From 031f241a5e19246d005e8bef47544da462eef41a Mon Sep 17 00:00:00 2001 From: Frederik Date: Sat, 16 Sep 2023 23:19:20 +0200 Subject: [PATCH] changed name of directory of example data --- data/AntiFluorite_Co2O.cif | 37 +++++ data/icsd_000001_cc.cif | 71 +++++++++ data/icsd_000029_cc.cif | 111 ++++++++++++++ ...icsd_001504_cc_r6_lc_2.85_6_tetragonal.xyz | 139 ++++++++++++++++++ .../sim_Ag2O_cc_r4_lc_2.64_4_AntiFlourite.xyz | 49 ++++++ 5 files changed, 407 insertions(+) create mode 100644 data/AntiFluorite_Co2O.cif create mode 100644 data/icsd_000001_cc.cif create mode 100644 data/icsd_000029_cc.cif create mode 100644 data/icsd_001504_cc_r6_lc_2.85_6_tetragonal.xyz create mode 100644 data/sim_Ag2O_cc_r4_lc_2.64_4_AntiFlourite.xyz diff --git a/data/AntiFluorite_Co2O.cif b/data/AntiFluorite_Co2O.cif new file mode 100644 index 0000000..d4530dc --- /dev/null +++ b/data/AntiFluorite_Co2O.cif @@ -0,0 +1,37 @@ +data_image0 +_chemical_formula_structural Co8O4 +_chemical_formula_sum "Co8 O4" +_cell_length_a 4.86543 +_cell_length_b 4.86543 +_cell_length_c 4.86543 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 + +_space_group_name_H-M_alt "P 1" +_space_group_IT_number 1 + +loop_ + _space_group_symop_operation_xyz + '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 + Co Co1 1.0 0.25000 0.25000 0.25000 1.0000 + Co Co2 1.0 0.75000 0.75000 0.25000 1.0000 + Co Co3 1.0 0.75000 0.25000 0.75000 1.0000 + Co Co4 1.0 0.25000 0.75000 0.75000 1.0000 + Co Co5 1.0 0.25000 0.25000 0.75000 1.0000 + Co Co6 1.0 0.75000 0.75000 0.75000 1.0000 + Co Co7 1.0 0.25000 0.75000 0.25000 1.0000 + Co Co8 1.0 0.75000 0.25000 0.25000 1.0000 + O O1 1.0 0.00000 0.00000 0.00000 1.0000 + O O2 1.0 0.00000 0.50000 0.50000 1.0000 + O O3 1.0 0.50000 0.00000 0.50000 1.0000 + O O4 1.0 0.50000 0.50000 0.00000 1.0000 diff --git a/data/icsd_000001_cc.cif b/data/icsd_000001_cc.cif new file mode 100644 index 0000000..a99f615 --- /dev/null +++ b/data/icsd_000001_cc.cif @@ -0,0 +1,71 @@ +data_ICSD +_database_code_ICSH 1 +_audit_creation_date 1986/07/25 +_audit_update_record 2012/02/01 +_chemical_name_systematic 'Oxotetratellurium Dichromate(III)' +_chemical_formula_structural '(Te4 O) (Cr2 O10)' +_chemical_formula_sum 'Cr2 O11 Te4' +_chemical_formula_weight 790.389 +_publ_section_title +; +Cr2 Te4 O11: une structure a anions complexes (Cr2 O10)(1) +; +loop_ +_citation_id +_citation_journal_abbrev +_citation_year +_citation_journal_volume +_citation_journal_issue +_citation_page_first +_citation_page_last +_citation_journal_id_ASTM +primary 'Acta Crystallographica B (24,19638,1982)' 