Database stringclasses 1
value | Material ID stringlengths 4 10 | Reduced Formula stringlengths 1 14 | Density (g/cm^3) stringlengths 3 6 | CIF stringlengths 763 1.7k | norm_Density (g/cm^3) stringlengths 3 6 |
|---|---|---|---|---|---|
MP-20 | mp-3709 | Tb(CoGe)2 | 8.771 | data_[Tb2Co4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9678]
_cell_length_b [3.9678]
_cell_length_c [10.1508]
... | 0.3971 |
MP-20 | mp-1120769 | RuPt | 16.655 | data_[Ru1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.7463]
_cell_length_b [2.7463]
_cell_length_c [3.9149]
_cell_angle_alpha [90.0000]
_cell... | 0.7541 |
MP-20 | mp-1771 | NO2 | 1.652 | data_[N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1965]
_cell_length_b [4.9511]
_cell_length_c [6.8445]
_cell_angle_alpha [90.0000]
_cell_ang... | 0.0748 |
MP-20 | mp-978536 | SmHoHg2 | 11.194 | data_[Sm4Ho4Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ho 1.2300 1.7500 1.0410
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.5191]
_cell_length_b [7.5191]
_cell_length_c [7.5191]
_c... | 0.5068 |
MP-20 | mp-1184246 | ErThRu2 | 11.95 | data_[Er4Th4Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Th 1.3000 1.8000 1.0800
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9402]
_cell_length_b [6.9402]
_cell_length_c [6.9402]
_c... | 0.541 |
MP-20 | mp-759025 | Na4FeO5 | 3.107 | data_[Na8Fe2O10]
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 [P-1]
_cell_length_a [5.6828]
_cell_length_b [5.7123]
_cell_length_c [8.4981]
_cell... | 0.1407 |
MP-20 | mp-10662 | K2CO3 | 2.215 | data_[K4C2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.7847]
_cell_length_b [5.7847]
_cell_length_c [7.1511]
_cell... | 0.1003 |
MP-20 | mp-865364 | DyTaRu2 | 12.9 | data_[Dy4Ta4Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ta 1.5000 1.4500 0.8200
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5493]
_cell_length_b [6.5493]
_cell_length_c [6.5493]
_c... | 0.5841 |
MP-20 | mp-1186362 | NpCo3 | 13.354 | data_[Np2Co6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.2172]
_cell_length_b [5.2172]
_cell_length_c [4.3686]
_cell_angle_alpha [90.0000]
_ce... | 0.6046 |
MP-20 | mp-1181425 | Er4Ga12Pd | 8.357 | data_[Er8Ga24Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.6207]
_cell_length_b [8.6207]
_cell_length_c [8.6207]
_... | 0.3784 |
MP-20 | mp-1178027 | Li2CoNi3O8 | 4.57 | data_[Li2Co1Ni3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6263]
_cell_length_b [5.6916... | 0.2069 |
MP-20 | mp-5874 | TlAgTe | 8.354 | data_[Tl4Ag4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7660]
_cell_length_b [4.9399]
_cell_length_c [8.0762]
_ce... | 0.3782 |
MP-20 | mp-24285 | NpH2 | 11.108 | data_[Np4H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.2283]
_cell_length_b [5.2283]
_cell_length_c [5.2283]
_cell_angle_alpha [90.0000]
_cell_an... | 0.5029 |
MP-20 | mp-1009460 | Hf | 13.283 | data_[Hf3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.0036]
_cell_length_b [5.0036]
_cell_length_c [3.0873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angl... | 0.6014 |
MP-20 | mp-1103958 | GdIr3 | 16.859 | data_[Gd9Ir27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3404]
_cell_length_b [5.3404]
_cell_length_c [26.3391]
_cell_angle_alpha [90.0000]
_cell... | 0.7633 |
MP-20 | mp-754735 | Li2Ni3SbO8 | 4.894 | data_[Li6Ni9Sb3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [R-3m]
_cell_length_a [5.8937]
