Reduced Formula stringlengths 3 14 | CIF stringlengths 837 1.36k | Material ID stringlengths 6 10 | SLME stringlengths 3 6 | norm_SLME stringlengths 3 6 |
|---|---|---|---|---|
Mn2P12W | data_[Mn8P48W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.9615]
_cell_length_b [5.7092]
_cell_length_c [10.5468]
_cel... | mp-1193594 | 12.061 | 0.3682 |
Li2O2 | data_[Li4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1026]
_cell_length_b [3.1026]
_cell_length_c [7.5699]
_cell_angle_alpha [90.0000]
_cell... | mp-841 | 0.0 | 0.0 |
TlI | data_[Tl1I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2382]
_cell_length_b [4.2382]
_cell_length_c [4.2382]
_cell_angle_alpha [90.0000]
_cell_an... | mp-23197 | 0.596 | 0.0182 |
K2Sn(AuS2)2 | data_[K4Sn2Au4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5074]
_cell_length_b [8.4675]
... | mp-557121 | 5.017 | 0.1532 |
Rb2SnO2 | data_[Rb8Sn4O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.7771]
_cell_length_b [7.5125]
_cell_length_c [11.2532... | mp-27931 | 3.726 | 0.1137 |
BaTeS3 | data_[Ba4Te4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5650]
_cell_length_b [6.9861]
_cell_length_c [11.0757]
_ce... | mp-27499 | 4.895 | 0.1494 |
Fe3H4(OF4)2 | data_[Fe6H8O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
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 [7.7396]
_cell_length_b [7.6207]
... | mp-696951 | 11.548 | 0.3525 |
Sr4Al6TeO12 | data_[Sr8Al12Te2O24]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [9.4697]
_cell_length_b [9.... | mp-9392 | 0.214 | 0.0065 |
Mn2In2O7 | data_[Mn16In16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.7293]
_cell_length_b [9.7293]
_cell_length_c [9.7293]
_... | mp-505751 | 6.051 | 0.1847 |
SnTe | data_[Sn4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3716]
_cell_length_b [6.3716]
_cell_length_c [6.3716]
_cell_angle_alpha [90.0000]
_cell_... | mp-1883 | 2.588 | 0.079 |
Li2VSiO5 | data_[Li4V2Si2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [6.4250]
_cell_length_b [6.42... | mp-18860 | 0.009 | 0.0003 |
NaVPO5 | data_[Na4V4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4492]
_cell_length_b [6.4878]
... | mp-760911 | 3.779 | 0.1154 |
InSe | data_[In4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.0473]
_cell_length_b [4.0473]
_cell_length_c [18.0521]
_cell_angle_alpha [90.0000]
_cell... | mp-1079260 | 24.879 | 0.7595 |
CsBr2F | data_[Cs1Br2F1]
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 [P4/mmm]
_cell_length_a [4.2784]
_cell_length_b [4.2784]
_cell_length_c [7.2995]
_ce... | mp-28650 | 1.532 | 0.0468 |
PPdSe | data_[P8Pd8Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [14.1978]
_cell_length_b [5.8423]
_cell_length_c [5.8783]
_cel... | mp-3123 | 20.598 | 0.6288 |
Tl2SnHgTe4 | data_[Tl4Sn2Hg2Te8]
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
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.6719]
_cell_length_b [8.... | mp-570051 | 12.4 | 0.3785 |
Na2Te4MoO12 | data_[Na8Te16Mo4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.5316]
_cell_length_b [5.... | mp-541918 | 0.666 | 0.0203 |
Fe(SiP)4 | data_[Fe1Si4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8685]
_cell_length_b [5.5377]
_cell_length_c [6.0547]
_cell_a... | mp-9198 | 19.199 | 0.5861 |
NbSbO4 | data_[Nb4Sb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.6081]
_cell_length_b [11.9131]
_cell_length_c [5.0163]
_ce... | mp-3612 | 0.707 | 0.0216 |
HS8N | data_[H4S32N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [13.7620]
_cell_length_b [8.5180]
