Reduced Formula stringlengths 3 14 | CIF stringlengths 837 1.36k | Material ID stringlengths 6 10 | SLME stringlengths 3 6 | norm_SLME stringlengths 3 6 |
|---|---|---|---|---|
Sr3TaAs3O | data_[Sr12Ta4As12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4538]
_cell_length_b [10.... | mp-18199 | 22.98 | 0.7015 |
TiZn2O4 | data_[Ti4Zn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_122]
_cell_length_a [6.0760]
_cell_length_b [6.0760]
_cell_length_c [8.5156]
_c... | mp-542737 | 1.161 | 0.0354 |
Sc4OsCl4 | data_[Sc16Os4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Os 2.2000 1.3000 0.6730
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.4242]
_cell_length_b [11.2959]
_cell_length_c [6.1567]... | mp-1105775 | 28.17 | 0.8599 |
Sr2Ta2O7 | data_[Sr8Ta8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9608]
_cell_length_b [27.3732]
_cell_length_c [5.7114]
_ce... | mp-12286 | 0.0 | 0.0 |
Ba3TiS5 | data_[Ba12Ti4S20]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.5326]
_cell_length_b [8.5326]
_cell_length_c [13.9442]
... | mp-9668 | 12.647 | 0.3861 |
K2SrTa2O7 | data_[K4Sr2Ta4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0179]
_cell_length_b [4.01... | mp-7148 | 0.022 | 0.0007 |
CsCuO2 | data_[Cs4Cu4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.3343]
_cell_length_b [12.1296]
_cell_length_c [5.4251]
_cel... | mp-553310 | 3.092 | 0.0944 |
Sr2In2O5 | data_[Sr8In8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [15.9760]
_cell_length_b [6.1493]
_cell_length_c [5.9248]
_ce... | mp-22512 | 2.928 | 0.0894 |
Li6Cu(B2O5)2 | data_[Li6Cu1B4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.3653]
_cell_length_b [6.7680]... | mp-1191302 | 0.218 | 0.0067 |
KH2N | data_[K2H4N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.5476]
_cell_length_b [3.7393]
_cell_length_c [6.1855]
_cell_a... | mp-24428 | 1.312 | 0.0401 |
SrTiN2 | data_[Sr2Ti2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8876]
_cell_length_b [3.8876]
_cell_length_c [7.7104]
_ce... | mp-9517 | 25.136 | 0.7673 |
Li2In2SiSe6 | data_[Li8In8Si4Se24]
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
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.8698]
_cell_length_b [7.5... | mp-1191817 | 11.201 | 0.3419 |
BaMnO3 | data_[Ba2Mn2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.7213]
_cell_length_b [5.7213]
_cell_length_c [4.8819]
_ce... | mp-1205336 | 1.271 | 0.0388 |
V2MoO8 | data_[V4Mo2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [3.7132]
_cell_length_b [19.3825]
_cell_length_c [4.3332]
_cell... | mp-546989 | 6.954 | 0.2123 |
Na6PbO5 | data_[Na12Pb2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [7.6995]
_cell_length_b [7.6995]
_cell_length_c [5.5178]
_ce... | mp-563025 | 8.084 | 0.2468 |
Nb2Cd2O7 | data_[Nb8Cd8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.3846]
_cell_length_b [10.4763]
_cell_length_c [7.4409]
_ce... | mp-560530 | 0.141 | 0.0043 |
HgO | data_[Hg4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6961]
_cell_length_b [5.5642]
_cell_length_c [3.5851]
_cell_angle_alpha [90.0000]
_cell_ang... | mp-1224 | 5.712 | 0.1744 |
InCu(MoO4)2 | data_[In4Cu4Mo8O32]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7022]
_cell_length_b [11.7... | mp-616610 | 28.833 | 0.8802 |
LiVPO5 | data_[Li4V4P4O20]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5540]
_cell_length_b [6.3679]
... | mp-26963 | 2.81 | 0.0858 |
Sr2NCl | data_[Sr6N3Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8931]
_cell_length_b [3.8931]
