Reduced Formula stringlengths 3 14 | CIF stringlengths 837 1.36k | Material ID stringlengths 6 10 | SLME stringlengths 3 6 | norm_SLME stringlengths 3 6 |
|---|---|---|---|---|
Rb2SnCl6 | data_[Rb8Sn4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.1624]
_cell_length_b [10.1624]
_cell_length_c [10.1624... | mp-23059 | 0.058 | 0.0018 |
KAuS | data_[K4Au4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.3136]
_cell_length_b [7.8722]
_cell_length_c [6.6853]
_cell_a... | mp-7077 | 2.033 | 0.0621 |
PPb2IO4 | data_[P4Pb8I4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1428]
_cell_length_b [8.7917... | mp-1200124 | 0.125 | 0.0038 |
Ba2ZnTe3 | data_[Ba8Zn4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8762]
_cell_length_b [4.7322]
_cell_length_c [19.1601]
_... | mp-1190380 | 21.218 | 0.6477 |
Ca3GeO | data_[Ca3Ge1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7148]
_cell_length_b [4.7148]
_cell_length_c [4.7148]
_cel... | mp-9721 | 15.808 | 0.4826 |
IO2F | data_[I4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4197]
_cell_length_b [5.6364]
_cell_length_c [7.6399]
_ce... | mp-29946 | 0.0 | 0.0 |
Rb2NbCuSe4 | data_[Rb16Nb8Cu8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.8022]
_cell_length_b [1... | mp-15222 | 8.426 | 0.2572 |
Tl2TeI6 | data_[Tl4Te2I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9163]
_cell_length_b [8.5151]
_cell_length_c [13.7559]
_... | mp-31077 | 13.152 | 0.4015 |
CdSe2 | data_[Cd4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.7469]
_cell_length_b [6.7469]
_cell_length_c [6.7469]
_cell_angle_alpha [90.0000]
_cell_a... | mp-1095493 | 24.864 | 0.759 |
AgPbBrO | data_[Ag2Pb2Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0272]
_cell_length_b [4.0... | mp-559470 | 25.434 | 0.7764 |
MoS2N2Cl5 | data_[Mo2S4N4Cl10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3477]
_cell_length_b [7.6834]... | mp-558183 | 27.101 | 0.8273 |
Ba(BS2)2 | data_[Ba4B8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.7632]
_cell_length_b [15.8458]
_cell_length_c [6.0647]
_cell_a... | mp-30126 | 0.185 | 0.0056 |
BiAsO4 | data_[Bi4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.0999]
_cell_length_b [5.0999]
_cell_length_c [11.6563]
_... | mp-561068 | 0.0 | 0.0 |
MnH2SeO5 | data_[Mn4H8Se4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.1356]
_cell_length_b [8.4481... | mp-643412 | 0.554 | 0.0169 |
NaAu(SO4)2 | data_[Na2Au2S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7977]
_cell_length_b [8.61... | mp-561190 | 2.393 | 0.0731 |
Cd3(BO3)2 | data_[Cd6B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.7981]
_cell_length_b [6.0079]
_cell_length_c [9.0616]
_cell_... | mp-5560 | 0.303 | 0.0092 |
PbSe | data_[Pb8Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [6.2363]
_cell_length_b [24.0016]
_cell_length_c [6.2509]
_cell_angle_alpha [90.0000]
_cell_... | mp-22009 | 5.131 | 0.1566 |
Cs2SnTe4 | data_[Cs8Sn4Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.9200]
_cell_length_b [12.1317]
_cell_length_c [7.8098]
... | mp-28877 | 31.742 | 0.969 |
RbS | data_[Rb6S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.9102]
_cell_length_b [8.9102]
_cell_length_c [6.0903]
_cell_angle_alpha [90.0000]
_cell_an... | mp-9062 | 3.466 | 0.1058 |
Cu2SiS3 | data_[Cu8Si4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.3487]
_cell_length_b [11.1724]
_cell_length_c [6.3369]
