Material_ID stringlengths 11 15 | Reduced_Formula stringclasses 283
values | CIF stringlengths 758 1.01k |
|---|---|---|
Generated_15055 | Ba | data_[Ba8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.9726]
_cell_length_b [5.6861]
_cell_length_c [10.7370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angl... |
Generated_6993 | Rb | data_[Rb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8441]
_cell_length_b [4.8348]
_cell_length_c [12.8211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angl... |
Generated_36164 | K | data_[K4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0199]
_cell_length_b [7.0199]
_cell_length_c [7.0199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_g... |
Generated_5932 | K | data_[K2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.4302]
_cell_length_b [5.4302]
_cell_length_c [7.3427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angl... |
Generated_19033 | Ti | data_[Ti6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.2264]
_cell_length_b [3.2264]
_cell_length_c [11.0630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_ang... |
Generated_31842 | Tb | data_[Tb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6068]
_cell_length_b [3.6068]
_cell_length_c [16.0997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_29753 | Sr | data_[Sr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.3813]
_cell_length_b [5.3813]
_cell_length_c [13.9661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_a... |
Generated_27898 | Ho | data_[Ho2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6638]
_cell_length_b [3.6638]
_cell_length_c [5.8920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_8354 | La | data_[La2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4282]
_cell_length_b [3.4282]
_cell_length_c [5.7813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_43602 | Y | data_[Y3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5234]
_cell_length_b [3.5234]
_cell_length_c [14.6239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_g... |
Generated_7745 | Nd | data_[Nd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5189]
_cell_length_b [3.5189]
_cell_length_c [12.3345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_a... |
Generated_10754 | Sr | data_[Sr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.6740]
_cell_length_b [5.6740]
_cell_length_c [13.6931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_a... |
Generated_7134 | K | data_[K4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5006]
_cell_length_b [6.5006]
_cell_length_c [6.5006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_g... |
Generated_31412 | Tb | data_[Tb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.7897]
_cell_length_b [4.7897]
_cell_length_c [4.7897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_36914 | Ti | data_[Ti2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.3903]
_cell_length_b [3.3903]
_cell_length_c [3.3903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_10004 | Sr | data_[Sr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.1083]
_cell_length_b [5.1083]
_cell_length_c [7.8083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_39772 | Nd | data_[Nd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5073]
_cell_length_b [3.5073]
_cell_length_c [5.5814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_3911 | Cs | data_[Cs8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.9148]
_cell_length_b [5.9962]
_cell_length_c [10.4332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angl... |
Generated_24223 | Pr | data_[Pr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.7001]
_cell_length_b [3.7001]
_cell_length_c [5.5576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_39841 | Mg | data_[Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.7882]
_cell_length_b [2.7882]
_cell_length_c [12.0501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_a... |
Generated_40149 | Ba | data_[Ba2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.3009]
_cell_length_b [5.3009]
_cell_length_c [7.4049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_25341 | Ca | data_[Ca4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.2160]
_cell_length_b [5.2160]
_cell_length_c [5.2160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_24478 | La | data_[La2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6259]
_cell_length_b [3.6259]
_cell_length_c [5.3838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_7653 | Na | data_[Na2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6475]
_cell_length_b [3.6475]
_cell_length_c [6.7391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_25678 | Sr | data_[Sr8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7580]
_cell_length_b [5.8689]
_cell_length_c [10.3340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angl... |
Generated_37131 | K | data_[K8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7444]
_cell_length_b [5.8110]
_cell_length_c [11.4978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_... |
Generated_7925 | Mg | data_[Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.0039]
_cell_length_b [3.0039]
_cell_length_c [11.0221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_a... |
Generated_27151 | Mn | data_[Mn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.9785]
_cell_length_b [2.9785]
_cell_length_c [4.4912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_24986 | Mg | data_[Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.0161]
_cell_length_b [3.0161]
_cell_length_c [13.9216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_a... |
Generated_30976 | K | data_[K4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3199]
_cell_length_b [6.3199]
_cell_length_c [6.3199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_g... |
Generated_36947 | Cs | data_[Cs8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8131]
_cell_length_b [6.9092]
_cell_length_c [10.5794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angl... |
Generated_42460 | LiVF4 | data_[Li4V4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7055]
_cell_length_b [5.7585]
_cell_length_c [8.7954]
_cell_... |
Generated_30257 | K | data_[K4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9310]
_cell_length_b [6.9310]