1976 32 * 175 180 ACBCAR +_publ_author_name 'Meunier, G.;Frit, B.;Galy, J.' +_cell_length_a 7.016(3) +_cell_length_b 7.545(3) +_cell_length_c 9.728(3) +_cell_angle_alpha 90. +_cell_angle_beta 99.69(5) +_cell_angle_gamma 90. +_cell_volume 507.61 +_cell_formula_units_Z 2 +_symmetry_space_group_name_H-M 'P 1 21/c 1' +_symmetry_Int_Tables_number 14 +_symmetry_cell_setting monoclinic +_refine_ls_R_factor_all 0.034 +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz + 1 'x, -y+1/2, z+1/2' + 2 '-x, -y, -z' + 3 '-x, y+1/2, -z+1/2' + 4 'x, y, z' +loop_ +_atom_type_symbol +_atom_type_oxidation_number +Cr 3 +O -2 +Te 4 +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 +Te1 Te 4 e 0.1397(1) 0.8599(1) 0.1762(1) 1. 0 +Te2 Te 4 e 0.6723(1) 0.8618(2) 0.4158(1) 1. 0 +Cr1 Cr 4 e 0.3192(3) 0.5019(3) 0.3842(2) 1. 0 +O1 O 4 e 0.158(1) 0.649(1) 0.4866(7) 1. 0 +O2 O 4 e 0.563(1) 0.641(2) 0.4517(8) 1. 0 +O3 O 4 e 0.468(1) 0.375(1) 0.2623(8) 1. 0 +O4 O 4 e 0.127(1) 0.314(1) 0.3429(9) 1. 0 +O5 O 4 e 0.205(1) 0.644(1) 0.2121(7) 1. 0 +O6 O 2 d 0.5 0 0.5 1. 0 + +#End of data_ICSD + + diff --git a/data/icsd_000029_cc.cif b/data/icsd_000029_cc.cif new file mode 100644 index 0000000..a476087 --- /dev/null +++ b/data/icsd_000029_cc.cif @@ -0,0 +1,111 @@ +data_2ICSD +#Commerce on behalf of the United States. All rights reserved. +_database_code_ICSD 29 +_audit_creation_date 1980/01/01 +_audit_update_record 2008/02/01 +_chemical_name_systematic 'Niobium Oxide' +_chemical_formula_structural 'Nb2 O5' +_chemical_formula_sum 'Nb2 O5' +_chemical_formula_weight 265.815 +_publ_section_title 'Structure refinement of h-Nb2 O5' +loop_ +_citation_id +_citation_journal_abbrev +_citation_year +_citation_journal_volume +_citation_journal_issue +_citation_page_first +_citation_page_last +_citation_journal_id_ASTM +primary 'Acta Crystallographica B (24,19638,1982)' 1976 32 * 764 767 ACBCAR +_publ_author_name 'Kato, K.' +_cell_length_a 21.153(7) +_cell_length_b 3.8233(5) +_cell_length_c 19.3560(50) +_cell_angle_alpha 90. +_cell_angle_beta 119.80(2) +_cell_angle_gamma 90. +_cell_volume 1358.4 +_cell_formula_units_Z 14 +_symmetry_space_group_name_H-M 'P 1 2/m 1' +_symmetry_Int_Tables_number 10 +_symmetry_cell_setting monoclinic +_refine_ls_R_factor_all 0.052 +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz + 1 '-x, y, -z' + 2 '-x, -y, -z' + 3 'x, -y, z' + 4 'x, y, z' +loop_ +_atom_type_symbol +_atom_type_oxidation_number +Nb 5 +O -2 +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_B_iso_or_equiv +Nb1 Nb 2 i 0 0.2285(3) 0 0.5 0 0 +Nb2 Nb 1 g 0.5 0 0.5 1. 