_cell... | mp-15895 | 21.116 | 0.6446 |
Ca2GeS4 | data_[Ca8Ge4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.7319]
_cell_length_b [8.2243]
_cell_length_c [6.3288]
_ce... | mp-540773 | 0.126 | 0.0038 |
Rb4GeO4 | data_[Rb16Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0038]
_cell_length_b [6.7963]
_cell_length_c [10.8784]... | mp-18464 | 0.001 | 0.0 |
CaTe | data_[Ca4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3917]
_cell_length_b [6.3917]
_cell_length_c [6.3917]
_cell_angle_alpha [90.0000]
_cell_... | mp-1519 | 0.939 | 0.0287 |
Na2Mn3Cl8 | data_[Na6Mn9Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4109]
_cell_length_b [7.4109]
_cell_length_c [19.5961]
_... | mp-27126 | 0.0 | 0.0 |
Na4FeO3 | data_[Na16Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.8306]
_cell_length_b [5.7460]
_cell_length_c [8.1814]
_cel... | mp-19026 | 17.376 | 0.5304 |
BaNb2Bi2O9 | data_[Ba4Nb8Bi8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [25.4706]
_cell_length_b [5... | mp-555867 | 0.934 | 0.0285 |
LiInSe2 | data_[Li3In3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9589]
_cell_length_b [3.9589]
_cell_length_c [19.6052]
_c... | mp-10618 | 14.821 | 0.4524 |
NaSe2 | data_[Na16Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [10.3028]
_cell_length_b [10.3028]
_cell_length_c [11.9924]
_cell_angle_alpha [90.0000]
_... | mp-15514 | 27.515 | 0.8399 |
Sn3WO6 | data_[Sn24W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2136]
_cell_length_b [8.2335]
_cell_length_c [14.1881]
_ce... | mp-556980 | 4.379 | 0.1337 |
P4S5 | data_[P8S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.5535]
_cell_length_b [11.1622]
_cell_length_c [6.9014]
_cell_angle_alpha [90.0000]
_cell_ang... | mp-690 | 0.885 | 0.027 |
YCrO4 | data_[Y4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.1124]
_cell_length_b [7.1124]
_cell_length_c [6.2506]
_c... | mp-18825 | 4.12 | 0.1258 |
Cd4GeS6 | data_[Cd16Ge4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.6195]
_cell_length_b [7.2595]
_cell_length_c [12.6663]
_ce... | mp-5151 | 11.507 | 0.3513 |
CdSb2Se3Br2 | data_[Cd4Sb8Se12Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.7484]
_cell_length_b [4... | mp-567556 | 26.158 | 0.7985 |
KFeBr3 | data_[K4Fe4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5261]
_cell_length_b [4.0663]
_cell_length_c [15.0770]
_ce... | mp-23348 | 12.136 | 0.3705 |
Ba2NaCu3S5 | data_[Ba8Na4Cu12S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.6907]
_cell_length_b [5.... | mp-1191092 | 15.551 | 0.4747 |
K4Na2TeO6 | data_[K8Na4Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7662]
_cell_length_b [10.0... | mp-557698 | 0.158 | 0.0048 |
AlTlSe2 | data_[Al4Tl4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.1639]
_cell_length_b [8.1639]
_cell_length_c [6.3826]
_... | mp-9579 | 10.552 | 0.3221 |
InBrO | data_[In2Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.6476]
_cell_length_b [4.0772]
_cell_length_c [8.9079]
_cell... | mp-27703 | 1.386 | 0.0423 |
Li2Ti6O13 | data_[Li4Ti12O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3885]
_cell_length_b [3.7530]
_cell_length_c [9.1600]
_c... | mp-1190625 | 0.0 | 0.0 |
PbICl | data_[Pb4I4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3302]
_cell_length_b [4.6324]
_cell_length_c [9.8722]
_cell... | mp-23053 | 0.931 | 0.0284 |
Te6IrI3 | data_[Te36Ir6I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Ir 2.2000 1.3500 0.7650