_cell_length_c [21.1165]
_cel... | mp-23033 | 4.494 | 0.1372 |
K2Cd3Te4 | data_[K8Cd12Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.4280]
_cell_length_b [11.6104]
_cell_length_c [7.4499]
_... | mp-18531 | 17.505 | 0.5344 |
Ni2GeO4 | data_[Ni16Ge8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.2210]
_cell_length_b [8.2210]
_cell_length_c [8.2210]
_c... | mp-22638 | 0.589 | 0.018 |
Mn(InTe2)2 | data_[Mn2In4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.2672]
_cell_length_b [6.2672]
_cell_length_c [12.6187]
_... | mp-675577 | 13.779 | 0.4206 |
Nb2Bi2PbO9 | data_[Nb8Bi8Pb4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [25.3677]
_cell_length_b [5... | mp-583454 | 1.004 | 0.0306 |
SbBr3 | data_[Sb4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4863]
_cell_length_b [9.9437]
_cell_length_c [6.8743]
_cell_angle_alpha [90.0000]
_cell_... | mp-570005 | 1.749 | 0.0534 |
Ca2Sb2O7 | data_[Ca8Sb8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3177]
_cell_length_b [10.2262]
_cell_length_c [7.4872]
_ce... | mp-16280 | 0.316 | 0.0096 |
K3BS3 | data_[K12B4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1875]
_cell_length_b [6.2169]
_cell_length_c [12.6253]
_ce... | mp-29975 | 0.119 | 0.0036 |
Co(SiP)3 | data_[Co4Si12P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.9453]
_cell_length_b [5.7388]
_cell_length_c [12.7338]
_c... | mp-29187 | 19.9 | 0.6075 |
AgAsS2 | data_[Ag18As18S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.9806]
_cell_length_b [13.9806]
_cell_length_c [9.7890]
_... | mp-13740 | 12.239 | 0.3736 |
LiMnVO4 | data_[Li4Mn4V4O16]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.7468]
_cell_length_b [8.6273... | mp-19107 | 4.267 | 0.1303 |
GePtSe | data_[Ge4Pt4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [6.0527]
_cell_length_b [6.1105]
_cell_length_c [6.0289]
_... | mp-20817 | 15.006 | 0.4581 |
KVTeO5 | data_[K4V4Te4O20]
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
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 [6.5466]
_cell_length_b [11.894... | mp-18487 | 0.0 | 0.0 |
InCu(PSe3)2 | data_[In2Cu2P4Se12]
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
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.4500]
_cell_length_b [6.4... | mp-22449 | 18.744 | 0.5722 |
Na3Ca3AlSb4 | data_[Na6Ca6Al2Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [P6_3mc]
_cell_length_a [10.1129]
_cell_length_b [... | mp-1190339 | 22.321 | 0.6814 |
BaCrO4 | data_[Ba4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.5006]
_cell_length_b [7.1094]
_cell_length_c [7.9255... | mp-1190622 | 0.0 | 0.0 |
ZnCu2SiTe4 | data_[Zn2Cu4Si2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.9771]
_cell_length_b [5.... | mp-1078498 | 24.456 | 0.7466 |
Y2ZnSe4 | data_[Y16Zn8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.5575]
_cell_length_b [11.5575]
_cell_length_c [11.5575]... | mp-1001021 | 21.732 | 0.6634 |
Sr2MnWO6 | data_[Sr4Mn2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7466]
_cell_length_b [5.79... | mp-19315 | 1.722 | 0.0526 |
YCuO2 | data_[Y3Cu3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5307]
_cell_length_b [3.5307]
_cell_length_c [17.0182]
_cell_... | mp-6972 | 0.051 | 0.0016 |
HfSnS3 | data_[Hf4Sn4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3832]
_cell_length_b [3.7023]
_cell_length_c [14.1763]
_ce... | mp-8725 | 21.104 | 0.6442 |
Rb3IO5 | data_[Rb12I4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [8.7003]
_cell_length_b [9.2133]
_cell_length_c [9.3127]
