Datasets:
c-bone
/
mp_20_diffscp

Dataset card Data Studio Files Community
1
Database
stringclasses
1 value
Material ID
stringlengths
4
10
Reduced Formula
stringlengths
1
18
CIF
stringlengths
760
1.74k
mp_20
mp-20444
GdIn2Rh
data_[Gd2In4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [5.5331] _cell_length_b [5.5331] _cell_length_c [8.0306] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [133.2639] _symmetry_Int_Tables_number [1] _chemical_formula_structural [GdIn2Rh] _chemical_formula_sum '[Gd2 In4 Rh2]' _cell_volume [179.0315] _cell_formula_units_Z [2] 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 [ Gd Gd0 1 0.0673 0.9327 0.2500 1 Gd Gd1 1 0.9327 0.0673 0.7500 1 In In2 1 0.6448 0.3552 0.5506 1 In In3 1 0.3552 0.6448 0.4494 1 In In4 1 0.6448 0.3552 0.9494 1 In In5 1 0.3552 0.6448 0.0506 1 Rh Rh6 1 0.2164 0.7836 0.7500 1 Rh Rh7 1 0.7836 0.2164 0.2500 1 ]
mp_20
mp-567210
TbInAu2
data_[Tb1In1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [4.9620] _cell_length_b [4.9620] _cell_length_c [4.9620] _cell_angle_alpha [60.0000] _cell_angle_beta [60.0000] _cell_angle_gamma [60.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [TbInAu2] _chemical_formula_sum '[Tb1 In1 Au2]' _cell_volume [86.3878] _cell_formula_units_Z [1] 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 [ Tb Tb0 1 0.5000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 Au Au2 1 0.7500 0.7500 0.7500 1 Au Au3 1 0.2500 0.2500 0.2500 1 ]
mp_20
mp-998744
TlGeCl3
data_[Tl1Ge1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [5.3281] _cell_length_b [5.3281] _cell_length_c [5.3219] _cell_angle_alpha [89.2262] _cell_angle_beta [89.2262] _cell_angle_gamma [89.1619] _symmetry_Int_Tables_number [1] _chemical_formula_structural [TlGeCl3] _chemical_formula_sum '[Tl1 Ge1 Cl3]' _cell_volume [151.0393] _cell_formula_units_Z [1] 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 [ Tl Tl0 1 0.9891 0.9891 0.0090 1 Ge Ge1 1 0.4805 0.4805 0.4675 1 Cl Cl2 1 0.4970 0.0200 0.4769 1 Cl Cl3 1 0.5031 0.5031 0.0056 1 Cl Cl4 1 0.0200 0.4970 0.4769 1 ]
mp_20
mp-1174519
Li5Mn3O8
data_[Li5Mn3O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [5.8802] _cell_length_b [5.8802] _cell_length_c [5.1656] _cell_angle_alpha [71.5679] _cell_angle_beta [71.5679] _cell_angle_gamma [58.5497] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li5Mn3O8] _chemical_formula_sum '[Li5 Mn3 O8]' _cell_volume [142.0070] _cell_formula_units_Z [1] 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 [ Li Li0 1 0.5000 0.0000 0.0000 1 Li Li1 1 0.0000 0.5000 0.0000 1 Li Li2 1 0.7472 0.7472 0.5074 1 Li Li3 1 0.2528 0.2528 0.4926 1 Li Li4 1 0.5000 0.5000 0.0000 1 Mn Mn5 1 0.0000 0.0000 0.0000 1 Mn Mn6 1 0.2529 0.7471 0.5000 1 Mn Mn7 1 0.7471 0.2529 0.5000 1 O O8 1 0.3474 0.8668 0.7423 1 O O9 1 0.8668 0.3474 0.7423 1 O O10 1 0.6154 0.6154 0.2813 1 O O11 1 0.1191 0.1191 0.2771 1 O O12 1 0.6526 0.1332 0.2577 1 O O13 1 0.1332 0.6526 0.2577 1 O O14 1 0.8809 0.8809 0.7229 1 O O15 1 0.3846 0.3846 0.7187 1 ]
mp_20
mp-861656
Ti2CrIr
data_[Ti2Cr1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [4.3408] _cell_length_b [4.3408] _cell_length_c [4.3408] _cell_angle_alpha [60.0000] _cell_angle_beta [60.0000] _cell_angle_gamma [60.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Ti2CrIr] _chemical_formula_sum '[Ti2 Cr1 Ir1]' _cell_volume [57.8353] _cell_formula_units_Z [1] 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 [ Ti Ti0 1 0.2500 0.2500 0.2500 1 Ti Ti1 1 0.7500 0.7500 0.7500 1 Cr Cr2 1 0.5000 0.5000 0.5000 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 ]
