Reduced Formula stringlengths 3 14 | CIF stringlengths 837 1.36k | Material ID stringlengths 6 10 | SLME stringlengths 3 6 | norm_SLME stringlengths 3 6 |
|---|---|---|---|---|
CsV3(TeO6)2 | data_[Cs2V6Te4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [P6_3]
_cell_length_a [7.2752]
_cell_length_b [7.2752... | mp-18398 | 0.919 | 0.0281 |
CsS | data_[Cs4S4]
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 [Immm]
_cell_length_a [5.2445]
_cell_length_b [7.3160]
_cell_length_c [9.0174]
_cell_angle_alpha [90.0000]
_cell_ang... | mp-29266 | 2.926 | 0.0893 |
CuBi2(SeO3)4 | data_[Cu2Bi4Se8O24]
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
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8338]
_cell_length_b [7... | mp-556303 | 1.327 | 0.0405 |
Sb3ClO4 | data_[Sb6Cl2O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.7448]
_cell_length_b [5.3273]
_cell_length_c [5.6208]
_cell... | mp-29591 | 0.157 | 0.0048 |
P3BrCl14 | data_[P6Br2Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [9.0544]
_cell_length_b [9.0544]
_cell_length_c [12.7073]
_cell... | mp-29033 | 7.083 | 0.2162 |
Sr2MgMoO6 | data_[Sr4Mg2Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.6394]
_cell_length_b [5.63... | mp-1078539 | 1.042 | 0.0318 |
FePO4 | data_[Fe4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.2745]
_cell_length_b [7.9269]
_cell_length_c [6.4501]
_cell_... | mp-25303 | 2.018 | 0.0616 |
PdCl2 | data_[Pd2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6425]
_cell_length_b [3.9746]
_cell_length_c [6.4504]
_cell_angle_alpha [90.0000]
_cell... | mp-1018891 | 7.32 | 0.2235 |
Cd3(ClO)2 | data_[Cd6Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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 [6.4298]
_cell_length_b [6.7518]
_cell_length_c [6.6989]
_ce... | mp-29297 | 4.86 | 0.1484 |
TaBi4ClO8 | data_[Ta1Bi4Cl1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
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/mmm]
_cell_length_a [3.9071]
_cell_length_b [3.9... | mp-558314 | 4.674 | 0.1427 |
ClF | data_[Cl4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2462]
_cell_length_b [3.7927]
_cell_length_c [6.4924]
_cell_angle_alpha [90.0000]
_cell_a... | mp-29504 | 0.013 | 0.0004 |
SnO | data_[Sn2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.3550]
_cell_length_b [5.6741]
_cell_length_c [4.2220]
_cell_angle_alpha [90.0000]
_cell_a... | mp-545552 | 6.349 | 0.1938 |
K3SbS4 | data_[K6Sb2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [7.7559]
_cell_length_b [7.7559]
_cell_length_c [7.7559]
_cell_... | mp-9911 | 1.396 | 0.0426 |
Rb2Hg2PdBr8 | data_[Rb4Hg4Pd2Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
Pd 2.2000 1.4000 0.8462
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2553]
_cell_length_b [7... | mp-567515 | 3.887 | 0.1187 |
P3Ru | data_[P12Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8910]
_cell_length_b [5.9472]
_cell_length_c [8.1100]
_cell_angle_alpha [68.6603]
_cell_ang... | mp-28400 | 17.572 | 0.5364 |
Sr2MnMoO6 | data_[Sr8Mn4Mo4O24]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [8.0961]
_cell_length_b [8.... | mp-705116 | 16.503 | 0.5038 |
Sr2SnO4 | data_[Sr8Sn4O16]
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 [P4_2/ncm]
_cell_length_a [5.7774]
_cell_length_b [5.7774]
_cell_length_c [12.5345]... | mp-4287 | 0.0 | 0.0 |
SrCuSF | data_[Sr2Cu2S2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9394]
_cell_length_b [3.939... | mp-12444 | 12.216 | 0.3729 |
Ba8Bi4H2O | data_[Ba16Bi8H4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.3124]