_cell... | mp-1203699 | 0.529 | 0.0161 |
Ba3NiSb2O9 | data_[Ba6Ni2Sb4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.8785]
_cell_length_b [5.... | mp-18611 | 4.162 | 0.1271 |
TlCd(NO2)3 | data_[Tl3Cd3N9O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.8125]
_cell_length_b [7.8125]
... | mp-11018 | 0.018 | 0.0005 |
NaBeAs | data_[Na2Be2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8181]
_cell_length_b [3.8181]
_cell_length_c [8.8444]... | mp-9573 | 18.947 | 0.5784 |
Zn4P6N12O | data_[Zn8P12N24O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.0989]
_cell_length_b [8.0989... | mp-557537 | 0.0 | 0.0 |
HgI2 | data_[Hg8I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [8.9912]
_cell_length_b [8.9912]
_cell_length_c [12.7064]
_cell_angle_alpha [90.0000]
_ce... | mp-568742 | 14.572 | 0.4448 |
CrHgO4 | data_[Cr4Hg4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.7565]
_cell_length_b [8.7708]
_cell_length_c [7.1527]
_cel... | mp-19380 | 1.031 | 0.0315 |
K2InP2S7 | data_[K8In4P8S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6544]
_cell_length_b [10.7681... | mp-862780 | 3.293 | 0.1005 |
Ni(AsO3)2 | data_[Ni1As2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [4.7761]
_cell_length_b [4.7761]
_cell_length_c [4.4201]
_cel... | mp-19384 | 0.0 | 0.0 |
Sr2CoGe2O7 | data_[Sr4Co2Ge4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [8.2619]
_cell_length_b [8... | mp-1191317 | 0.285 | 0.0087 |
Cd(HO)2 | data_[Cd4H8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.0740]
_cell_length_b [11.3590]
_cell_length_c [3.2717]
_cell_an... | mp-28508 | 3.586 | 0.1095 |
NaNbO3 | data_[Na2Nb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [5.5735]
_cell_length_b [5.5735]
_cell_length_c [4.0179]
_ce... | mp-4419 | 2.34 | 0.0714 |
CdSb | data_[Cd8Sb8]
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
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.5411]
_cell_length_b [8.3331]
_cell_length_c [8.6482]
_cell_angle_alpha [90.0000]
_cell_a... | mp-1321 | 17.685 | 0.5399 |
K4ZnP2 | data_[K12Zn3P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.6362]
_cell_length_b [5.6362]
_cell_length_c [26.0891]
_cell... | mp-11719 | 16.3 | 0.4976 |
CuAg3S2 | data_[Cu8Ag24S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [8.7677]
_cell_length_b [8.7677]
_cell_length_c [11.7728]
... | mp-644883 | 20.035 | 0.6116 |
Al2BiS4 | data_[Al8Bi4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/nnc]
_cell_length_a [7.6078]
_cell_length_b [7.6078]
_cell_length_c [11.9236]
_... | mp-557737 | 1.408 | 0.043 |
RbSe | data_[Rb6Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.3562]
_cell_length_b [9.3562]
_cell_length_c [6.2425]
_cell_angle_alpha [90.0000]
_cell_... | mp-9063 | 8.177 | 0.2496 |
K4GeO4 | data_[K16Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [10.4361]
_cell_length_b [6.5597]
_cell_length_c [10.4882]
_... | mp-17015 | 0.0 | 0.0 |
Rb7NbAs4 | data_[Rb14Nb2As8]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.6782]
_cell_length_b [9.5432]
_cell_length_c [8.6689]... | mp-18440 | 22.178 | 0.677 |
Pd(Se3Br)2 | data_[Pd1Se6Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5952]
_cell_length_b [7.6662]
_cell_length_c [8.0845]
_cel... | mp-568146 | 18.912 | 0.5773 |
Bi2O3 | data_[Bi2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8535]
_cell_length_b [3.8535]
_cell_length_c [5.9273]
_cell_angle_alpha [90.0000]
_cell_an... | mp-1017552 | 9.869 | 0.3013 |
K2HgS2 | data_[K8Hg4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [10.8274]