mp_20
mp-10429
LaYO3
data_[La4Y4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [5.9159] _cell_length_b [6.1236] _cell_length_c [8.6109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LaYO3] _chemical_formula_sum '[La4 Y4 O12]' _cell_volume [311.9431] _cell_formula_units_Z [4] 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 [ La La0 1 0.9841 0.4523 0.2500 1 La La1 1 0.4841 0.0477 0.7500 1 La La2 1 0.5159 0.9523 0.2500 1 La La3 1 0.0159 0.5477 0.7500 1 Y Y4 1 0.0000 0.0000 0.0000 1 Y Y5 1 0.5000 0.5000 0.0000 1 Y Y6 1 0.5000 0.5000 0.5000 1 Y Y7 1 0.0000 0.0000 0.5000 1 O O8 1 0.6911 0.1930 0.0709 1 O O9 1 0.1911 0.3070 0.9291 1 O O10 1 0.8089 0.6930 0.4291 1 O O11 1 0.3089 0.8070 0.5709 1 O O12 1 0.3089 0.8070 0.9291 1 O O13 1 0.8089 0.6930 0.0709 1 O O14 1 0.1911 0.3070 0.5709 1 O O15 1 0.6911 0.1930 0.4291 1 O O16 1 0.1327 0.0627 0.2500 1 O O17 1 0.6327 0.4373 0.7500 1 O O18 1 0.3673 0.5627 0.2500 1 O O19 1 0.8673 0.9373 0.7500 1 ]
mp_20
mp-21857
Cs(WO3)2
data_[Cs2W4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [7.4428] _cell_length_b [7.4428] _cell_length_c [7.4428] _cell_angle_alpha [60.0000] _cell_angle_beta [60.0000] _cell_angle_gamma [60.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Cs(WO3)2] _chemical_formula_sum '[Cs2 W4 O12]' _cell_volume [291.5379] _cell_formula_units_Z [2] 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 [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Cs Cs1 1 0.2500 0.2500 0.2500 1 W W2 1 0.1250 0.6250 0.6250 1 W W3 1 0.6250 0.6250 0.6250 1 W W4 1 0.6250 0.1250 0.6250 1 W W5 1 0.6250 0.6250 0.1250 1 O O6 1 0.5646 0.9354 0.5646 1 O O7 1 0.3146 0.6854 0.3146 1 O O8 1 0.5646 0.5646 0.9354 1 O O9 1 0.9354 0.5646 0.5646 1 O O10 1 0.5646 0.9354 0.9354 1 O O11 1 0.9354 0.9354 0.5646 1 O O12 1 0.9354 0.5646 0.9354 1 O O13 1 0.6854 0.3146 0.3146 1 O O14 1 0.3146 0.6854 0.6854 1 O O15 1 0.6854 0.3146 0.6854 1 O O16 1 0.3146 0.3146 0.6854 1 O O17 1 0.6854 0.6854 0.3146 1 ]
mp_20
mp-1228788
Al4Ni12C
data_[Al4Ni12C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [3.6704] _cell_length_b [3.6704] _cell_length_c [14.0485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Al4Ni12C] _chemical_formula_sum '[Al4 Ni12 C1]' _cell_volume [189.2564] _cell_formula_units_Z [1] 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 [ Al Al0 1 0.0000 0.0000 0.8616 1 Al Al1 1 0.0000 0.0000 0.1384 1 Al Al2 1 0.0000 0.0000 0.3783 1 Al Al3 1 0.0000 0.0000 0.6217 1 Ni Ni4 1 0.5000 0.5000 0.8684 1 Ni Ni5 1 0.5000 0.5000 0.1316 1 Ni Ni6 1 0.5000 0.5000 0.3752 1 Ni Ni7 1 0.5000 0.5000 0.6248 1 Ni Ni8 1 0.5000 0.0000 0.0000 1 Ni Ni9 1 0.5000 0.0000 0.2548 1 Ni Ni10 1 0.5000 0.0000 0.5000 1 Ni Ni11 1 0.5000 0.0000 0.7452 1 Ni Ni12 1 0.0000 0.5000 0.0000 1 Ni Ni13 1 0.0000 0.5000 0.2548 1 Ni Ni14 1 0.0000 0.5000 0.5000 1 Ni Ni15 1 0.0000 0.5000 0.7452 1 C C16 1 0.5000 0.5000 0.0000 1 ]
mp_20
mp-1222780
LaY