_cell_length_b [5.89... | 0.2216 |
MP-20 | mp-636978 | KCuCl3 | 2.065 | data_[K4Cu4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7578]
_cell_length_b [14.3721]
_cell_length_c [9.8310]
_... | 0.0935 |
MP-20 | mp-1111985 | K2InAgCl6 | 2.95 | data_[K8In4Ag4Cl24]
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
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4969]
_cell_length_b [10... | 0.1336 |
MP-20 | mp-973109 | NdYIr2 | 11.991 | data_[Nd4Y4Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Y 1.2200 1.8000 1.0400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9939]
_cell_length_b [6.9939]
_cell_length_c [6.9939]
_cel... | 0.5429 |
MP-20 | mp-24818 | LiBeH3 | 0.719 | data_[Li4Be4H12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6995]
_cell_length_b [6.1779]
_cell_length_c [6.5120]
_cell... | 0.0326 |
MP-20 | mp-24412 | K2NaAlH6 | 1.661 | data_[K8Na4Al4H24]
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
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.1268]
_cell_length_b [8.126... | 0.0752 |
MP-20 | mp-195 | HoPt3 | 17.914 | data_[Ho1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1122]
_cell_length_b [4.1122]
_cell_length_c [4.1122]
_cell_angle_alpha [90.0000]
_cell_... | 0.8111 |
MP-20 | mp-1226286 | CrCdInS4 | 4.453 | data_[Cr4Cd4In4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4781]
_cell_length_b [7.58... | 0.2016 |
MP-20 | mp-982380 | Li2Mg | 1.03 | data_[Li8Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.3417]
_cell_length_b [3.1002]
_cell_length_c [7.2903]
_cell_angle_alpha [90.0000]
_cell_an... | 0.0466 |
MP-20 | mp-3048 | U2SeN2 | 11.053 | data_[U2Se1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8408]
_cell_length_b [3.8408]
_cell_length_c [6.8561]
_cell_... | 0.5004 |
MP-20 | mp-1659 | ThRe2 | 16.781 | data_[Th4Re8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.4128]
_cell_length_b [5.4128]
_cell_length_c [9.4295]
_cell_angle_alpha [90.0000]
_ce... | 0.7598 |
MP-20 | mp-861931 | LiPt3 | 16.692 | data_[Li1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8910]
_cell_length_b [3.8910]
_cell_length_c [3.8910]
_cell_angle_alpha [90.0000]
_cell_... | 0.7557 |
MP-20 | mp-7609 | SbOF | 4.819 | data_[Sb4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9284]
_cell_length_b [4.1574]
_cell_length_c [5.8205]
_cell_a... | 0.2182 |
MP-20 | mp-1225576 | ErB4(IrRh)2 | 12.36 | data_[Er2B8Ir4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4_2mc]
_cell_length_a [5.3737]
_cell_length_b [5.3... | 0.5596 |
MP-20 | mp-1183824 | Ce3Th | 9.728 | data_[Ce6Th2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Th 1.3000 1.8000 1.0800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.8388]
_cell_length_b [4.8388]
_cell_length_c [9.5122]
_cell_angle_alpha [90.0000]
_cell... | 0.4404 |
MP-20 | mp-28760 | KRbS | 2.579 | data_[K4Rb4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3550]
_cell_length_b [5.0514]
_cell_length_c [9.5567]
_cell_a... | 0.1168 |
MP-20 | mp-1070844 | ThPt2 | 16.119 | data_[Th4Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2015]
_cell_length_b [4.2015]
_cell_length_c [14.5240]
_cell_angle_alpha [90.0000]
_cel... | 0.7298 |
MP-20 | mp-1180378 | Mg(BrO3)2 | 2.983 | data_[Mg2Br4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8696]
_cell_length_b [5.7146]
_cell_length_c [6.2697]
_cel... | 0.1351 |