_cell_length_b [5.31... | mp-865213 | 31.495 | 0.9614 |
Tl3AsSe4 | data_[Tl12As4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3148]
_cell_length_b [11.2279]
_cell_length_c [9.5530]
... | mp-1201566 | 28.355 | 0.8656 |
TiI3 | data_[Ti4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.4800]
_cell_length_b [12.8719]
_cell_length_c [7.3921]
_cell_angle_alpha [90.0000]
_cell_a... | mp-23264 | 19.52 | 0.5959 |
Ba(YSe2)2 | data_[Ba4Y8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8191]
_cell_length_b [4.2057]
_cell_length_c [15.1876]
_c... | mp-1193099 | 9.863 | 0.3011 |
CsBrF | data_[Cs4Br4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3091]
_cell_length_b [4.3091]
_cell_length_c [19.9457]
_c... | mp-22935 | 0.081 | 0.0025 |
Na6Ge2Se7 | data_[Na24Ge8Se28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4354]
_cell_length_b [10.9317]
_cell_length_c [15.8379]... | mp-18100 | 10.916 | 0.3332 |
Sr2ZnS3 | data_[Sr8Zn4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5324]
_cell_length_b [4.0964]
_cell_length_c [16.5220]
_ce... | mp-1190981 | 1.67 | 0.051 |
Li2In2GeS6 | data_[Li8In8Ge4S24]
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
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.3882]
_cell_length_b [7.222... | mp-1191476 | 3.175 | 0.0969 |
In2O3 | data_[In12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.5162]
_cell_length_b [5.5162]
_cell_length_c [14.5911]
_cell_angle_alpha [90.0000]
_cell_... | mp-22323 | 6.181 | 0.1887 |
AgPS3 | data_[Ag4P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
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 [11.2400]
_cell_length_b [6.9953]
_cell_length_c [7.1129]
_cell... | mp-5470 | 5.731 | 0.1749 |
CrCuO2 | data_[Cr3Cu3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
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 [2.9812]
_cell_length_b [2.9812]
_cell_length_c [17.0528]
_cel... | mp-510625 | 2.252 | 0.0687 |
CsSnS3 | data_[Cs2Sn2S6]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8066]
_cell_length_b [7.5122]
_cell_length_c [7.7080]
_cell_... | mp-561710 | 6.655 | 0.2032 |
Sr3ZnPtO6 | data_[Sr18Zn6Pt6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.6992]
_cell_length_b [9.6... | mp-6730 | 0.0 | 0.0 |
MnSe2O5 | data_[Mn4Se8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/c]
_cell_length_a [8.0182]
_cell_length_b [10.9207]
_cell_length_c [5.7834]
_ce... | mp-19175 | 0.958 | 0.0292 |
NaAg(NO2)2 | data_[Na8Ag8N16O32]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [7.4706]
_cell_length_b [10.97... | mp-558460 | 0.003 | 0.0001 |
Ba2GaAsSe5 | data_[Ba8Ga4As4Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7995]
_cell_length_b [9... | mp-1195309 | 8.665 | 0.2645 |
KAuF4 | data_[K4Au4F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.0051]
_cell_length_b [6.0051]
_cell_length_c [11.3278]
_ce... | mp-5309 | 0.0 | 0.0 |
Li6MoN4 | data_[Li12Mo2N8]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [6.6219]
_cell_length_b [6.6219]
_cell_length_c [4.8710]
... | mp-8804 | 0.084 | 0.0026 |
Rb2SnI6 | data_[Rb8Sn4I24]
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
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.6988]
_cell_length_b [11.6988]
_cell_length_c [11.6988]
... | mp-27635 | 4.929 | 0.1505 |
Na4SiSe4 | data_[Na16Si4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.2870]
_cell_length_b [9.1152]
_cell_length_c [7.1578]
... | mp-30931 | 2.227 | 0.068 |
Cs2PbO2 | data_[Cs8Pb4O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8682]
_cell_length_b [8.1414]
_cell_length_c [10.9601]
_cell... | mp-562263 | 5.884 | 0.1796 |