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [16.5570]
_cell_length_b [16.5570]
_cell_length_c [10.0491]
... | mp-1188875 | 32.072 | 0.9791 |
GaS | data_[Ga6S6]
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 [R-3m]
_cell_length_a [3.6036]
_cell_length_b [3.6036]
_cell_length_c [23.9679]
_cell_angle_alpha [90.0000]
_cell_an... | mp-9889 | 4.663 | 0.1423 |
NaS | data_[Na6S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.5680]
_cell_length_b [7.5680]
_cell_length_c [5.3468]
_cell_angle_alpha [90.0000]
_cell_an... | mp-409 | 2.346 | 0.0716 |
Ga2Os | data_[Ga16Os8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [4.7845]
_cell_length_b [8.3452]
_cell_length_c [8.7924]
_cell_angle_alpha [90.0000]
_cell_... | mp-570875 | 24.91 | 0.7604 |
TlCl | data_[Tl4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4391]
_cell_length_b [6.4391]
_cell_length_c [6.4391]
_cell_angle_alpha [90.0000]
_cell_... | mp-569639 | 1.472 | 0.0449 |
KV(CuS2)2 | data_[K4V4Cu8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [7.4346]
_cell_length_b [18.0462]... | mp-6376 | 23.933 | 0.7306 |
FeWClO4 | data_[Fe2W2Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [6.7998]
_cell_length_b [6.799... | mp-556603 | 1.363 | 0.0416 |
LiMoAsO6 | data_[Li4Mo4As4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.5726]
_cell_length_b [5.... | mp-560015 | 0.002 | 0.0001 |
NiPbF6 | data_[Ni3Pb3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0794]
_cell_length_b [5.0794]
_cell_length_c [14.1865]
_cel... | mp-20854 | 6.89 | 0.2103 |
VCrO4 | data_[V4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.5625]
_cell_length_b [8.2415]
_cell_length_c [6.0328]
_cell_... | mp-19418 | 1.119 | 0.0342 |
Ba2Zr6BCl17 | data_[Ba4Zr12B2Cl34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [11.8180]
_cell_length_b [11... | mp-568105 | 25.339 | 0.7735 |
CuBi(WO4)2 | data_[Cu1Bi1W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1484]
_cell_length_b [6.1217]
_... | mp-556640 | 20.017 | 0.6111 |
Ca5(AlSb3)2 | data_[Ca10Al4Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [12.1161]
_cell_length_b [14.1092]
_cell_length_c [4.4834]... | mp-8439 | 12.091 | 0.3691 |
SnPS3 | data_[Sn4P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.5966]
_cell_length_b [7.5714]
_cell_length_c [11.8408]
_cell_a... | mp-13923 | 5.668 | 0.173 |
TlGaI4 | data_[Tl4Ga4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ga 1.8100 1.3000 0.7600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1583]
_cell_length_b [8.0039]
_cell_length_c [16.1841]
_... | mp-570306 | 0.793 | 0.0242 |
Rb2Te2Pt | data_[Rb4Te4Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.0215]
_cell_length_b [8.2043]
_cell_length_c [10.7522]
_c... | mp-1070498 | 14.6 | 0.4457 |
MgTe | data_[Mg2Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.5902]
_cell_length_b [4.5902]
_cell_length_c [7.4378]
_cell_angle_alpha [90.0000]
_cell... | mp-1039 | 2.952 | 0.0901 |
Na3AgO2 | data_[Na12Ag4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [5.4213]
_cell_length_b [10.8199]
_cell_length_c [5.8654]
_ce... | mp-3527 | 6.97 | 0.2128 |
CsNiCl3 | data_[Cs2Ni2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ni 1.9100 1.3500 0.7400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.2088]
_cell_length_b [7.2088]
_cell_length_c [5.9402]... | mp-22950 | 14.084 | 0.4299 |