MP-20 | mp-862620 | IrRu3 | 14.632 | data_[Ir2Ru6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.4793]
_cell_length_b [5.4793]
_cell_length_c [4.3249]
_cell_angle_alpha [90.0000]
_ce... | 0.6625 |
MP-20 | mp-980054 | YbPbAu2 | 13.974 | data_[Yb4Pb4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Pb 2.3300 1.8000 1.1225
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1660]
_cell_length_b [7.1660]
_cell_length_c [7.1660]
_c... | 0.6327 |
MP-20 | mp-1105469 | Mg2VB2Ir5 | 13.586 | data_[Mg4V2B4Ir10]
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
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [9.5136]
_cell_length_b [9.51... | 0.6151 |
MP-20 | mp-1186040 | Na | 0.997 | data_[Na8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [6.7420]
_cell_length_b [6.7420]
_cell_length_c [6.7420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... | 0.0451 |
MP-20 | mp-556209 | RbLiMoO4 | 3.037 | data_[Rb4Li4Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.9424]
_cell_length_b [5.8003... | 0.1375 |
MP-20 | mp-569480 | URe2 | 18.529 | data_[U8Re16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.8573]
_cell_length_b [9.0059]
_cell_length_c [8.2967]
_cell_angle_alpha [90.0000]
_cell_an... | 0.8389 |
MP-20 | mp-11456 | HfPt3 | 19.263 | data_[Hf4Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.7105]
_cell_length_b [5.7105]
_cell_length_c [9.3249]
_cell_angle_alpha [90.0000]
_c... | 0.8721 |
MP-20 | mp-1209828 | PW3 | 16.293 | data_[P8W24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [9.8835]
_cell_length_b [9.8835]
_cell_length_c [4.8619]
_cell_angle_alpha [90.0000]
_cell_ang... | 0.7377 |
MP-20 | mp-1080665 | ScPIr | 9.64 | data_[Sc3P3Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
P 2.1900 1.0000 0.5500
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.3635]
_cell_length_b [6.3635]
_cell_length_c [3.9513]
_cel... | 0.4365 |
MP-20 | mp-1105392 | Ce3Bi4Pt3 | 12.009 | data_[Ce12Bi16Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Bi 2.0200 1.6000 1.0350
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [10.0614]
_cell_length_b [10.0614]
_cell_length_c [10.06... | 0.5437 |
MP-20 | mp-977122 | Li5Mg | 0.802 | data_[Li10Mg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.9781]
_cell_length_b [3.1234]
_cell_length_c [15.7158]
_cell_angle_alpha [90.0000]
_cell... | 0.0363 |
MP-20 | mp-1184558 | Hf3Sn | 12.433 | data_[Hf3Sn1]
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
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.4373]
_cell_length_b [4.4373]
_cell_length_c [4.4373]
_cell_angle_alpha [90.0000]
_cell_... | 0.5629 |
MP-20 | mp-1516939 | BaNaHfBiO6 | 7.243 | data_[Ba4Na4Hf4Bi4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Hf 1.3000 1.5500 0.8500
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_lengt... | 0.3279 |
MP-20 | mp-1247234 | MgTiInS4 | 3.452 | data_[Mg4Ti4In4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3642]
_cell_length_b [7.62... | 0.1563 |
MP-20 | mp-23074 | BiOF | 9.038 | data_[Bi2O2F2]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7975]
_cell_length_b [3.7975]
_cell_length_c [6.2171]
_cell... | 0.4092 |
MP-20 | mp-973876 | PaBi3 | 12.139 | data_[Pa2Bi6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.6734]
_cell_length_b [6.6734]
_cell_length_c [6.0860]
_cell_angle_alpha [90.0000]
_ce... | 0.5496 |
MP-20 | mp-229 | ZrRh3 | 10.587 | data_[Zr1Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9734]