data_[La3Y3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [17.8544] _cell_length_b [17.8544] _cell_length_c [17.8544] _cell_angle_alpha [11.8522] _cell_angle_beta [11.8522] _cell_angle_gamma [11.8522] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LaY] _chemical_formula_sum '[La3 Y3]' _cell_volume [208.6696] _cell_formula_units_Z [3] 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 [ La La0 1 0.0015 0.0015 0.0015 1 La La1 1 0.4997 0.4997 0.4997 1 La La2 1 0.6107 0.6107 0.6107 1 Y Y3 1 0.1101 0.1101 0.1101 1 Y Y4 1 0.8877 0.8877 0.8877 1 Y Y5 1 0.3903 0.3903 0.3903 1 ]
mp_20
mp-616501
InCu6ClO8
data_[In1Cu6Cl1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [6.5229] _cell_length_b [6.5229] _cell_length_c [6.5229] _cell_angle_alpha [60.0000] _cell_angle_beta [60.0000] _cell_angle_gamma [60.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [InCu6ClO8] _chemical_formula_sum '[In1 Cu6 Cl1 O8]' _cell_volume [196.2465] _cell_formula_units_Z [1] 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 [ In In0 1 0.0000 0.0000 0.0000 1 Cu Cu1 1 0.0000 0.0000 0.5000 1 Cu Cu2 1 0.5000 0.0000 0.0000 1 Cu Cu3 1 0.0000 0.5000 0.0000 1 Cu Cu4 1 0.5000 0.5000 0.0000 1 Cu Cu5 1 0.0000 0.5000 0.5000 1 Cu Cu6 1 0.5000 0.0000 0.5000 1 Cl Cl7 1 0.5000 0.5000 0.5000 1 O O8 1 0.1425 0.1425 0.5724 1 O O9 1 0.1425 0.5724 0.1425 1 O O10 1 0.5724 0.1425 0.1425 1 O O11 1 0.8575 0.4276 0.8575 1 O O12 1 0.1425 0.1425 0.1425 1 O O13 1 0.8575 0.8575 0.8575 1 O O14 1 0.8575 0.8575 0.4276 1 O O15 1 0.4276 0.8575 0.8575 1 ]
mp_20
mp-1218572
Sr4Zr3TiO12
data_[Sr4Zr3Ti1O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [5.7964] _cell_length_b [5.8252] _cell_length_c [8.2069] _cell_angle_alpha [90.0000] _cell_angle_beta [89.9750] _cell_angle_gamma [89.9820] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Sr4Zr3TiO12] _chemical_formula_sum '[Sr4 Zr3 Ti1 O12]' _cell_volume [277.1058] _cell_formula_units_Z [1] 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 [ Sr Sr0 1 0.5062 0.0268 0.7583 1 Sr Sr1 1 0.9928 0.5228 0.7581 1 Sr Sr2 1 0.4938 0.9732 0.2417 1 Sr Sr3 1 0.0072 0.4772 0.2419 1 Zr Zr4 1 0.0000 0.0000 0.5000 1 Zr Zr5 1 0.5000 0.5000 0.5000 1 Zr Zr6 1 0.0000 0.0000 0.0000 1 Ti Ti7 1 0.5000 0.5000 0.0000 1 O O8 1 0.4342 0.4873 0.7600 1 O O9 1 0.0736 0.9849 0.7511 1 O O10 1 0.5658 0.5127 0.2400 1 O O11 1 0.9264 0.0151 0.2489 1 O O12 1 0.7217 0.7633 0.9668 1 O O13 1 0.7882 0.2885 0.5413 1 O O14 1 0.2884 0.2123 0.4597 1 O O15 1 0.2374 0.7217 0.0336 1 O O16 1 0.2783 0.2366 0.0332 1 O O17 1 0.2118 0.7115 0.4587 1 O O18 1 0.7116 0.7877 0.5403 1 O O19 1 0.7626 0.2783 0.9664 1 ]
mp_20
mp-14128
K2HfF6
data_[K4Hf2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [6.7159] _cell_length_b [6.7159] _cell_length_c [6.9657] _cell_angle_alpha [89.9447] _cell_angle_beta [89.9447] _cell_angle_gamma [120.6786] _symmetry_Int_Tables_number [1] _chemical_formula_structural [K2HfF6] _chemical_formula_sum '[K4 Hf2 F12]' _cell_volume [270.2097] _cell_formula_units_Z [2] 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 0.6737 0.3588 0.9975 1 K K1 1 0.6412 0.3263 0.5025 1 K K2 1 0.3588 0.6737 0.4975 1 K K3 1 0.3263 0.6412 0.0025 1 Hf Hf4 1 0.9520 0.0480 0.7500 1 Hf Hf5 1 0.0480 0.9520 0.2500 1 F F6 1 0.0682 0.8738 0.9556 1 F F7 1 0.1262 0.9318 0.5444 1 F F8 1 0.9318 0.1262 0.0444 1 F F9 1 0.8738 0.0682 0.4556 1 F F10 1 0.3798 0.9973 0.2282 1 F F11 1 0.0027 0.6202 0.2718 1 F F12 1 0.3002 0.2744 0.7783 1 F F13 1 0.7256 0.6998 0.7217 1 F F14 1 0.6998 0.7256 0.2217 1 F F15 1 0.2744 0.3002 0.2783 1 F F16 1 0.9973 0.3798 0.7282 1 F F17 1 0.6202 0.0027 0.7718 1 ]
