Reduced Formula stringlengths 3 14 | CIF stringlengths 837 1.36k | Material ID stringlengths 6 10 | SLME stringlengths 3 6 | norm_SLME stringlengths 3 6 |
|---|---|---|---|---|
Sr2P7Br | data_[Sr8P28Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.8898]
_cell_length_b [9.8898]
_cell_length_c [9.8898]
_ce... | mp-1195664 | 5.991 | 0.1829 |
CdTe(Pb3O5)2 | data_[Cd4Te4Pb24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [9.3088]
_cell_length_b [1... | mp-1203009 | 3.401 | 0.1038 |
WOF4 | data_[W8O8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3510]
_cell_length_b [13.9508]
_cell_length_c [5.0801]
_cell_a... | mp-540636 | 0.0 | 0.0 |
MgPb2WO6 | data_[Mg4Pb8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Pb 2.3300 1.8000 1.1225
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0851]
_cell_length_b [8.085... | mp-20056 | 0.398 | 0.0121 |
Ba2HfS4 | data_[Ba4Hf2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.9472]
_cell_length_b [4.9472]
_cell_length_c [15.8530]
_c... | mp-9321 | 17.251 | 0.5266 |
CaVO3 | data_[Ca4V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3541]
_cell_length_b [7.5518]
_cell_length_c [5.3111]
_cell_... | mp-22608 | 12.227 | 0.3733 |
Sr3AlAs3 | data_[Sr24Al8As24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [19.2209]
_cell_length_b [6.5988]
_cell_length_c [12.7479]... | mp-1192533 | 24.62 | 0.7516 |
ZrPbO3 | data_[Zr8Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pba2]
_cell_length_a [6.0423]
_cell_length_b [11.9561]
_cell_length_c [8.3861]
_ce... | mp-647557 | 0.035 | 0.0011 |
Tl2SnCl6 | data_[Tl8Sn4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
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 [10.0178]
_cell_length_b [10.0178]
_cell_length_c [10.0178... | mp-27832 | 0.117 | 0.0036 |
Rb3PS4 | data_[Rb12P4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3309]
_cell_length_b [11.0483]
_cell_length_c [9.3441]
_cel... | mp-16863 | 0.054 | 0.0016 |
AuCl2 | data_[Au4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8928]
_cell_length_b [6.9162]
_cell_length_c [7.1344]
_cell_angle_alpha [70.3207]
_cell_an... | mp-541656 | 23.189 | 0.7079 |
AgI | data_[Ag4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1690]
_cell_length_b [6.1690]
_cell_length_c [6.1690]
_cell_angle_alpha [90.0000]
_cell_an... | mp-22919 | 0.66 | 0.0201 |
VAg3O4 | data_[V4Ag12O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0195]
_cell_length_b [5.0038]
_cell_length_c [10.1831]
_ce... | mp-18889 | 9.437 | 0.2881 |
TlSnF7 | data_[Tl4Sn4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7646]
_cell_length_b [5.4356]
_cell_length_c [11.9388]
_... | mp-17649 | 0.377 | 0.0115 |
NaYS2 | data_[Na3Y3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9755]
_cell_length_b [3.9755]
_cell_length_c [19.8026]
_cell_... | mp-10226 | 0.001 | 0.0 |
NbTeI3 | data_[Nb4Te4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.3684]
_cell_length_b [7.6876]
_cell_length_c [13.6779]
_ce... | mp-540924 | 25.678 | 0.7839 |
ZrPbO3 | data_[Zr2Pb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.1764]
_cell_length_b [5.9614]
_cell_length_c [6.1340]
_cell... | mp-20337 | 0.04 | 0.0012 |
SnCl2 | data_[Sn8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6305]
_cell_length_b [4.3246]
_cell_length_c [15.9844]
_cell_angle_alpha [90.0000]
_ce... | mp-29179 | 0.002 | 0.0001 |
Ba3In2Cl2O5 | data_[Ba6In4Cl4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3012]
_cell_length_b [4.... | mp-559933 | 1.693 | 0.0517 |