_cell_length_b [3.9734]
_cell_length_c [3.9734]
_cell_angle_alpha [90.0000]
_cell_... | 0.4793 |
MP-20 | mp-1101192 | V4CrFeO12 | 3.354 | data_[V8Cr2Fe2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.1923]
_cell_length_b [9.2649]... | 0.1519 |
MP-20 | mp-20487 | La3Ga | 6.731 | data_[La3Ga1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.9324]
_cell_length_b [4.9324]
_cell_length_c [4.9324]
_cell_angle_alpha [90.0000]
_cell_... | 0.3047 |
MP-20 | mp-557539 | MoF3 | 4.124 | data_[Mo6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.3888]
_cell_length_b [5.3888]
_cell_length_c [14.6908]
_cell_angle_alpha [90.0000]
_cell_a... | 0.1867 |
MP-20 | mp-1025422 | HoGe3 | 7.655 | data_[Ho4Ge12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0292]
_cell_length_b [20.9245]
_cell_length_c [3.9403]
_cell_angle_alpha [90.0000]
_cell... | 0.3466 |
MP-20 | mp-1217211 | U3SiPt5 | 16.389 | data_[U12Si4Pt20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [13.2217]
_cell_length_b [7.4811]
_cell_length_c [7.0377]
_c... | 0.742 |
MP-20 | mp-1188601 | TbB2Ru | 9.238 | data_[Tb4B8Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
B 2.0400 0.8500 0.4100
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9396]
_cell_length_b [5.3517]
_cell_length_c [6.3703]
_cell... | 0.4183 |
MP-20 | mp-998601 | KCaCl3 | 1.949 | data_[K2Ca2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.6457]
_cell_length_b [7.6486]
_cell_length_c [5.4065]
_cell_a... | 0.0882 |
MP-20 | mp-861978 | Hf2ReIr | 17.428 | data_[Hf8Re4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Re 1.9000 1.3500 0.7125
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5443]
_cell_length_b [6.5443]
_cell_length_c [6.5443]
_c... | 0.7891 |
MP-20 | mp-1188805 | Tb3Co11B4 | 9.045 | data_[Tb3Co11B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.0363]
_cell_length_b [5.0363]
_cell_length_c [9.7640]
_c... | 0.4095 |
MP-20 | mp-12700 | NbPt3 | 17.54 | data_[Nb4Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9375]
_cell_length_b [5.6202]
_cell_length_c [9.4149]
_cell_angle_alpha [90.0000]
_cel... | 0.7941 |
MP-20 | mp-21297 | LiSn4Ru | 7.586 | data_[Li4Sn16Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.7160]
_cell_length_b [6.7160]
_cell_length_c [11.3142]... | 0.3435 |
MP-20 | mp-11085 | YbCdAu | 11.301 | data_[Yb4Cd4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Cd 1.6900 1.5500 1.0900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2300]
_cell_length_b [4.4362]
_cell_length_c [8.8405]
_ce... | 0.5117 |
MP-20 | mp-2149 | NpIr2 | 19.722 | data_[Np8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.4805]
_cell_length_b [7.4805]
_cell_length_c [7.4805]
_cell_angle_alpha [90.0000]
_cell... | 0.8929 |
MP-20 | mp-1113728 | Rb2AgMoBr6 | 4.314 | data_[Rb8Ag4Mo4Br24]
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
Mo 2.1600 1.4500 0.7750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9562]
_cell_length_b [... | 0.1953 |
MP-20 | mp-996996 | CrAuO2 | 9.22 | data_[Cr3Au3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0744]
_cell_length_b [3.0744]
_cell_length_c [18.5455]
_cel... | 0.4174 |
MP-20 | mp-1018105 | Zr2Zn | 6.643 | data_[Zr4Zn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.3045]
_cell_length_b [3.3045]
_cell_length_c [11.3467]
_cell_angle_alpha [90.0000]
_cel... | 0.3008 |
MP-20 | mp-571249 | Tb | 8.232 | data_[Tb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5761]