mp_20
mp-10690
EuCoGe3
data_[Eu1Co1Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [5.8470] _cell_length_b [5.8470] _cell_length_c [5.8470] _cell_angle_alpha [136.4168] _cell_angle_beta [136.4168] _cell_angle_gamma [63.3366] _symmetry_Int_Tables_number [1] _chemical_formula_structural [EuCoGe3] _chemical_formula_sum '[Eu1 Co1 Ge3]' _cell_volume [93.7828] _cell_formula_units_Z [1] 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 [ Eu Eu0 1 0.0007 0.0007 0.0000 1 Co Co1 1 0.3420 0.3420 0.0000 1 Ge Ge2 1 0.2490 0.7490 0.5000 1 Ge Ge3 1 0.7490 0.2490 0.5000 1 Ge Ge4 1 0.5730 0.5730 0.0000 1 ]
mp_20
mp-1183818
DyLuRu2
data_[Dy1Lu1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Lu 1.2700 1.7500 1.0010 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [4.7630] _cell_length_b [4.7630] _cell_length_c [4.7630] _cell_angle_alpha [60.0000] _cell_angle_beta [60.0000] _cell_angle_gamma [60.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [DyLuRu2] _chemical_formula_sum '[Dy1 Lu1 Ru2]' _cell_volume [76.4079] _cell_formula_units_Z [1] 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 [ Dy Dy0 1 0.5000 0.5000 0.5000 1 Lu Lu1 1 0.0000 0.0000 0.0000 1 Ru Ru2 1 0.2500 0.2500 0.2500 1 Ru Ru3 1 0.7500 0.7500 0.7500 1 ]
mp_20
mp-974744
NdZn2Ag
data_[Nd1Zn2Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [4.8448] _cell_length_b [4.8448] _cell_length_c [4.8448] _cell_angle_alpha [60.0000] _cell_angle_beta [60.0000] _cell_angle_gamma [60.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [NdZn2Ag] _chemical_formula_sum '[Nd1 Zn2 Ag1]' _cell_volume [80.4093] _cell_formula_units_Z [1] 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 [ Nd Nd0 1 0.5000 0.5000 0.5000 1 Zn Zn1 1 0.7500 0.7500 0.7500 1 Zn Zn2 1 0.2500 0.2500 0.2500 1 Ag Ag3 1 0.0000 0.0000 0.0000 1 ]
mp_20
mp-862844
PaAl3
data_[Pa2Al6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [6.2939] _cell_length_b [6.2939] _cell_length_c [4.5814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [PaAl3] _chemical_formula_sum '[Pa2 Al6]' _cell_volume [157.1689] _cell_formula_units_Z [2] 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 [ Pa Pa0 1 0.3333 0.6667 0.7500 1 Pa Pa1 1 0.6667 0.3333 0.2500 1 Al Al2 1 0.1485 0.2969 0.2500 1 Al Al3 1 0.7031 0.8515 0.2500 1 Al Al4 1 0.1485 0.8515 0.2500 1 Al Al5 1 0.8515 0.7031 0.7500 1 Al Al6 1 0.2969 0.1485 0.7500 1 Al Al7 1 0.8515 0.1485 0.7500 1 ]
mp_20
mp-1109
Sr5Al9
data_[Sr5Al9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [12.3832] _cell_length_b [12.3832] _cell_length_c [12.3832] _cell_angle_alpha [27.4028] _cell_angle_beta [27.4028] _cell_angle_gamma [27.4028] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Sr5Al9] _chemical_formula_sum '[Sr5 Al9]' _cell_volume [354.9719] _cell_formula_units_Z [1] 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 [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Sr Sr1 1 0.2168 0.2168 0.2168 1 Sr Sr2 1 0.7832 0.7832 0.7832 1 Sr Sr3 1 0.3169 0.3169 0.3169 1 Sr Sr4 1 0.6831 0.6831 0.6831 1 Al Al5 1 0.0000 0.0000 0.0000 1 Al Al6 1 0.1243 0.1243 0.1243 1 Al Al7 1 0.8757 0.8757 0.8757 1 Al Al8 1 0.7246 0.2364 0.2364 1 Al Al9 1 0.2364 0.2364 0.7246 1 Al Al10 1 0.2364 0.7246 0.2364 1 Al Al11 1 0.7636 0.2754 0.7636 1 Al Al12 1 0.2754 0.7636 0.7636 1 Al Al13 1 0.7636 0.7636 0.2754 1 ]