AlSbI6 | data_[Al4Sb4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.2450]
_cell_length_b [13.4658]
_cell_length_c [7.5151]
_c... | mp-28118 | 4.178 | 0.1275 |
Na2S | data_[Na8S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4983]
_cell_length_b [6.4983]
_cell_length_c [6.4983]
_cell_angle_alpha [90.0000]
_cell_an... | mp-648 | 1.498 | 0.0457 |
CaNb2O4 | data_[Ca4Nb8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.0933]
_cell_length_b [11.9551]
_cell_length_c [5.8843]
_ce... | mp-29792 | 14.784 | 0.4513 |
Tc2O7 | data_[Tc8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.5149]
_cell_length_b [13.7531]
_cell_length_c [7.2739]
_cell_angle_alpha [90.0000]
_cell_a... | mp-27485 | 0.018 | 0.0005 |
NaInBr4 | data_[Na4In4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.7742]
_cell_length_b [10.5424]
_cell_length_c [11.... | mp-28569 | 0.008 | 0.0002 |
BaTi(BO3)2 | data_[Ba3Ti3B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0743]
_cell_length_b [5.0743]... | mp-11659 | 0.011 | 0.0003 |
Fe(BO2)2 | data_[Fe4B8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4734]
_cell_length_b [5.6232]
_cell_length_c [4.4243]
_cell_... | mp-1104448 | 0.0 | 0.0 |
CaC2 | data_[Ca2C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8558]
_cell_length_b [3.9725]
_cell_length_c [7.2629]
_cell_angle_alpha [81.4688]
_cell_angl... | mp-642822 | 0.0 | 0.0 |
Ba3Cu2(ClO2)2 | data_[Ba6Cu4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [Pmma]
_cell_length_a [6.6536]
_cell_length_b [6.053... | mp-559757 | 2.821 | 0.0861 |
VAgTeO5 | data_[V4Ag4Te4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9478]
_cell_length_b [11.5... | mp-645743 | 0.859 | 0.0262 |
CsNb(CuTe2)2 | data_[Cs4Nb4Cu8Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.3450]
_cell_length_b [... | mp-505321 | 23.349 | 0.7128 |
Sb2Os | data_[Sb4Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.9654]
_cell_length_b [6.7235]
_cell_length_c [3.2431]
_cell_angle_alpha [90.0000]
_cell_a... | mp-2695 | 19.357 | 0.5909 |
Ag3SbS3 | data_[Ag18Sb6S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [10.8723]
_cell_length_b [10.8723]
_cell_length_c [9.3377]
_c... | mp-4515 | 10.903 | 0.3328 |
RbAuCl4 | data_[Rb4Au4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4845]
_cell_length_b [5.8806]
_cell_length_c [9.9293]
_... | mp-569442 | 3.009 | 0.0919 |
Mn2BiPO6 | data_[Mn8Bi4P4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3274]
_cell_length_b [5.441... | mp-554449 | 1.634 | 0.0499 |
Ca(BeAs)2 | data_[Ca1Be2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8823]
_cell_length_b [3.8823]
_cell_length_c [6.7840]
_c... | mp-1018630 | 11.014 | 0.3362 |
Y6PdBr10 | data_[Y6Pd1Br10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Pd 2.2000 1.4000 0.8462
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2910]
_cell_length_b [9.1343]
_cell_length_c [9.1613]
_cell... | mp-1105593 | 26.044 | 0.795 |
Na2V(PO4)2 | data_[Na4V2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [8.3511]
_cell_length_b [8.3511]
... | mp-19329 | 0.0 | 0.0 |
RbCuSe4 | data_[Rb4Cu4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.5428]
_cell_length_b [8.9214]
_cell_length_c [13.5... | mp-18365 | 27.041 | 0.8255 |
LiScS2 | data_[Li3Sc3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6909]
_cell_length_b [3.6909]
_cell_length_c [18.1467]
_cel... | mp-1001786 | 1.04 | 0.0317 |
Y4C7 | data_[Y16C28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.7055]