_cell_length_b [3.5761]
_cell_length_c [17.3671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_a... | 0.3727 |
MP-20 | mp-1105896 | La5Pb3 | 7.707 | data_[La10Pb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [9.6694]
_cell_length_b [9.6694]
_cell_length_c [7.0045]
_cell_angle_alpha [90.0000]
_c... | 0.3489 |
MP-20 | mp-1038779 | MgAl | 2.199 | data_[Mg3Al3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.9894]
_cell_length_b [2.9894]
_cell_length_c [15.0141]
_cell_angle_alpha [90.0000]
_cell_... | 0.0996 |
MP-20 | mp-2400 | NaS | 2.015 | data_[Na4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.5143]
_cell_length_b [4.5143]
_cell_length_c [10.2841]
_cell_angle_alpha [90.0000]
_cel... | 0.0912 |
MP-20 | mp-30850 | TaPt3 | 19.91 | data_[Ta2Pt6]
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
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.6142]
_cell_length_b [5.6138]
_cell_length_c [4.9341]
_cell_angle_alpha [90.0000]
_cell_a... | 0.9014 |
MP-20 | mp-1216915 | UGeAu | 13.475 | data_[U4Ge4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ge 2.0100 1.2500 0.7700
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5073]
_cell_length_b [4.4797]
_cell_length_c [6.8209]
_cel... | 0.6101 |
MP-20 | mp-977387 | TbAgHg2 | 12.26 | data_[Tb4Ag4Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1262]
_cell_length_b [7.1262]
_cell_length_c [7.1262]
_c... | 0.5551 |
MP-20 | mp-1113049 | Cs2KGdCl6 | 3.022 | data_[Cs8K4Gd4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.4041]
_cell_length_b [11... | 0.1368 |
MP-20 | mp-4549 | SrSiN2 | 4.222 | data_[Sr4Si4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9888]
_cell_length_b [7.3781]
_cell_length_c [5.5467]
_ce... | 0.1912 |
MP-20 | mvc-6615 | BiO2 | 8.384 | data_[Bi8O16]
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 [Imma]
_cell_length_a [7.1182]
_cell_length_b [7.3434]
_cell_length_c [7.3046]
_cell_angle_alpha [90.0000]
_cell_an... | 0.3796 |
MP-20 | mp-11597 | NdBPt3 | 14.694 | data_[Nd1B1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.0502]
_cell_length_b [4.0502]
_cell_length_c [5.1001]
_cell... | 0.6653 |
MP-20 | mp-1176413 | MnWO4 | 5.979 | data_[Mn2W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.8823]
_cell_length_b [3.8823]
_cell_length_c [11.1581]
_cell... | 0.2707 |
MP-20 | mp-1183708 | CrSnRh2 | 9.961 | data_[Cr4Sn4Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Sn 1.9600 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3085]
_cell_length_b [6.3085]
_cell_length_c [6.3085]
_c... | 0.451 |
MP-20 | mp-768225 | Cu2NiO4 | 5.936 | data_[Cu8Ni4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.3232]
_cell_length_b [5.3232]
_cell_length_c [9.8642]
_c... | 0.2688 |
MP-20 | mp-1095100 | U2SnIr2 | 15.566 | data_[U4Sn2Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Sn 1.9600 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.6928]
_cell_length_b [7.6928]
_cell_length_c [3.5303]
_ce... | 0.7048 |
MP-20 | mp-568195 | U6Mn | 18.115 | data_[U24Mn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Mn 1.5500 1.4000 0.8775
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [10.1285]
_cell_length_b [10.1285]
_cell_length_c [5.3009]
_cell_angle_alpha [90.0000]
_cel... | 0.8202 |
MP-20 | mp-1077270 | GdB2Ir3 | 15.185 | data_[Gd1B2Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.5031]
_cell_length_b [5.5031]