0 0 +Nb3 Nb 2 m 0.16430(3) 0 0.00353(3) 1. 0 0 +Nb4 Nb 2 m 0.23623(3) 0 0.23134(3) 1. 0 0 +Nb5 Nb 2 m 0.30284(3) 0 0.45456(3) 1. 0 0 +Nb6 Nb 2 m 0.36087(3) 0 0.04553(3) 1. 0 0 +Nb7 Nb 2 m 0.43325(3) 0 0.27741(4) 1. 0 0 +Nb8 Nb 2 m 0.56270(3) 0 0.09346(3) 1. 0 0 +Nb9 Nb 2 m 0.62943(3) 0 0.32219(3) 1. 0 0 +Nb10 Nb 2 n 0.09353(3) 0.5 0.20187(3) 1. 0 0 +Nb11 Nb 2 n 0.15921(3) 0.5 0.42410(3) 1. 0 0 +Nb12 Nb 2 n 0.70330(3) 0.5 0.12414(3) 1. 0 0 +Nb13 Nb 2 n 0.77056(3) 0.5 0.35151(3) 1. 0 0 +Nb14 Nb 2 n 0.89895(3) 0.5 0.16353(3) 1. 0 0 +Nb15 Nb 2 n 0.96461(3) 0.5 0.38928(4) 1. 0 0 +O1 O 1 f 0 0.5 0.5 1. 0 1.16 +O2 O 1 h 0.5 0.5 0.5 1. 0 1.26 +O3 O 2 m 0.1180(2) 0 0.2012(2) 1. 0 0.56 +O4 O 2 m 0.1867(2) 0 0.4314(2) 1. 0 0.45 +O5 O 2 m 0.1931(2) 0 0.1067(3) 1. 0 0.7 +O6 O 2 m 0.2639(2) 0 0.3395(3) 1. 0 0.75 +O7 O 2 m 0.2619(2) 0 0.0139(3) 1. 0 0.73 +O8 O 2 m 0.3257(3) 0 0.2417(3) 1. 0 0.92 +O9 O 2 m 0.3971(3) 0 0.4790(3) 1. 0 0.93 +O10 O 2 m 0.4032(2) 0 0.1497(3) 1. 0 0.74 +O11 O 2 m 0.4624(3) 0 0.3833(3) 1. 0 1.07 +O12 O 2 m 0.4611(2) 0 0.0382(2) 1. 0 0.4 +O13 O 2 m 0.5344(2) 0 0.2954(3) 1. 0 0.85 +O14 O 2 m 0.5898(2) 0 0.1959(2) 1. 0 0.63 +O15 O 2 m 0.6701(2) 0 0.4306(2) 1. 0 0.65 +O16 O 2 m 0.6707(2) 0 0.0961(2) 1. 0 0.36 +O17 O 2 m 0.7411(2) 0 0.3357(2) 1. 0 0.46 +O18 O 2 m 0.8858(2) 0 0.1341(2) 1. 0 0.49 +O19 O 2 m 0.9412(2) 0 0.0303(2) 1. 0 0.68 +O20 O 2 m 0.9638(3) 0 0.3798(3) 1. 0 0.97 +O21 O 2 n 0.0608(2) 0.5 0.0837(3) 1. 0 0.91 +O22 O 2 n 0.0668(2) 0.5 0.4051(3) 1. 0 0.89 +O23 O 2 n 0.1327(2) 0.5 0.3122(2) 1. 0 0.67 +O24 O 2 n 0.2062(2) 0.5 0.2184(2) 1. 0 0.45 +O25 O 2 n 0.2764(2) 0.5 0.4504(2) 1. 0 0.44 +O26 O 2 n 0.3551(2) 0.5 0.0113(2) 1. 0 0.44 +O27 O 2 n 0.4275(3) 0.5 0.2616(3) 1. 0 0.87 +O28 O 2 n 0.5855(2) 0.5 0.0884(2) 1. 0 0.44 +O29 O 2 n 0.6535(2) 0.5 0.3176(2) 1. 0 0.39 +O30 O 2 n 0.7263(2) 0.5 0.2257(3) 1. 0 0.69 +O31 O 2 n 0.7987(2) 0.5 0.4577(3) 1. 0 0.78 +O32 O 2 n 0.7917(2) 0.5 0.1318(3) 1. 0 0.73 +O33 O 2 n 0.8613(3) 0.5 0.3614(3) 1. 0 0.95 +O34 O 2 n 0.8474(2) 0.5 0.0283(2) 1. 0 0.46 +O35 O 2 n 0.9280(2) 0.5 0.2664(3) 1. 0 0.83 +O36 O 2 n -.0029(2) 0.5 0.1762(3) 1. 0 0.72 + +#End of data_2ICSD + + diff --git a/data/icsd_001504_cc_r6_lc_2.85_6_tetragonal.xyz b/data/icsd_001504_cc_r6_lc_2.85_6_tetragonal.xyz new file mode 100644 index 0000000..23ef8a5 --- /dev/null +++ b/data/icsd_001504_cc_r6_lc_2.85_6_tetragonal.xyz @@ -0,0 +1,139 @@ +137 + +V 4.554599999999999 0.000000000000000 2.852800000000002 +V 4.554599999999999 0.000000000000000 0.000000000000000 +V 4.554599999999999 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