Cu3AsS4 | data_[Cu6As2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.3648]
_cell_length_b [6.3979]
_cell_length_c [6.1210]
_ce... | mp-3345 | 21.024 | 0.6418 |
ZnF2 | data_[Zn2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.7029]
_cell_length_b [4.7029]
_cell_length_c [3.1329]
_cell_angle_alpha [90.0000]
_cell... | mp-1873 | 0.0 | 0.0 |
Ca2FeSbO6 | data_[Ca4Fe2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4865]
_cell_length_b [5.... | mp-20431 | 0.568 | 0.0173 |
HPbClO | data_[H4Pb4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8472]
_cell_length_b [4.0180... | mp-643364 | 0.134 | 0.0041 |
RbV2CrO7 | data_[Rb2V4Cr2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [P2/c]
_cell_length_a [8.6704]
_cell_length_b [4.9557... | mp-557660 | 2.218 | 0.0677 |
LiNbS2 | data_[Li2Nb2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3795]
_cell_length_b [3.3795]
_cell_length_c [12.8827]
... | mp-7936 | 10.913 | 0.3331 |
Pt(SCl4)2 | data_[Pt2S4Cl16]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3711]
_cell_length_b [7.2896]
_cell_length_c [12.5631]
_... | mp-28721 | 3.863 | 0.1179 |
Be2Te7Cl6 | data_[Be4Te14Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.4622]
_cell_length_b [10.0280]
_cell_length_c [16.7410]... | mp-30096 | 22.136 | 0.6757 |
Li4PbO4 | data_[Li16Pb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.2964]
_cell_length_b [7.1441]
_cell_length_c [6.5403]
_ce... | mp-22170 | 6.109 | 0.1865 |
Na2B2S5 | data_[Na8B8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.5028]
_cell_length_b [7.4243]
_cell_length_c [8.3002]
_cell... | mp-29411 | 0.301 | 0.0092 |
Sb2Ir | data_[Sb8Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6525]
_cell_length_b [6.5922]
_cell_length_c [6.7473]
_cell_angle_alpha [90.0000]
_cell... | mp-1247 | 22.629 | 0.6908 |
RbAg3Te2 | data_[Rb4Ag12Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5497]
_cell_length_b [4.6037]
_cell_length_c [9.3361]
_... | mp-10481 | 26.053 | 0.7953 |
Ti(TlS)4 | data_[Ti4Tl16S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4208]
_cell_length_b [8.3128]
_cell_length_c [15.5867]
... | mp-540939 | 2.636 | 0.0805 |
TlTe3Pt2 | data_[Tl2Te6Pt4]
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
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.9765]
_cell_length_b [7.9765]
_cell_length_c [6.0487]
_c... | mp-9251 | 0.04 | 0.0012 |
KGaS2 | data_[K16Ga16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4572]
_cell_length_b [10.4582]
_cell_length_c [14.8441]
_... | mp-17650 | 0.579 | 0.0177 |
Cs2SiAs2 | data_[Cs8Si4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.6581]
_cell_length_b [14.6000]
_cell_length_c [6.4698]
_c... | mp-573721 | 14.1 | 0.4304 |
KNb(AgSe2)2 | data_[K4Nb4Ag8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [Ama2]
_cell_length_a [8.3244]
_cell_length_b [19.9... | mp-567177 | 15.293 | 0.4668 |
OsCl4O | data_[Os4Cl16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5202]
_cell_length_b [5.6895]
_cell_length_c [12.1143]
_... | mp-556006 | 10.898 | 0.3327 |
CoSeO4 | data_[Co4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9049]
_cell_length_b [6.5692]
_cell_length_c [4.8359]
_cel... | mp-504678 | 0.546 | 0.0167 |
VCdCuO4 | data_[V4Cd4Cu4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.0890]
_cell_length_b [9.2040... | mp-505424 | 22.251 | 0.6793 |
NaSnP | data_[Na2Sn2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.9023]
_cell_length_b [3.9023]
_cell_length_c [11.6012]