AsS2NF6 | data_[As2S4N2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6031]
_cell_length_b [6.7488]
... | mp-8500 | 2.708 | 0.0827 |
CsCdCl3 | data_[Cs6Cd6Cl18]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.4665]
_cell_length_b [7.4665]
_cell_length_c [18.575... | mp-619015 | 0.055 | 0.0017 |
Cs3Na2SnP3 | data_[Cs24Na16Sn8P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [Cmce]
_cell_length_a [20.6371]
_cell_length_b [6... | mp-17707 | 23.3 | 0.7113 |
HfS3 | data_[Hf2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1340]
_cell_length_b [3.5989]
_cell_length_c [9.1691]
_cell_angle_alpha [90.0000]
_cell_a... | mp-9922 | 12.703 | 0.3878 |
GeI2 | data_[Ge3I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.2631]
_cell_length_b [4.2631]
_cell_length_c [21.8016]
_cell_angle_alpha [90.0000]
_cell_a... | mp-27922 | 2.879 | 0.0879 |
CrHg(PbO3)2 | data_[Cr2Hg2Pb4O12]
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
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5937]
_cell_length_b [7.345... | mp-556308 | 9.657 | 0.2948 |
Cu2SnSe3 | data_[Cu16Sn8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.0699]
_cell_length_b [12.2306]
_cell_length_c [13.4587]
_... | mp-1191849 | 2.902 | 0.0886 |
TcCl3 | data_[Tc18Cl54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.2037]
_cell_length_b [10.2037]
_cell_length_c [21.5773]
_cell_angle_alpha [90.0000]
_c... | mp-1190915 | 26.201 | 0.7998 |
Ag2P2PdO7 | data_[Ag8P8Pd4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.0199]
_cell_length_b [5.810... | mp-1190325 | 2.29 | 0.0699 |
SrTi(PO4)2 | data_[Sr4Ti4P8O32]
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
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 [16.6701]
_cell_length_b [5.237... | mp-1191111 | 0.0 | 0.0 |
TiSCl6O | data_[Ti4S4Cl24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
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 [7.9156]
_cell_length_b [10.6... | mp-560517 | 0.082 | 0.0025 |
Na3AlSe3 | data_[Na12Al4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4623]
_cell_length_b [7.1953]
_cell_length_c [15.0635... | mp-9682 | 1.056 | 0.0322 |
KVF3 | data_[K1V1F3]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1294]
_cell_length_b [4.1294]
_cell_length_c [4.1294]
_cell_an... | mp-557257 | 0.0 | 0.0 |
RbAg3S2 | data_[Rb4Ag12S8]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.2222]
_cell_length_b [4.3441]
_cell_length_c [8.9751]
_ce... | mp-1205335 | 27.661 | 0.8444 |
YMoClO4 | data_[Y4Mo4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mo 2.1600 1.4500 0.7750
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 [10.3266]
_cell_length_b [7.349... | mp-560118 | 0.0 | 0.0 |
Na5ReO6 | data_[Na10Re2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6322]
_cell_length_b [9.6448]
_cell_length_c [5.5556]
_ce... | mp-8253 | 1.473 | 0.045 |
Na2GeTeO6 | data_[Na4Ge2Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.1841]
_cell_length_b [5.1... | mp-10340 | 0.0 | 0.0 |
VCu3Te4 | data_[V1Cu3Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [5.8952]
_cell_length_b [5.8952]
_cell_length_c [5.8952]
_cel... | mp-991652 | 18.179 | 0.5549 |
Tl2Cr2O7 | data_[Tl4Cr4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5352]
_cell_length_b [7.7446]
_cell_length_c [7.9236]
_cell... | mp-31230 | 4.675 | 0.1427 |
CsAgSe4 | data_[Cs4Ag4Se16]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.8520]
_cell_length_b [9.2537]
_cell_length_c [14.1... | mp-18105 | 19.604 | 0.5984 |
Ag8GeSe6 | data_[Ag16Ge2Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.9599]