_cell_length_b [8.0630]
_cell_length_c [7.0920]
_cell_... | mp-28859 | 2.049 | 0.0625 |
TlPd2Se3 | data_[Tl2Pd4Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.4188]
_cell_length_b [7.4188]
_cell_length_c [5.9514]
_c... | mp-7038 | 2.68 | 0.0818 |
TlCu3S2 | data_[Tl4Cu12S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
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 [14.4270]
_cell_length_b [3.8111]
_cell_length_c [8.3955]
_ce... | mp-13829 | 28.037 | 0.8559 |
Rb2TeBr6 | data_[Rb4Te2Br12]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [7.6442]
_cell_length_b [7.6442]
_cell_length_c [10.9781]
_... | mp-570324 | 4.643 | 0.1417 |
Ba2Si5N8 | data_[Ba4Si10N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [5.7925]
_cell_length_b [6.9832]
_cell_length_c [9.3965]
_... | mp-9711 | 0.001 | 0.0 |
Al5C3N | data_[Al10C6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.3087]
_cell_length_b [3.3087]
_cell_length_c [21.8276]
_ce... | mp-570079 | 5.727 | 0.1748 |
Tl2S5 | data_[Tl8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.6593]
_cell_length_b [6.7971]
_cell_length_c [16.8149]
_cell_angle_alpha [90.0000]
_... | mp-30520 | 10.762 | 0.3285 |
Na3As | data_[Na12As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0752]
_cell_length_b [7.0752]
_cell_length_c [7.0752]
_cell_angle_alpha [90.0000]
_cell... | mp-8860 | 22.775 | 0.6953 |
As2Rh | data_[As8Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0884]
_cell_length_b [6.1035]
_cell_length_c [6.1789]
_cell_angle_alpha [90.0000]
_cell... | mp-15954 | 19.825 | 0.6052 |
Ti4Bi2O11 | data_[Ti8Bi4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7244]
_cell_length_b [3.7821]
_cell_length_c [10.1587]
_c... | mp-28962 | 0.379 | 0.0116 |
Cs2S3 | data_[Cs8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.7521]
_cell_length_b [11.0520]
_cell_length_c [8.2140]
_cell_angle_alpha [90.0000]
_cell... | mp-1079600 | 8.706 | 0.2658 |
Cs2GeSe4 | data_[Cs8Ge4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.4682]
_cell_length_b [7.7379]
_cell_length_c [10.2581]
... | mp-1104024 | 8.732 | 0.2666 |
PtF4 | data_[Pt8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [9.2988]
_cell_length_b [9.5887]
_cell_length_c [5.6653]
_cell_angle_alpha [90.0000]
_cell_an... | mp-8943 | 3.064 | 0.0935 |
CsSb | data_[Cs8Sb8]
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
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.4605]
_cell_length_b [7.7257]
_cell_length_c [13.4606]
_cell_angle_alpha [90.0000]
... | mp-573514 | 30.147 | 0.9203 |
RbSnIO6 | data_[Rb2Sn2I2O12]
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
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [5.3859]
_cell_length_b [5.38... | mp-554199 | 0.015 | 0.0005 |
NaMn(GeO3)2 | data_[Na4Mn4Ge8O24]
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
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0212]
_cell_length_b [8.8... | mp-1105628 | 11.065 | 0.3378 |
NaCuO | data_[Na8Cu8O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.7341]
_cell_length_b [8.7341]
_cell_length_c [4.6527]
_ce... | mp-7469 | 10.494 | 0.3203 |
Nb2Tl5S4Br9 | data_[Nb4Tl10S8Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [7.4503]
_cell_length_b [10.... | mp-558099 | 6.01 | 0.1835 |
CsPbBr3 | data_[Cs4Pb4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8455]
_cell_length_b [4.6091]
_cell_length_c [16.9508]
_... | mp-567681 | 0.121 | 0.0037 |
Ta2Pt3S8 | data_[Ta4Pt6S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [10.5772]
_cell_length_b [14.6415]