_cell_length_c [6.9310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_g... |
Generated_36626 | Mg | data_[Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1051]
_cell_length_b [3.1051]
_cell_length_c [13.4490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_a... |
Generated_37208 | Ho | data_[Ho2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3862]
_cell_length_b [3.3862]
_cell_length_c [5.8943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_1221 | La | data_[La2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5489]
_cell_length_b [3.5489]
_cell_length_c [5.7586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_20403 | Ho | data_[Ho4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.6268]
_cell_length_b [4.6268]
_cell_length_c [4.6268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_3489 | Ho | data_[Ho4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.7673]
_cell_length_b [4.7673]
_cell_length_c [4.7673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_28520 | Mg | data_[Mg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.0246]
_cell_length_b [3.0246]
_cell_length_c [3.0246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_10612 | Tb | data_[Tb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2509]
_cell_length_b [9.7738]
_cell_length_c [6.1217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_34807 | Ti | data_[Ti4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.8105]
_cell_length_b [4.8105]
_cell_length_c [4.8105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_39663 | Ba | data_[Ba2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.4421]
_cell_length_b [5.4421]
_cell_length_c [8.2730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_7558 | Sr | data_[Sr1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.6961]
_cell_length_b [3.6961]
_cell_length_c [3.6961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_12199 | Nd | data_[Nd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5644]
_cell_length_b [3.5644]
_cell_length_c [5.8428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_10030 | Cs | data_[Cs12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.1535]
_cell_length_b [11.1535]
_cell_length_c [11.1535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_a... |
Generated_18905 | Ba | data_[Ba4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.5880]
_cell_length_b [6.5880]
_cell_length_c [9.1323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_308 | Tb | data_[Tb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6101]
_cell_length_b [3.6101]
_cell_length_c [17.1164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_2925 | Ca | data_[Ca8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7321]
_cell_length_b [3.4912]
_cell_length_c [8.2771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6808]
_cell_angl... |
Generated_39120 | Li2FeO4 | data_[Li8Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.1566]
_cell_length_b [5.9088]
_cell_length_c [5.6408]
_cel... |
Generated_40472 | Mn | data_[Mn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.8047]
_cell_length_b [2.8047]
_cell_length_c [4.4396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_7049 | LiFeF3 | data_[Li4Fe4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7416]
_cell_length_b [7.7236]
_cell_length_c [5.2814]
_cel... |
Generated_24573 | Li2Co | data_[Li4Co2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [2.8111]
_cell_length_b [2.8111]
_cell_length_c [7.5953]
_cell_angle_alpha [90.0000]
_cell... |
Generated_15106 | CeCo5 | data_[Ce1Co5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9876]
_cell_length_b [4.9876]
_cell_length_c [3.9888]
_cell_angle_alpha [90.0000]
_cell... |
Generated_22733 | Rb | data_[Rb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3519]
_cell_length_b [5.6204]
_cell_length_c [11.4218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angl... |
Generated_44376 | Cs | data_[Cs8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4141]
_cell_length_b [5.8956]
_cell_length_c [10.4491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angl... |
Generated_31287 | Ti | data_[Ti8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.3792]
_cell_length_b [3.3792]
_cell_length_c [12.0405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_ang... |
Generated_3255 | Pr | data_[Pr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.0461]
_cell_length_b [5.0461]
_cell_length_c [5.0461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_11207 | Y | data_[Y2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6496]
_cell_length_b [3.6496]
_cell_length_c [5.0648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angl... |
Generated_17015 | Rb | data_[Rb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0200]
_cell_length_b [6.0200]
_cell_length_c [6.0200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_3287 | Rb | data_[Rb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9782]
_cell_length_b [6.9782]
_cell_length_c [6.9782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_1391 | Rb | data_[Rb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8220]
_cell_length_b [10.8220]
_cell_length_c [10.8220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_a... |
Generated_41237 | Nd | data_[Nd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6146]
_cell_length_b [3.6146]
_cell_length_c [5.0719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_18481 | Na | data_[Na4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.2163]
_cell_length_b [3.2163]
_cell_length_c [12.9404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_a... |
Generated_1276 | Mg | data_[Mg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.0607]
_cell_length_b [3.0607]
_cell_length_c [3.0607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_11148 | Ho2Zn | data_[Ho8Zn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6051]
_cell_length_b [5.2404]
_cell_length_c [9.3422]
_cell_angle_alpha [90.0000]
_cell_a... |
Generated_39278 | Cs | data_[Cs12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.5585]
_cell_length_b [9.5585]
_cell_length_c [9.5585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angl... |
Generated_13668 | Li | data_[Li2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.4566]
_cell_length_b [3.4566]