mp_20
mp-4240
RbCeTe2
data_[Rb1Ce1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ce 1.1200 1.8500 1.0800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [8.9588] _cell_length_b [8.9588] _cell_length_c [8.9588] _cell_angle_alpha [30.4323] _cell_angle_beta [30.4323] _cell_angle_gamma [30.4323] _symmetry_Int_Tables_number [1] _chemical_formula_structural [RbCeTe2] _chemical_formula_sum '[Rb1 Ce1 Te2]' _cell_volume [163.5140] _cell_formula_units_Z [1] 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 [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Ce Ce1 1 0.0000 0.0000 0.0000 1 Te Te2 1 0.2654 0.2654 0.2654 1 Te Te3 1 0.7346 0.7346 0.7346 1 ]
mp_20
mp-621362
NdInAu
data_[Nd3In3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [7.8413] _cell_length_b [7.8413] _cell_length_c [4.2216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [NdInAu] _chemical_formula_sum '[Nd3 In3 Au3]' _cell_volume [224.7942] _cell_formula_units_Z [3] 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 [ Nd Nd0 1 0.0000 0.5873 0.5000 1 Nd Nd1 1 0.5873 0.0000 0.5000 1 Nd Nd2 1 0.4127 0.4127 0.5000 1 In In3 1 0.0000 0.2513 0.0000 1 In In4 1 0.2513 0.0000 0.0000 1 In In5 1 0.7487 0.7487 0.0000 1 Au Au6 1 0.0000 0.0000 0.5000 1 Au Au7 1 0.6667 0.3333 0.0000 1 Au Au8 1 0.3333 0.6667 0.0000 1 ]
mp_20
mp-1071890
NdInPt4
data_[Nd1In1Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [5.4582] _cell_length_b [5.4582] _cell_length_c [5.4582] _cell_angle_alpha [60.0000] _cell_angle_beta [60.0000] _cell_angle_gamma [60.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [NdInPt4] _chemical_formula_sum '[Nd1 In1 Pt4]' _cell_volume [114.9828] _cell_formula_units_Z [1] 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 [ Nd Nd0 1 0.0000 0.0000 0.0000 1 In In1 1 0.2500 0.2500 0.2500 1 Pt Pt2 1 0.6244 0.6244 0.1268 1 Pt Pt3 1 0.6244 0.1268 0.6244 1 Pt Pt4 1 0.1268 0.6244 0.6244 1 Pt Pt5 1 0.6244 0.6244 0.6244 1 ]
mp_20
mp-28283
CsTiCl3
data_[Cs2Ti2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [7.6564] _cell_length_b [7.6564] _cell_length_c [5.6721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [CsTiCl3] _chemical_formula_sum '[Cs2 Ti2 Cl6]' _cell_volume [287.9562] _cell_formula_units_Z [2] 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 [ Cs Cs0 1 0.6667 0.3333 0.2500 1 Cs Cs1 1 0.3333 0.6667 0.7500 1 Ti Ti2 1 0.0000 0.0000 0.5000 1 Ti Ti3 1 0.0000 0.0000 0.0000 1 Cl Cl4 1 0.8426 0.6852 0.7500 1 Cl Cl5 1 0.1574 0.8426 0.2500 1 Cl Cl6 1 0.6852 0.8426 0.2500 1 Cl Cl7 1 0.3148 0.1574 0.7500 1 Cl Cl8 1 0.1574 0.3148 0.2500 1 Cl Cl9 1 0.8426 0.1574 0.7500 1 ]
mp_20
mp-1077290
ErCu4Au
data_[Er1Cu4Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [5.0148] _cell_length_b [5.0148] _cell_length_c [5.0148] _cell_angle_alpha [60.0000] _cell_angle_beta [60.0000] _cell_angle_gamma [60.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [ErCu4Au] _chemical_formula_sum '[Er1 Cu4 Au1]' _cell_volume [89.1739] _cell_formula_units_Z [1] 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 [ Er Er0 1 0.0000 0.0000 0.0000 1 Cu Cu1 1 0.6243 0.6243 0.1271 1 Cu Cu2 1 0.6243 0.1271 0.6243 1 Cu Cu3 1 0.1271 0.6243 0.6243 1 Cu Cu4 1 0.6243 0.6243 0.6243 1 Au Au5 1 0.2500 0.2500 0.2500 1 ]
mp_20
mp-9889
GaS