_cell_length_b [7.7476]
_cell_length_c [10.8982... | mp-18474 | 21.091 | 0.6438 |
PbO | data_[Pb4O4]
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 [Pca2_1]
_cell_length_a [5.7908]
_cell_length_b [5.9551]
_cell_length_c [5.4517]
_cell_angle_alpha [90.0000]
_cell_a... | mp-550714 | 0.704 | 0.0215 |
Ca2FeClO3 | data_[Ca4Fe2Cl2O6]
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
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 [3.9014]
_cell_length_b [3.9... | mp-630511 | 0.284 | 0.0087 |
Pb3SO6 | data_[Pb6S2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.1897]
_cell_length_b [5.7931]
_cell_length_c [8.1210]
_cel... | mp-22023 | 0.038 | 0.0012 |
RbPSe3 | data_[Rb6P6Se18]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [7.4740]
_cell_length_b [7.4740]
_cell_length_c [19.3663]
_... | mp-571464 | 16.484 | 0.5032 |
MnBiPO5 | data_[Mn4Bi4P4O20]
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 [P2_1/c]
_cell_length_a [5.4585]
_cell_length_b [11.4... | mp-560153 | 0.021 | 0.0006 |
Na3SiTe3 | data_[Na12Si4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8928]
_cell_length_b [12.8972]
_cell_length_c [9.0184... | mp-17291 | 8.506 | 0.2597 |
Pb2CBr2O3 | data_[Pb8C4Br8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.4797]
_cell_length_b [8.47... | mp-510633 | 0.275 | 0.0084 |
BaVSi2O7 | data_[Ba4V4Si8O28]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [7.1657]
_cell_length_b [7.1657... | mp-558509 | 0.044 | 0.0013 |
K2PAuS4 | data_[K4P2Au2S8]
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
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7427]
_cell_length_b [6.8830]... | mp-9509 | 8.327 | 0.2542 |
NaNbO3 | data_[Na4Nb4O12]
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 [Pmn2_1]
_cell_length_a [7.8009]
_cell_length_b [5.5832]
_cell_length_c [5.5213]
_c... | mp-1190015 | 0.879 | 0.0268 |
HgSeO3 | data_[Hg4Se4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8228]
_cell_length_b [9.1493]
_cell_length_c [7.1684]
_c... | mp-10798 | 0.173 | 0.0053 |
LiYMo3O8 | data_[Li1Y1Mo3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [6.2816]
_cell_length_b [6.2816]... | mp-19431 | 5.206 | 0.1589 |
CaV2O6 | data_[Ca2V4O12]
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 [C2/m]
_cell_length_a [10.0526]
_cell_length_b [3.6433]
_cell_length_c [7.1381]
_cell... | mp-27624 | 0.0 | 0.0 |
NaRhO2 | data_[Na3Rh3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.1173]
_cell_length_b [3.1173]
_cell_length_c [15.2751]
_cel... | mp-8830 | 2.846 | 0.0869 |
MgVAgO4 | data_[Mg4V4Ag4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [Pnma]
_cell_length_a [9.5797]
_cell_length_b [6.8165... | mp-1192534 | 0.487 | 0.0149 |
Na2Cr2O7 | data_[Na4Cr4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7128]
_cell_length_b [6.8746]
_cell_length_c [7.1821]
_cell... | mp-696217 | 0.042 | 0.0013 |
SrTlPS4 | data_[Sr4Tl4P4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [12.7189]
_cell_length_b [6.630... | mp-17090 | 2.915 | 0.089 |
CaTaNO2 | data_[Ca4Ta4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [7.8579]
_cell_length_b [5.596... | mp-556340 | 9.887 | 0.3018 |
Na3OsO5 | data_[Na9Os3O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [5.5046]
_cell_length_b [5.5046]
_cell_length_c [13.3601]
_... | mp-555476 | 24.405 | 0.745 |
AsSe | data_[As16Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9186]
_cell_length_b [14.3851]
_cell_length_c [10.2450]
_cell_angle_alpha [90.0000]
_... | mp-542570 | 14.574 | 0.4449 |
Ba2Mn2Sb2O | data_[Ba4Mn4Sb4O2]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.8019]
