1.0 0.051047 0.027047 0.678486 Uiso 1.00 Cl Cl026 1.0 0.572211 0.162441 0.441285 Uiso 1.00 Cl Cl027 1.0 0.971033 0.679386 0.442100 Uiso 1.00 Cl Cl028 1.0 0.948953 0.972953 0.321514 Uiso 1.00 Cl Cl029 1.0 0.209636 0.912819 0.055929 Uiso 1.00 Cl Cl030 1.0 0.051047 0.472953 0.178486 Uiso 1.00 Cl Cl031 1.0 0.393818 0.900551 0.750000 Uiso 1.00 Cl Cl032 1.0 0.971033 0.820614 0.942100 Uiso 1.00 Cl Cl033 1.0 0.455942 0.367568 0.175031 Uiso 1.00 Cl Cl034 1.0 0.133155 0.234755 0.250000 Uiso 1.00 Cl Cl035 1.0 0.971033 0.820614 0.557900 Uiso 1.00 Cl Cl036 1.0 0.051047 0.472953 0.321514 Uiso 1.00 Cl Cl037 1.0 0.948953 0.527047 0.678486 Uiso 1.00 Cl Cl038 1.0 0.790364 0.412819 0.055929 Uiso 1.00 Cl Cl039 1.0 0.866845 0.734755 0.250000 Uiso 1.00 Cl Cl040 1.0 0.455942 0.132432 0.675031 Uiso 1.00 Cl Cl041 1.0 0.866845 0.765245 0.750000 Uiso 1.00 Cl Cl042 1.0 0.209636 0.912819 0.444071 Uiso 1.00 Cl Cl043 1.0 0.544058 0.867568 0.175031 Uiso 1.00 Cl Cl044 1.0 0.051047 0.027047 0.821514 Uiso 1.00 Cl Cl045 1.0 0.427789 0.837559 0.941285 Uiso 1.00 Cl Cl046 1.0 0.393818 0.599449 0.250000 Uiso 1.00 Cl Cl047 1.0 0.948953 0.972953 0.178486 Uiso 1.00 Cl Cl048 1.0 0.544058 0.632432 0.675031 Uiso 1.00 Cl |
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