_c... | mp-29529 | 17.088 | 0.5216 |
SrLi4N2 | data_[Sr4Li16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [3.8085]
_cell_length_b [3.8085]
_cell_length_c [26.8304]... | mp-15845 | 17.29 | 0.5278 |
Ba(BeN)2 | data_[Ba4Be8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Be 1.5700 1.0500 0.5900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.6626]
_cell_length_b [5.6626]
_cell_length_c [8.4811]
_ce... | mp-12927 | 8.336 | 0.2545 |
BrF3 | data_[Br4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.3105]
_cell_length_b [7.5691]
_cell_length_c [6.2237]
_cell_angle_alpha [90.0000]
_cell_... | mp-23297 | 0.0 | 0.0 |
KMn(SeO4)2 | data_[K1Mn1Se2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9410]
_cell_length_b [5.1167]
... | mp-555354 | 7.039 | 0.2149 |
Ca3N2 | data_[Ca3N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8544]
_cell_length_b [3.8544]
_cell_length_c [6.9328]
_cell_angle_alpha [90.0000]
_cell_an... | mp-13146 | 6.681 | 0.204 |
Ba4B2N4O | data_[Ba16B8N16O4]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [15.9079]
_cell_length_b [7.3852... | mp-553990 | 0.003 | 0.0001 |
Cs2CdI4 | data_[Cs8Cd4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.0058]
_cell_length_b [8.6115]
_cell_length_c [15.1086]
_c... | mp-568134 | 0.118 | 0.0036 |
TiIn2O5 | data_[Ti4In8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2743]
_cell_length_b [3.5160]
_cell_length_c [14.9596]
_ce... | mp-505177 | 1.486 | 0.0454 |
Sr2LiCoN2 | data_[Sr4Li2Co2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.4296]
_cell_length_b [5... | mp-569001 | 22.097 | 0.6746 |
GaHgCl4 | data_[Ga2Hg2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5433]
_cell_length_b [6.7203]
_cell_length_c [9.5627]
_cel... | mp-1103091 | 0.897 | 0.0274 |
Pb3O4 | data_[Pb6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [6.8981]
_cell_length_b [9.9540]
_cell_length_c [3.4537]
_cell_angle_alpha [90.0000]
_cell_ang... | mp-636813 | 3.161 | 0.0965 |
InPb2I5 | data_[In4Pb8I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.0101]
_cell_length_b [9.0101]
_cell_length_c [15.5725]
_... | mp-23520 | 9.349 | 0.2854 |
HfTl2Se3 | data_[Hf2Tl4Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.2182]
_cell_length_b [3.9101]
_cell_length_c [10.7589]
... | mp-1102545 | 24.726 | 0.7548 |
K2P3 | data_[K32P48]
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
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.3174]
_cell_length_b [14.7742]
_cell_length_c [18.7098]
_cell_angle_alpha [90.0000]
_cell_a... | mp-569857 | 27.352 | 0.835 |
Nb(SBr)2 | data_[Nb4S8Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6644]
_cell_length_b [11.4504]
_cell_length_c [7.1535]
_cel... | mp-1079264 | 10.1 | 0.3083 |
BaVClO3 | data_[Ba4V4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6534]
_cell_length_b [5.349... | mp-559481 | 0.919 | 0.0281 |
Ag2S | data_[Ag8S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.3335]
_cell_length_b [6.9326]
_cell_length_c [7.2969]
_cell_angle_alpha [90.0000]
_ce... | mp-1095694 | 6.197 | 0.1892 |
Ca2PI | data_[Ca6P3I3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3112]
_cell_length_b [4.3112]
_cell_length_c [22.2664]
_cell_... | mp-23040 | 7.207 | 0.22 |
K2LiInAs2 | data_[K16Li8In8As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [13.0228]
_cell_length_b [15... | mp-505431 | 27.948 | 0.8532 |
ScTa(PbO3)2 | data_[Sc4Ta4Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ta 1.5000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2105]