_cell_length_c [3.4566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_28708 | Li | data_[Li1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.2079]
_cell_length_b [3.2079]
_cell_length_c [3.2079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_12910 | Ba | data_[Ba4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2918]
_cell_length_b [6.2918]
_cell_length_c [6.2918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_22091 | Ce | data_[Ce12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4641]
_cell_length_b [9.4033]
_cell_length_c [6.3791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_12602 | Nd | data_[Nd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6017]
_cell_length_b [3.6017]
_cell_length_c [6.4705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_29019 | Cs | data_[Cs12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1454]
_cell_length_b [10.3148]
_cell_length_c [10.3277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_27453 | Ca | data_[Ca2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3455]
_cell_length_b [3.3455]
_cell_length_c [6.2127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_34809 | Na | data_[Na1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.1209]
_cell_length_b [3.1209]
_cell_length_c [3.1209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_24762 | La | data_[La2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8624]
_cell_length_b [3.8624]
_cell_length_c [5.8352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_9484 | Nd | data_[Nd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.3907]
_cell_length_b [5.3907]
_cell_length_c [5.3907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_4067 | Cs | data_[Cs4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0737]
_cell_length_b [6.0737]
_cell_length_c [9.0056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_24153 | La | data_[La2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6866]
_cell_length_b [3.6866]
_cell_length_c [5.9434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_25416 | Ba | data_[Ba8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.8487]
_cell_length_b [4.1501]
_cell_length_c [10.3075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angl... |
Generated_17782 | Cs | data_[Cs8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4290]
_cell_length_b [4.7715]
_cell_length_c [11.0831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angl... |
Generated_33364 | K | data_[K4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4489]
_cell_length_b [6.4489]
_cell_length_c [6.4489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_g... |
Generated_38015 | Cs | data_[Cs8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4136]
_cell_length_b [6.6019]
_cell_length_c [10.5060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angl... |
Generated_1261 | Li | data_[Li2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.1080]
_cell_length_b [3.1080]
_cell_length_c [3.1080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_18552 | LiMg2 | data_[Li4Mg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0036]
_cell_length_b [3.1754]
_cell_length_c [6.2768]
_cell_angle_alpha [90.0000]
_cell_... |
Generated_18748 | LiCd | data_[Li4Cd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.0458]
_cell_length_b [10.3474]
_cell_length_c [4.1623]
_cell_angle_alpha [90.0000]
_cell_... |
Generated_38966 | Mg | data_[Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.2732]
_cell_length_b [3.2732]
_cell_length_c [11.7946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_a... |
Generated_30789 | Ca | data_[Ca8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.0437]
_cell_length_b [5.5170]
_cell_length_c [9.0723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_29882 | Cs | data_[Cs8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.3881]
_cell_length_b [5.5137]
_cell_length_c [11.4289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angl... |
Generated_6748 | Na | data_[Na4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.2251]
_cell_length_b [5.2251]
_cell_length_c [5.2251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_1239 | La | data_[La2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4507]
_cell_length_b [3.4507]
_cell_length_c [5.6888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_2539 | Na | data_[Na4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.1250]
_cell_length_b [5.1250]
_cell_length_c [5.1250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_42370 | Li2Fe | data_[Li4Fe2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [2.8108]
_cell_length_b [2.8108]
_cell_length_c [8.8818]
_cell_angle_alpha [90.0000]
_cell... |
Generated_37334 | Pr | data_[Pr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6129]
_cell_length_b [3.6129]
_cell_length_c [12.1614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_a... |
Generated_43056 | Li | data_[Li2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.4842]
_cell_length_b [3.4842]
_cell_length_c [3.4842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_20871 | Ti | data_[Ti6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.1738]
_cell_length_b [3.1738]
_cell_length_c [8.5703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angl... |
Generated_11493 | Ca | data_[Ca4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.1400]
_cell_length_b [5.1400]
_cell_length_c [5.1400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_4444 | Ba | data_[Ba4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.9433]
_cell_length_b [6.9433]
_cell_length_c [9.6351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_an... |
Generated_13541 | Ca | data_[Ca4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.2968]
_cell_length_b [5.2968]
_cell_length_c [5.2968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
Generated_22805 | Rb | data_[Rb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4099]
_cell_length_b [4.9842]
_cell_length_c [10.4886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_ang... |
Generated_32058 | Sr | data_[Sr1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.4624]
_cell_length_b [4.4624]
_cell_length_c [4.4624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... |
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