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herouying

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[求助] 求助KC8的cif 石墨與金屬鉀反應(yīng)生成的鉀的石墨插層化合物KC8的晶體cif 已有1人參與

求助KC8的cif 石墨與金屬鉀反應(yīng)生成的鉀的石墨插層化合物KC8的晶體cif

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1樓 2024-04-01 08:21:04

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herouying

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引用回帖:

2樓: Originally posted by rlafite at 2024-04-03 00:25:18
# generated using pymatgen
data_KC8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97615600
_cell_length_b 8.63161000
_cell_length_c 21.44108000
_cell_angle_alpha 90.00000000
...

沒(méi)有cif嗎？

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3樓2024-04-03 07:59:58

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rlafite

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【答案】應(yīng)助回帖

感謝參與，應(yīng)助指數(shù) +1

# generated using pymatgen
data_KC8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97615600
_cell_length_b 8.63161000
_cell_length_c 21.44108000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KC8
_chemical_formula_sum 'K8 C64'
_cell_volume 920.94236880
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K  K0  1  0.00000000  0.00000000  0.00000000  1
  K  K1  1  0.25000000  0.75000000  0.75000000  1
  K  K2  1  0.00000000  0.50000000  0.50000000  1
  K  K3  1  0.25000000  0.25000000  0.25000000  1
  K  K4  1  0.50000000  0.00000000  0.50000000  1
  K  K5  1  0.75000000  0.75000000  0.25000000  1
  K  K6  1  0.50000000  0.50000000  0.00000000  1
  K  K7  1  0.75000000  0.25000000  0.75000000  1
  C  C8  1  0.25010150  0.91631600  0.87505050  1
  C  C9  1  0.25010150  0.58368400  0.62494950  1
  C  C10  1  0.24989850  0.91631600  0.62494950  1
  C  C11  1  0.24989850  0.58368400  0.87505050  1
  C  C12  1  0.99989850  0.83368400  0.87494950  1
  C  C13  1  0.99989850  0.66631600  0.62505050  1
  C  C14  1  0.50010150  0.83368400  0.62505050  1
  C  C15  1  0.50010150  0.66631600  0.87494950  1
  C  C16  1  0.74993400  0.91629900  0.87413000  1
  C  C17  1  0.74993400  0.58370100  0.62587000  1
  C  C18  1  0.75006600  0.91629900  0.62587000  1
  C  C19  1  0.75006600  0.58370100  0.87413000  1
  C  C20  1  0.50006600  0.83370100  0.87587000  1
  C  C21  1  0.50006600  0.66629900  0.62413000  1
  C  C22  1  0.99993400  0.83370100  0.62413000  1
  C  C23  1  0.99993400  0.66629900  0.87587000  1
  C  C24  1  0.25010150  0.41631600  0.37505050  1
  C  C25  1  0.25010150  0.08368400  0.12494950  1
  C  C26  1  0.24989850  0.41631600  0.12494950  1
  C  C27  1  0.24989850  0.08368400  0.37505050  1
  C  C28  1  0.99989850  0.33368400  0.37494950  1
  C  C29  1  0.99989850  0.16631600  0.12505050  1
  C  C30  1  0.50010150  0.33368400  0.12505050  1
  C  C31  1  0.50010150  0.16631600  0.37494950  1
  C  C32  1  0.74993400  0.41629900  0.37413000  1
  C  C33  1  0.74993400  0.08370100  0.12587000  1
  C  C34  1  0.75006600  0.41629900  0.12587000  1
  C  C35  1  0.75006600  0.08370100  0.37413000  1
  C  C36  1  0.50006600  0.33370100  0.37587000  1
  C  C37  1  0.50006600  0.16629900  0.12413000  1
  C  C38  1  0.99993400  0.33370100  0.12413000  1
  C  C39  1  0.99993400  0.16629900  0.37587000  1
  C  C40  1  0.75010150  0.91631600  0.37505050  1
  C  C41  1  0.75010150  0.58368400  0.12494950  1
  C  C42  1  0.74989850  0.91631600  0.12494950  1
  C  C43  1  0.74989850  0.58368400  0.37505050  1
  C  C44  1  0.49989850  0.83368400  0.37494950  1
  C  C45  1  0.49989850  0.66631600  0.12505050  1
  C  C46  1  0.00010150  0.83368400  0.12505050  1
  C  C47  1  0.00010150  0.66631600  0.37494950  1
  C  C48  1  0.24993400  0.91629900  0.37413000  1
  C  C49  1  0.24993400  0.58370100  0.12587000  1
  C  C50  1  0.25006600  0.91629900  0.12587000  1
  C  C51  1  0.25006600  0.58370100  0.37413000  1
  C  C52  1  0.00006600  0.83370100  0.37587000  1
  C  C53  1  0.00006600  0.66629900  0.12413000  1
  C  C54  1  0.49993400  0.83370100  0.12413000  1
  C  C55  1  0.49993400  0.66629900  0.37587000  1
  C  C56  1  0.75010150  0.41631600  0.87505050  1
  C  C57  1  0.75010150  0.08368400  0.62494950  1
  C  C58  1  0.74989850  0.41631600  0.62494950  1
  C  C59  1  0.74989850  0.08368400  0.87505050  1
  C  C60  1  0.49989850  0.33368400  0.87494950  1
  C  C61  1  0.49989850  0.16631600  0.62505050  1
  C  C62  1  0.00010150  0.33368400  0.62505050  1
  C  C63  1  0.00010150  0.16631600  0.87494950  1
  C  C64  1  0.24993400  0.41629900  0.87413000  1
  C  C65  1  0.24993400  0.08370100  0.62587000  1
  C  C66  1  0.25006600  0.41629900  0.62587000  1
  C  C67  1  0.25006600  0.08370100  0.87413000  1
  C  C68  1  0.00006600  0.33370100  0.87587000  1
  C  C69  1  0.00006600  0.16629900  0.62413000  1
  C  C70  1  0.49993400  0.33370100  0.62413000  1
  C  C71  1  0.49993400  0.16629900  0.87587000  1

贊一下

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2樓2024-04-03 00:25:18

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rlafite

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【答案】應(yīng)助回帖

引用回帖:

3樓: Originally posted by herouying at 2024-04-02 11:59:58
沒(méi)有cif嗎？...

MM，這就是cif里的內(nèi)容呀。
你打開(kāi)“記事本”(notepad)，然后拷貝我發(fā)給你的內(nèi)容，另存為KC8.cif，
你就可以用VESTA看到KC8的結(jié)構(gòu)了

贊一下(2人)

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4樓2024-04-03 22:16:10

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