_cell_length_b [8.2... | mp-550579 | 0.641 | 0.0196 |
In6TeO12 | data_[In18Te3O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.4837]
_cell_length_b [9.4837]
_cell_length_c [9.0347]
_cel... | mp-22189 | 6.258 | 0.191 |
BeP2 | data_[Be16P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0353]
_cell_length_b [10.0340]
_cell_length_c [7.9179]
_cell_angle_alpha [90.0000]
_cell... | mp-27148 | 17.333 | 0.5291 |
VP2O7 | data_[V4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/c]
_cell_length_a [15.5758]
_cell_length_b [4.3274]
_cell_length_c [9.8825]
_cell_a... | mp-18942 | 0.0 | 0.0 |
RbCuCl3 | data_[Rb4Cu4Cl12]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [7.0465]
_cell_length_b [11.8080]
_cell_length_c [6.2272]
_... | mp-23055 | 11.345 | 0.3463 |
SiTePt | data_[Si8Te8Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.1849]
_cell_length_b [6.2831]
_cell_length_c [12.5605]
_c... | mp-29397 | 9.5 | 0.29 |
K2PtC2 | data_[K2Pt1C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.1383]
_cell_length_b [5.1383]
_cell_length_c [5.1945]
_cell_... | mp-976876 | 27.704 | 0.8457 |
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 [C2/m]
_cell_length_a [16.1963]
_cell_length_b [3.8133]
_cell_length_c [8.2426]
_cell... | mp-554500 | 0.449 | 0.0137 |
K5Te3 | data_[K20Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [13.7700]
_cell_length_b [13.7700]
_cell_length_c [6.4325]
_cell_angle_alpha [90.0000]
_cell... | mp-644 | 7.956 | 0.2429 |
Na2FeO4 | data_[Na8Fe4O16]
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 [Cmcm]
_cell_length_a [5.8899]
_cell_length_b [9.3460]
_cell_length_c [7.2250]
_cel... | mp-19044 | 6.753 | 0.2061 |
ZnCu2SnS4 | data_[Zn2Cu4Sn2S8]
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
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.7276]
_cell_length_b [6.6... | mp-1190224 | 10.435 | 0.3185 |
Na2Cd(GeS3)2 | data_[Na8Cd4Ge8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [7.4450]
_cell_length_b [12.877... | mp-1190146 | 1.844 | 0.0563 |
NaZrCuTe3 | data_[Na4Zr4Cu4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.6607]
_cell_length_b [4... | mp-505173 | 12.305 | 0.3756 |
Tl3CoCl5 | data_[Tl12Co4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.3988]
_cell_length_b [8.3988]
_cell_length_c [14.4173... | mp-27333 | 10.719 | 0.3272 |
Ba4AgAuO6 | data_[Ba16Ag4Au4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [13.4085]
_cell_length_b [5.... | mp-556896 | 4.374 | 0.1335 |
K2NiO2 | data_[K4Ni2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9237]
_cell_length_b [3.9237]
_cell_length_c [12.7397]
_cel... | mp-19252 | 0.824 | 0.0252 |
AgNO3 | data_[Ag8N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.9021]
_cell_length_b [7.2029]
_cell_length_c [10.0138]
_cell... | mp-638686 | 0.046 | 0.0014 |
K2Zn5As4 | data_[K8Zn20As16]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.7287]
_cell_length_b [7.1725]
_cell_length_c [11.7732]
_... | mp-1191100 | 18.48 | 0.5641 |
SbTeIr | data_[Sb4Te4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.4479]
_cell_length_b [6.4479]
_cell_length_c [6.4479]
_c... | mp-1102430 | 20.769 | 0.634 |
K4Re2Cl10O | data_[K8Re4Cl20O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.1744]
_cell_length_b [7.17... | mp-557320 | 3.683 | 0.1124 |
BaMo2Se2O11 | data_[Ba4Mo8Se8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [16.1036]
_cell_length_b [8... | mp-554548 | 0.016 | 0.0005 |
Sr3Sn2O7 | data_[Sr12Sn8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [20.5792]