_cell_length_b [4... | mp-19213 | 8.997 | 0.2747 |
SrHfN2 | data_[Sr3Hf3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3567]
_cell_length_b [3.3567]
_cell_length_c [17.7661]
_cel... | mp-9383 | 15.775 | 0.4816 |
NaAg3O2 | data_[Na4Ag12O8]
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 [6.1084]
_cell_length_b [10.4240]
_cell_length_c [5.9559]
_ce... | mp-27303 | 15.592 | 0.476 |
Rb2Cu2SnS4 | data_[Rb8Cu8Sn4S16]
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
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [5.4807]
_cell_length_b [11.7... | mp-18006 | 24.682 | 0.7535 |
YMnO3 | data_[Y2Mn2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5821]
_cell_length_b [3.5821]
_cell_length_c [11.2536]
_c... | mp-19227 | 17.706 | 0.5405 |
Ba2Tl2O5 | data_[Ba8Tl8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0895]
_cell_length_b [17.3730]
_cell_length_c [6.3137]
_ce... | mp-18327 | 11.932 | 0.3642 |
Tl4S3 | data_[Tl16S12]
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_1/c]
_cell_length_a [7.9434]
_cell_length_b [13.0919]
_cell_length_c [8.0360]
_cell_angle_alpha [90.0000]
_cel... | mp-2753 | 30.545 | 0.9324 |
BaAgSeF | data_[Ba2Ag2Se2F2]
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
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.4129]
_cell_length_b [4.4... | mp-1079647 | 14.956 | 0.4566 |
SrLiP | data_[Sr1Li1P1]
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
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.2955]
_cell_length_b [4.2955]
_cell_length_c [4.2581]
_cel... | mp-10614 | 21.928 | 0.6694 |
CaPtO3 | data_[Ca4Pt4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.1496]
_cell_length_b [9.9050]
_cell_length_c [7.3689]
_cel... | mp-4784 | 3.146 | 0.096 |
AlPI8 | data_[Al4P4I32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.3162]
_cell_length_b [10.7655]
_cell_length_c [15.8578]
_... | mp-568423 | 18.586 | 0.5674 |
MnCl2 | data_[Mn3Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [3.6897]
_cell_length_b [3.6897]
_cell_length_c [18.2221]
_cell_angle_alpha [90.0000]
_cell_... | mp-28233 | 0.0 | 0.0 |
Re2(HgO2)5 | data_[Re4Hg10O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5253]
_cell_length_b [11.6882]
_cell_length_c [8.0718]
... | mp-555759 | 10.799 | 0.3297 |
Ti4Bi2O11 | data_[Ti16Bi8O44]
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/c]
_cell_length_a [14.6878]
_cell_length_b [3.7995]
_cell_length_c [14.9830]
_... | mp-559154 | 0.39 | 0.0119 |
NaNbO3 | data_[Na1Nb1O3]
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 [Pm-3m]
_cell_length_a [4.0093]
_cell_length_b [4.0093]
_cell_length_c [4.0093]
_cel... | mp-3136 | 1.207 | 0.0368 |
CaTiGeO5 | data_[Ca4Ti4Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
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 [6.7313]
_cell_length_b [8.97... | mp-1205333 | 0.0 | 0.0 |
FeF2 | data_[Fe2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.6495]
_cell_length_b [4.6495]
_cell_length_c [3.3381]
_cell_angle_alpha [90.0000]
_cell... | mp-556911 | 0.0 | 0.0 |
TePb2O5 | data_[Te4Pb8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Cc]
_cell_length_a [13.3052]
_cell_length_b [5.8403]
_cell_length_c [7.6595]
_cell... | mp-624234 | 1.873 | 0.0572 |
LiFeAs2O7 | data_[Li2Fe2As4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.7858]
_cell_length_b [8.4157... | mp-18878 | 0.0 | 0.0 |
Rb3CuO2 | data_[Rb12Cu4O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7278]
_cell_length_b [9.6728]
_cell_length_c [9.4091]
_c... | mp-28568 | 3.394 | 0.1036 |
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