_cell_length_c [3.4629]
_c... | mp-560046 | 27.714 | 0.846 |
RbFe(SeO4)2 | data_[Rb1Fe1Se2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [5.2617]
_cell_length_b [5.261... | mp-22038 | 0.561 | 0.0171 |
Tl2PtCl6 | data_[Tl8Pt4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pt 2.2800 1.3500 0.8050
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.8274]
_cell_length_b [9.8274]
_cell_length_c [9.8274]
_... | mp-27834 | 2.128 | 0.065 |
PtS | data_[Pt8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [6.4520]
_cell_length_b [6.4520]
_cell_length_c [6.6185]
_cell_angle_alpha [90.0000]
_cell_a... | mp-1205321 | 23.908 | 0.7298 |
RbH | data_[Rb4H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0082]
_cell_length_b [6.0082]
_cell_length_c [6.0082]
_cell_angle_alpha [90.0000]
_cell_an... | mp-24721 | 0.067 | 0.002 |
SrIn2O4 | data_[Sr4In8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8641]
_cell_length_b [3.2819]
_cell_length_c [11.5522]
_ce... | mp-540688 | 1.683 | 0.0514 |
RbPbIO6 | data_[Rb2Pb2I2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [P6_322]
_cell_length_a [5.5596]
_cell_length_b [5.55... | mp-616564 | 2.547 | 0.0778 |
Ba2ZnSe3 | data_[Ba8Zn4Se12]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2261]
_cell_length_b [4.4440]
_cell_length_c [17.8117]
_... | mp-1190528 | 11.805 | 0.3604 |
Cs2ZnO2 | data_[Cs16Zn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8747]
_cell_length_b [6.6409]
_cell_length_c [16.4125]
... | mp-504601 | 6.068 | 0.1852 |
Sb2S3 | data_[Sb8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8001]
_cell_length_b [3.8447]
_cell_length_c [11.3671]
_cell_angle_alpha [90.0000]
_cell_... | mp-2809 | 22.101 | 0.6747 |
K3PSe4 | data_[K12P4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4116]
_cell_length_b [10.9302]
_cell_length_c [9.6828]
_cel... | mp-31313 | 6.408 | 0.1956 |
Rb2NbAgSe4 | data_[Rb16Nb8Ag8Se32]
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
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.1555]
_cell_length_b [1... | mp-9764 | 8.525 | 0.2602 |
Rb3GaO3 | data_[Rb12Ga4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4135]
_cell_length_b [11.4635]
_cell_length_c [6.8054]
_c... | mp-13744 | 0.055 | 0.0017 |
K3Na2InO4 | data_[K12Na8In4O16]
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
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3521]
_cell_length_b [9.8... | mp-553975 | 1.473 | 0.045 |
Ba2S3 | data_[Ba8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [6.0946]
_cell_length_b [6.0946]
_cell_length_c [16.1511]
_cell_angle_alpha [90.0000]
_cell... | mp-28978 | 7.355 | 0.2245 |
K2PbO3 | data_[K8Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.6484]
_cell_length_b [6.9661]
_cell_length_c [6.0177]
_ce... | mp-22756 | 8.533 | 0.2605 |
BiIO4 | data_[Bi4I4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.6411]
_cell_length_b [11.0681]
_cell_length_c [5.7123]
_ce... | mp-1191266 | 0.35 | 0.0107 |
SrPdF4 | data_[Sr4Pd4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.8322]
_cell_length_b [5.8322]
_cell_length_c [10.6638]
_... | mp-12622 | 0.032 | 0.001 |
GeBi2O5 | data_[Ge4Bi8O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [15.6927]
_cell_length_b [5.5107]
_cell_length_c [5.3754]
_... | mp-23446 | 0.474 | 0.0145 |
CsCuF4 | data_[Cs4Cu4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.1551]
_cell_length_b [6.1551]
_cell_length_c [12.2652]
_... | mp-540921 | 0.414 | 0.0126 |
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