311 lines
15 KiBLFS
Plaintext
311 lines
15 KiBLFS
Plaintext
# generated using pymatgen
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data_C
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 10.10881200
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_cell_length_b 17.41226200
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_cell_length_c 17.99996300
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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 C
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_chemical_formula_sum C280
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_cell_volume 3168.30458231
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_cell_formula_units_Z 280
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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_type_symbol
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_atom_type_oxidation_number
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C0+ 0.0
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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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C0+ C0 1 0.27521600 0.09613800 0.42972000 1
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C0+ C1 1 0.57113550 0.05540650 0.81742600 1
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C0+ C4 1 0.72478400 0.09613800 0.42972000 1
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C0+ C5 1 0.43115350 0.30865550 0.11417200 1
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C0+ C6 1 0.16295300 0.11798700 0.31727600 1
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|
|
C0+ C247 1 0.22459600 0.47511600 0.88607700 1
|
|
C0+ C248 1 0.88399600 0.61731100 0.47207200 1
|
|
C0+ C249 1 0.24613750 0.72709750 0.68293000 1
|
|
C0+ C250 1 0.70539450 0.46069550 0.81741600 1
|
|
C0+ C251 1 0.80336000 0.75915000 0.75000000 1
|
|
C0+ C252 1 0.29412750 0.65295650 0.38577400 1
|
|
C0+ C253 1 0.74040400 0.50180500 0.25000000 1
|
|
C0+ C254 1 0.70539450 0.53930450 0.31741600 1
|
|
C0+ C255 1 0.70539450 0.46069550 0.68258400 1
|
|
C0+ C256 1 0.29460550 0.53930450 0.18258400 1
|
|
C0+ C257 1 0.74622500 0.27037400 0.61416400 1
|
|
C0+ C258 1 0.77540400 0.52488400 0.11392300 1
|
|
C0+ C259 1 0.29460550 0.53930450 0.31741600 1
|
|
C0+ C260 1 0.75386250 0.27290250 0.18293000 1
|
|
C0+ C261 1 0.25377500 0.72962600 0.38583600 1
|
|
C0+ C262 1 0.13964150 0.82210350 0.31718300 1
|
|
C0+ C263 1 0.25377500 0.27037400 0.88583600 1
|
|
C0+ C264 1 0.85631250 0.45282450 0.25000000 1
|
|
C0+ C265 1 0.77540400 0.47511600 0.61392300 1
|
|
C0+ C266 1 0.22478400 0.40386200 0.57028000 1
|
|
C0+ C267 1 0.33704700 0.61798700 0.31727600 1
|
|
C0+ C268 1 0.86035850 0.82210350 0.18281700 1
|
|
C0+ C269 1 0.74040400 0.49819500 0.75000000 1
|
|
C0+ C270 1 0.15396100 0.83949700 0.75000000 1
|
|
C0+ C271 1 0.33704700 0.38201300 0.81727600 1
|
|
C0+ C272 1 0.13964150 0.17789650 0.81718300 1
|
|
C0+ C273 1 0.70587250 0.34704350 0.61422600 1
|
|
C0+ C274 1 0.11590950 0.52346150 0.61383600 1
|
|
C0+ C275 1 0.75386250 0.72709750 0.81707000 1
|
|
C0+ C276 1 0.93115350 0.19134450 0.88582800 1
|
|
C0+ C277 1 0.92886450 0.44459350 0.31742600 1
|
|
C0+ C278 1 0.11590950 0.47653850 0.11383600 1
|
|
C0+ C279 1 0.06884650 0.80865550 0.38582800 1
|