data_[Ga2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [8.9495] _cell_length_b [8.9495] _cell_length_c [8.9495] _cell_angle_alpha [23.4479] _cell_angle_beta [23.4479] _cell_angle_gamma [23.4479] _symmetry_Int_Tables_number [1] _chemical_formula_structural [GaS] _chemical_formula_sum '[Ga2 S2]' _cell_volume [99.6590] _cell_formula_units_Z [2] 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 [ Ga Ga0 1 0.9528 0.9528 0.9528 1 Ga Ga1 1 0.0472 0.0472 0.0472 1 S S2 1 0.2448 0.2448 0.2448 1 S S3 1 0.7552 0.7552 0.7552 1 ]
mp_20
mp-1213022
ErRhO3
data_[Er4Rh4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [5.2796] _cell_length_b [5.7680] _cell_length_c [7.6466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [ErRhO3] _chemical_formula_sum '[Er4 Rh4 O12]' _cell_volume [232.8616] _cell_formula_units_Z [4] 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 [ Er Er0 1 0.0294 0.4164 0.2500 1 Er Er1 1 0.9706 0.5836 0.7500 1 Er Er2 1 0.5294 0.0836 0.7500 1 Er Er3 1 0.4706 0.9164 0.2500 1 Rh Rh4 1 0.0000 0.0000 0.0000 1 Rh Rh5 1 0.5000 0.5000 0.0000 1 Rh Rh6 1 0.0000 0.0000 0.5000 1 Rh Rh7 1 0.5000 0.5000 0.5000 1 O O8 1 0.3226 0.1895 0.0658 1 O O9 1 0.6774 0.8105 0.9342 1 O O10 1 0.8226 0.3105 0.9342 1 O O11 1 0.6774 0.8105 0.5658 1 O O12 1 0.1774 0.6895 0.0658 1 O O13 1 0.3226 0.1895 0.4342 1 O O14 1 0.1774 0.6895 0.4342 1 O O15 1 0.8226 0.3105 0.5658 1 O O16 1 0.6387 0.5557 0.2500 1 O O17 1 0.3613 0.4443 0.7500 1 O O18 1 0.1387 0.9443 0.7500 1 O O19 1 0.8613 0.0557 0.2500 1 ]
mp_20
mp-1120781
Ni3Se4
data_[Ni6Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [7.0650] _cell_length_b [7.0650] _cell_length_c [7.0650] _cell_angle_alpha [60.0000] _cell_angle_beta [60.0000] _cell_angle_gamma [60.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Ni3Se4] _chemical_formula_sum '[Ni6 Se8]' _cell_volume [249.3591] _cell_formula_units_Z [2] 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 [ Ni Ni0 1 0.5000 0.5000 0.5000 1 Ni Ni1 1 0.1250 0.1250 0.6250 1 Ni Ni2 1 0.1250 0.1250 0.1250 1 Ni Ni3 1 0.1250 0.6250 0.1250 1 Ni Ni4 1 0.7500 0.7500 0.7500 1 Ni Ni5 1 0.6250 0.1250 0.1250 1 Se Se6 1 0.8840 0.8840 0.8840 1 Se Se7 1 0.8840 0.8840 0.3480 1 Se Se8 1 0.3660 0.3660 0.3660 1 Se Se9 1 0.3660 0.3660 0.9020 1 Se Se10 1 0.8840 0.3480 0.8840 1 Se Se11 1 0.3660 0.9020 0.3660 1 Se Se12 1 0.9020 0.3660 0.3660 1 Se Se13 1 0.3480 0.8840 0.8840 1 ]
mp_20
mp-1226226
CrRe5B2
data_[Cr1Re5B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [4.8877] _cell_length_b [4.8877] _cell_length_c [7.2122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [145.3701] _symmetry_Int_Tables_number [1] _chemical_formula_structural [CrRe5B2] _chemical_formula_sum '[Cr1 Re5 B2]' _cell_volume [97.9112] _cell_formula_units_Z [1] 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 [ Cr Cr0 1 0.5749 0.4251 0.0000 1 Re Re1 1 0.8681 0.1319 0.1821 1 Re Re2 1 0.1369 0.8631 0.3043 1 Re Re3 1 0.8681 0.1319 0.8179 1 Re Re4 1 0.1369 0.8631 0.6957 1 Re Re5 1 0.4272 0.5728 0.5000 1 B B6 1 0.2448 0.7552 0.0000 1 B B7 1 0.7432 0.2568 0.5000 1 ]
mp_20
mp-1585
V3Co
data_[V6Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [4.6521] _cell_length_b [4.6521] _cell_length_c [4.6521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [V3Co] _chemical_formula_sum '[V6 Co2]' _cell_volume [100.6816] _cell_formula_units_Z [2] 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 [ V V0 1 0.5000 0.2500 0.0000 1 V V1 1 0.5000 0.7500 0.0000 1 V V2 1 0.2500 0.0000 0.5000 1 V V3 1 0.7500 0.0000 0.5000 1 V V4 1 0.0000 0.5000 0.2500 1 V V5 1 0.0000 0.5000 0.7500 1 Co Co6 1 0.5000 0.5000 0.5000 1 Co Co7 1 0.0000 0.0000 0.0000 1 ]