_cell_length_c [3.1502]
_ce... | 0.6875 |
MP-20 | mp-34326 | Li6Br3N | 2.562 | data_[Li12Br6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.3871]
_cell_length_b [8.0833]
_cell_length_c [6.8169]
_cel... | 0.116 |
MP-20 | mp-1229064 | AgSbPbS3 | 6.283 | data_[Ag2Sb2Pb2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.0371]
_cell_length_b [5.738... | 0.2845 |
MP-20 | mp-505780 | Ge7Ir3 | 10.585 | data_[Ge28Ir12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.7978]
_cell_length_b [8.7978]
_cell_length_c [8.7978]
_cell_angle_alpha [90.0000]
_cel... | 0.4792 |
MP-20 | mp-1025685 | Te4Mo3Se2 | 4.736 | data_[Te4Mo3Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.4787]
_cell_length_b [3.4787]
_cell_length_c [31.9872]
_... | 0.2144 |
MP-20 | mp-636821 | U6Ni | 18.231 | data_[U24Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [10.2951]
_cell_length_b [10.2951]
_cell_length_c [5.1110]
_cell_angle_alpha [90.0000]
_cel... | 0.8254 |
MP-20 | mp-997617 | BOs | 15.959 | data_[B1Os1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [2.8964]
_cell_length_b [2.8964]
_cell_length_c [2.8794]
_cell_angle_alpha [90.0000]
_cell_an... | 0.7226 |
MP-20 | mp-632291 | H2 | 0.142 | data_[H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.3809]
_cell_length_b [3.3809]
_cell_length_c [4.1205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_... | 0.0064 |
MP-20 | mp-1006399 | CeZnIn | 7.282 | data_[Ce2Zn2In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.7831]
_cell_length_b [4.7831]
_cell_length_c [7.3741]... | 0.3297 |
MP-20 | mp-2880 | LuB2Os3 | 15.929 | data_[Lu1B2Os3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
B 2.0400 0.8500 0.4100
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.5197]
_cell_length_b [5.5197]
_cell_length_c [3.0314]
_ce... | 0.7212 |
MP-20 | mp-1228810 | AsIrSe | 10.535 | data_[As4Ir4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Ir 2.2000 1.3500 0.7650
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.0204]
_cell_length_b [6.0204]
_cell_length_c [6.0204]
_c... | 0.477 |
MP-20 | mp-11286 | CaHg | 7.215 | data_[Ca1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8119]
_cell_length_b [3.8119]
_cell_length_c [3.8119]
_cell_angle_alpha [90.0000]
_cell_... | 0.3267 |
MP-20 | mp-31301 | LiSn4Au3 | 9.313 | data_[Li2Sn8Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.5920]
_cell_length_b [4.5920]
_cell_length_c [20.9485]
... | 0.4217 |
MP-20 | mp-973147 | Mg5Sc | 1.979 | data_[Mg10Sc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.9410]
_cell_length_b [3.1968]
_cell_length_c [7.5770]
_cell_angle_alpha [90.0000]
_cell_a... | 0.0896 |
MP-20 | mp-861985 | Er2IrRh | 13.307 | data_[Er8Ir4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7990]
_cell_length_b [6.7990]
_cell_length_c [6.7990]
_c... | 0.6025 |
MP-20 | mp-9582 | Yb(ZnP)2 | 6.374 | data_[Yb1Zn2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0336]
_cell_length_b [4.0336]
_cell_length_c [6.7638]
_cel... | 0.2886 |
MP-20 | mp-753131 | Li3Ti4O8 | 3.984 | data_[Li6Ti8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2195]
_cell_length_b [5.8070]
_cell_length_c [5.7995]
_ce... | 0.1804 |
MP-20 | mp-568656 | SiC | 3.172 | data_[Si10C10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.0947]
_cell_length_b [3.0947]
_cell_length_c [25.3091]
_cell_angle_alpha [90.0000]
_cell_... | 0.1436 |
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