_cell_length_b [5.8053]
_cell_length_c [5.7292]
_c... | mp-17743 | 0.245 | 0.0075 |
Hg2WO4 | data_[Hg8W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
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 [8.7879]
_cell_length_b [11.6223]
_cell_length_c [4.9482]
_cell... | mp-29894 | 6.421 | 0.196 |
SnPS3 | data_[Sn6P6S18]
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 [R-3]
_cell_length_a [6.7487]
_cell_length_b [6.7487]
_cell_length_c [20.4663]
_cell_... | mp-1079752 | 11.391 | 0.3477 |
Tl3PS4 | data_[Tl12P4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9215]
_cell_length_b [10.9217]
_cell_length_c [9.1127]
_cel... | mp-16848 | 3.678 | 0.1123 |
Cs2AgAsS4 | data_[Cs4Ag2As2S8]
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
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9344]
_cell_length_b [7.3533... | mp-561622 | 7.442 | 0.2272 |
MnSbSe2I | data_[Mn4Sb4Se8I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4660]
_cell_length_b [4.06... | mp-570268 | 22.113 | 0.675 |
KNbS2 | data_[K2Nb2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4758]
_cell_length_b [3.4758]
_cell_length_c [15.5542]
_c... | mp-7938 | 18.57 | 0.5669 |
RbSbS2 | data_[Rb4Sb4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5653]
_cell_length_b [6.5782]
_cell_length_c [12.1945]
_cell... | mp-10621 | 7.419 | 0.2265 |
Ge3Rh2Se3 | data_[Ge36Rh24Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Rh 2.2800 1.3500 0.7450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.1249]
_cell_length_b [12.1249]
_cell_length_c [14.9356... | mp-976401 | 26.731 | 0.816 |
CdPSe3 | data_[Cd6P6Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.5628]
_cell_length_b [6.5628]
_cell_length_c [21.0474]
_cel... | mp-1079559 | 9.639 | 0.2942 |
Ba3(BN2)2 | data_[Ba12B8N16]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.2833]
_cell_length_b [11.1169]
_cell_length_c [14.878... | mp-30905 | 0.541 | 0.0165 |
PbBr2 | data_[Pb4Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1302]
_cell_length_b [4.7431]
_cell_length_c [9.8794]
_cell_angle_alpha [90.0000]
_cell_a... | mp-28077 | 0.001 | 0.0 |
Na3Co(NO2)6 | data_[Na9Co3N18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.9408]
_cell_length_b [7.9408... | mp-19310 | 0.001 | 0.0 |
BaCaPb | data_[Ba4Ca4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9683]
_cell_length_b [5.3567]
_cell_length_c [9.7968]
_ce... | mp-1102214 | 14.195 | 0.4333 |
Mn3Cd2O8 | data_[Mn6Cd4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8193]
_cell_length_b [5.8071]
_cell_length_c [4.9358]
_ce... | mp-18870 | 7.478 | 0.2283 |
KCd(NO2)3 | data_[K3Cd3N9O18]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.7624]
_cell_length_b [7.7624]
_c... | mp-11017 | 0.0 | 0.0 |
NbS3 | data_[Nb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0356]
_cell_length_b [6.8039]
_cell_length_c [9.4310]
_cell_angle_alpha [90.2104]
_cell_ang... | mp-562100 | 22.443 | 0.6851 |
SnSb4S7 | data_[Sn2Sb8S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.3669]
_cell_length_b [3.8994]
_cell_length_c [14.7717]
... | mp-1191223 | 25.178 | 0.7686 |
MoPb3Cl2O5 | data_[Mo4Pb12Cl8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.6868]
_cell_length_b [13.... | mp-557563 | 2.342 | 0.0715 |
InHO2 | data_[In4H4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [5.4135]
_cell_length_b [5.4135]
_cell_length_c [5.4135]
_cell_... | mp-1188681 | 2.607 | 0.0796 |
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