mp_20
mp-1180659
KSe3
data_[K2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [6.5188] _cell_length_b [6.5188] _cell_length_c [8.1201] _cell_angle_alpha [81.1997] _cell_angle_beta [81.1997] _cell_angle_gamma [59.7099] _symmetry_Int_Tables_number [1] _chemical_formula_structural [KSe3] _chemical_formula_sum '[K2 Se6]' _cell_volume [293.2787] _cell_formula_units_Z [2] 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 0.9104 0.8757 0.7323 1 K K1 1 0.1243 0.0896 0.2677 1 Se Se2 1 0.9814 0.6440 0.3622 1 Se Se3 1 0.3560 0.0186 0.6378 1 Se Se4 1 0.7131 0.8557 0.1564 1 Se Se5 1 0.1443 0.2869 0.8436 1 Se Se6 1 0.7225 0.4140 0.8659 1 Se Se7 1 0.5860 0.2775 0.1341 1 ]
mp_20
mp-1184860
HoMg2
data_[Ho2Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [6.0180] _cell_length_b [6.0180] _cell_length_c [6.0180] _cell_angle_alpha [60.0000] _cell_angle_beta [60.0000] _cell_angle_gamma [60.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [HoMg2] _chemical_formula_sum '[Ho2 Mg4]' _cell_volume [154.1109] _cell_formula_units_Z [2] 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 [ Ho Ho0 1 0.7500 0.7500 0.7500 1 Ho Ho1 1 0.5000 0.5000 0.5000 1 Mg Mg2 1 0.1250 0.6250 0.1250 1 Mg Mg3 1 0.1250 0.1250 0.1250 1 Mg Mg4 1 0.6250 0.1250 0.1250 1 Mg Mg5 1 0.1250 0.1250 0.6250 1 ]
mp_20
mp-570428
Sc3In
data_[Sc3In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [4.5329] _cell_length_b [4.5329] _cell_length_c [4.5329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Sc3In] _chemical_formula_sum '[Sc3 In1]' _cell_volume [93.1378] _cell_formula_units_Z [1] 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 [ Sc Sc0 1 0.5000 0.5000 0.0000 1 Sc Sc1 1 0.5000 0.0000 0.5000 1 Sc Sc2 1 0.0000 0.5000 0.5000 1 In In3 1 0.0000 0.0000 0.0000 1 ]
mp_20
mp-1224417
Ge2Bi2Te5
data_[Ge2Bi2Te5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [19.2275] _cell_length_b [19.2275] _cell_length_c [19.2275] _cell_angle_alpha [12.9105] _cell_angle_beta [12.9105] _cell_angle_gamma [12.9105] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Ge2Bi2Te5] _chemical_formula_sum '[Ge2 Bi2 Te5]' _cell_volume [308.6130] _cell_formula_units_Z [1] 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 [ Ge Ge0 1 0.9047 0.9047 0.9047 1 Ge Ge1 1 0.5055 0.5055 0.5055 1 Bi Bi2 1 0.1026 0.1026 0.1026 1 Bi Bi3 1 0.6957 0.6957 0.6957 1 Te Te4 1 0.3998 0.3998 0.3998 1 Te Te5 1 0.1968 0.1968 0.1968 1 Te Te6 1 0.8011 0.8011 0.8011 1 Te Te7 1 0.9980 0.9980 0.9980 1 Te Te8 1 0.5958 0.5958 0.5958 1 ]
mp_20
mp-568116
Lu2(CN2)3
data_[Lu2C3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [6.1630] _cell_length_b [6.1630] _cell_length_c [6.1630] _cell_angle_alpha [60.7711] _cell_angle_beta [60.7711] _cell_angle_gamma [60.7711] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Lu2(CN2)3] _chemical_formula_sum '[Lu2 C3 N6]' _cell_volume [168.4060] _cell_formula_units_Z [1] 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 [ Lu Lu0 1 0.1722 0.1722 0.1722 1 Lu Lu1 1 0.8278 0.8278 0.8278 1 C C2 1 0.2894 0.7106 0.0000 1 C C3 1 0.0000 0.2894 0.7106 1 C C4 1 0.7106 0.0000 0.2894 1 N N5 1 0.1670 0.5953 0.0097 1 N N6 1 0.8330 0.9903 0.4047 1 N N7 1 0.4047 0.8330 0.9903 1 N N8 1 0.0097 0.1670 0.5953 1 N N9 1 0.9903 0.4047 0.8330 1 N N10 1 0.5953 0.0097 0.1670 1 ]