_cell_length_b [12.6030]
_cell_length_c [13.7759]
_cell_angle_alpha [90.0000]
_cell... | mp-1200885 | 26.428 | 0.8068 |
Na6MnS4 | data_[Na12Mn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [8.9408]
_cell_length_b [8.9408]
_cell_length_c [6.9252]
_c... | mp-5055 | 13.021 | 0.3975 |
TiAg2(IO3)6 | data_[Ti3Ag6I18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.0824]
_cell_length_b [11.08... | mp-1194095 | 0.114 | 0.0035 |
TlVO3 | data_[Tl4V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.1535]
_cell_length_b [11.1616]
_cell_length_c [5.7705]
_cell... | mp-22330 | 0.069 | 0.0021 |
HS3N | data_[H8S24N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4738]
_cell_length_b [13.3506]
_cell_length_c [7.4547]
_cell_a... | mp-696216 | 0.08 | 0.0024 |
SrV2(PO5)2 | data_[Sr8V16P16O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [12.0124]
_cell_length_b [16.22... | mp-559580 | 3.819 | 0.1166 |
CsAg2I3 | data_[Cs4Ag8I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.5785]
_cell_length_b [6.0893]
_cell_length_c [11.6728]
_c... | mp-23496 | 1.872 | 0.0571 |
Cs3Sb2Br9 | data_[Cs3Sb2Br9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.9855]
_cell_length_b [7.9855]
_cell_length_c [9.7927]
_c... | mp-579560 | 10.872 | 0.3319 |
Cd(SbO3)2 | data_[Cd1Sb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.2633]
_cell_length_b [5.2633]
_cell_length_c [4.8221]
_cel... | mp-8922 | 0.798 | 0.0244 |
BiClO | data_[Bi2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8934]
_cell_length_b [3.8934]
_cell_length_c [7.4932]
_ce... | mp-22939 | 0.004 | 0.0001 |
TiNiO3 | data_[Ti6Ni6O18]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0286]
_cell_length_b [5.0286]
_cell_length_c [13.7259]
_cel... | mp-18732 | 0.015 | 0.0005 |
NaVAsO5 | data_[Na4V4As4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8070]
_cell_length_b [8.87... | mp-17507 | 4.963 | 0.1515 |
Rb3BiSe3 | data_[Rb12Bi4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.2440]
_cell_length_b [10.2440]
_cell_length_c [10.244... | mp-29168 | 6.19 | 0.189 |
SbClF10 | data_[Sb4Cl4F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.8717]
_cell_length_b [15.0342]
_cell_length_c [7.9606]
_ce... | mp-29940 | 0.0 | 0.0 |
Bi2WO6 | data_[Bi8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [5.4871]
_cell_length_b [16.5525]
_cell_length_c [5.4934]
_cell... | mp-23329 | 2.924 | 0.0893 |
CsNb2BiO7 | data_[Cs2Nb4Bi2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [11.6625]
_cell_length_b [5... | mp-562854 | 0.145 | 0.0044 |
Na2Cu(PO3)4 | data_[Na8Cu4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5131]
_cell_length_b [13.50... | mp-557171 | 0.984 | 0.03 |
Tl3CO3F | data_[Tl6C2O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6287]
_cell_length_b [6.2497]... | mp-555013 | 0.123 | 0.0038 |
V4S9Br4 | data_[V8S18Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [10.9390]
_cell_length_b [10.9390]
_cell_length_c [7.2613]
_c... | mp-559911 | 24.221 | 0.7394 |
Cs8Ga11Cl | data_[Cs48Ga66Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.1668]
_cell_length_b [10.1668]
_cell_length_c [51.2871... | mp-1202213 | 32.751 | 0.9998 |
GaTeI7 | data_[Ga2Te2I14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.4153]
_cell_length_b [7.2758]
_cell_length_c [16.5313]
_cell... | mp-29541 | 8.736 | 0.2667 |
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