mp_20
mp-865529
Ti2NiIr
data_[Ti2Ni1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [4.3324] _cell_length_b [4.3324] _cell_length_c [4.3324] _cell_angle_alpha [60.0000] _cell_angle_beta [60.0000] _cell_angle_gamma [60.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Ti2NiIr] _chemical_formula_sum '[Ti2 Ni1 Ir1]' _cell_volume [57.5016] _cell_formula_units_Z [1] 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 [ Ti Ti0 1 0.2500 0.2500 0.2500 1 Ti Ti1 1 0.7500 0.7500 0.7500 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 Ir Ir3 1 0.5000 0.5000 0.5000 1 ]
mp_20
mp-1189241
GdAs2Au
data_[Gd4As8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [4.0466] _cell_length_b [4.0466] _cell_length_c [20.5042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.1389] _symmetry_Int_Tables_number [1] _chemical_formula_structural [GdAs2Au] _chemical_formula_sum '[Gd4 As8 Au4]' _cell_volume [335.7478] _cell_formula_units_Z [4] 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 [ Gd Gd0 1 0.2628 0.2628 0.3828 1 Gd Gd1 1 0.7372 0.7372 0.6172 1 Gd Gd2 1 0.7628 0.7628 0.1172 1 Gd Gd3 1 0.2372 0.2372 0.8828 1 As As4 1 0.7630 0.7630 0.3453 1 As As5 1 0.2370 0.2370 0.6547 1 As As6 1 0.2630 0.2630 0.1547 1 As As7 1 0.7370 0.7370 0.8453 1 As As8 1 0.2273 0.7727 0.5000 1 As As9 1 0.2727 0.7273 0.0000 1 As As10 1 0.7727 0.2273 0.5000 1 As As11 1 0.7273 0.2727 0.0000 1 Au Au12 1 0.2659 0.7659 0.2500 1 Au Au13 1 0.2341 0.7341 0.7500 1 Au Au14 1 0.7341 0.2341 0.7500 1 Au Au15 1 0.7659 0.2659 0.2500 1 ]
mp_20
mp-1104538
Tm(FeSn)6
data_[Tm1Fe6Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [5.4120] _cell_length_b [5.4120] _cell_length_c [8.9162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Tm(FeSn)6] _chemical_formula_sum '[Tm1 Fe6 Sn6]' _cell_volume [226.1659] _cell_formula_units_Z [1] 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 [ Tm Tm0 1 0.0000 0.0000 0.0000 1 Fe Fe1 1 0.5000 0.5000 0.7544 1 Fe Fe2 1 0.5000 0.0000 0.7544 1 Fe Fe3 1 0.0000 0.5000 0.7544 1 Fe Fe4 1 0.5000 0.5000 0.2456 1 Fe Fe5 1 0.5000 0.0000 0.2456 1 Fe Fe6 1 0.0000 0.5000 0.2456 1 Sn Sn7 1 0.6667 0.3333 0.0000 1 Sn Sn8 1 0.3333 0.6667 0.0000 1 Sn Sn9 1 0.6667 0.3333 0.5000 1 Sn Sn10 1 0.3333 0.6667 0.5000 1 Sn Sn11 1 0.0000 0.0000 0.6634 1 Sn Sn12 1 0.0000 0.0000 0.3366 1 ]
mp_20
mp-756354
SrSc2O4
data_[Sr2Sc4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M 'P 1' _cell_length_a [5.5094] _cell_length_b [5.5094] _cell_length_c [10.6856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [146.1245] _symmetry_Int_Tables_number [1] _chemical_formula_structural [SrSc2O4] _chemical_formula_sum '[Sr2 Sc4 O8]' _cell_volume [180.7879] _cell_formula_units_Z [2] 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 [ Sr Sr0 1 0.8901 0.1099 0.2500 1 Sr Sr1 1 0.1099 0.8901 0.7500 1 Sc Sc2 1 0.6355 0.3645 0.4294 1 Sc Sc3 1 0.3645 0.6355 0.5706 1 Sc Sc4 1 0.6355 0.3645 0.0706 1 Sc Sc5 1 0.3645 0.6355 0.9294 1 O O6 1 0.0000 0.0000 0.0000 1 O O7 1 0.0000 0.0000 0.5000 1 O O8 1 0.7371 0.2629 0.6048 1 O O9 1 0.5649 0.4351 0.2500 1 O O10 1 0.4351 0.5649 0.7500 1 O O11 1 0.2629 0.7371 0.3952 1 O O12 1 0.7371 0.2629 0.8952 1 O O13 1 0.2629 0.7371 0.1048 1 ]