_cell_length_c [9.1282]
_cell... | mp-29491 | 0.667 | 0.0204 |
CrCuS2 | data_[Cr3Cu3S6]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.5122]
_cell_length_b [3.5122]
_cell_length_c [18.3286]
_cell... | mp-5862 | 20.159 | 0.6154 |
CsCrClO3 | data_[Cs4Cr4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2220]
_cell_length_b [6.1... | mp-560270 | 0.0 | 0.0 |
NbBiO4 | data_[Nb4Bi4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5434]
_cell_length_b [7.6884]
_cell_length_c [7.9368]
_cell... | mp-555100 | 0.467 | 0.0143 |
NiF3 | data_[Ni6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.7532]
_cell_length_b [4.7532]
_cell_length_c [12.9652]
_cell_angle_alpha [90.0000]
_cell_an... | mp-614777 | 9.382 | 0.2864 |
TlV2AgO6 | data_[Tl4V8Ag4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
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 [11.0307]
_cell_length_b [10.47... | mp-18853 | 2.119 | 0.0647 |
CoH12(BrO3)2 | data_[Co2H24Br4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
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 [11.0685]
_cell_length_b [7.22... | mp-510271 | 2.507 | 0.0765 |
HgCl | data_[Hg4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.5291]
_cell_length_b [4.5291]
_cell_length_c [11.0438]
_cell_angle_alpha [90.0000]
_cel... | mp-22897 | 0.0 | 0.0 |
Mn2V2O7 | data_[Mn4V4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3721]
_cell_length_b [8.7218]
_cell_length_c [5.0088]
_cell_... | mp-19142 | 27.271 | 0.8325 |
Rb2CuCl3 | data_[Rb8Cu4Cl12]
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 [Pnma]
_cell_length_a [12.5522]
_cell_length_b [4.2011]
_cell_length_c [12.9883]
... | mp-640053 | 3.37 | 0.1029 |
Ag2Te(H2O3)2 | data_[Ag16Te8H32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [6.5358]
_cell_length_b [18.7... | mp-1193238 | 7.863 | 0.24 |
Na2S5 | data_[Na8S20]
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 [Pnma]
_cell_length_a [7.6474]
_cell_length_b [14.5105]
_cell_length_c [5.7907]
_cell_angle_alpha [90.0000]
_cell_a... | mp-28127 | 5.674 | 0.1732 |
CsZn4P3 | data_[Cs1Zn4P3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0544]
_cell_length_b [4.0544]
_cell_length_c [10.4325]
_c... | mp-1101093 | 11.237 | 0.343 |
CuH6(NCl)2 | data_[Cu4H24N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.6411]
_cell_length_b [10.506... | mp-862687 | 4.088 | 0.1248 |
Ag2HgSI2 | data_[Ag8Hg4S4I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [14.1237]
_cell_length_b [7.68... | mp-556866 | 15.042 | 0.4592 |
RbCrCl3 | data_[Rb8Cr8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.4690]
_cell_length_b [7.1441]
_cell_length_c [12.8220]
_c... | mp-568864 | 19.129 | 0.5839 |
TlH(CO2)2 | data_[Tl4H4C8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4496]
_cell_length_b [6.640... | mp-1195442 | 0.0 | 0.0 |
Ba4Li2(CdAs2)3 | data_[Ba16Li8Cd12As24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6643]
_cell_length_b [... | mp-1192557 | 26.455 | 0.8076 |
CoO | data_[Co4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [4.5031]
_cell_length_b [4.5031]
_cell_length_c [4.5031]
_cell_angle_alpha [90.0000]
_cell_an... | mp-22408 | 23.761 | 0.7253 |
KGaI4 | data_[K4Ga4I16]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3204]
_cell_length_b [8.0376]
_cell_length_c [16.2976]
_ce... | mp-29402 | 0.628 | 0.0192 |
Ca3N2 | data_[Ca18N12]
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 [R-3c]
_cell_length_a [6.1783]
_cell_length_b [6.1783]
_cell_length_c [16.5700]
_cell_angle_alpha [90.0000]
_cell_... | mp-1047 | 21.096 | 0.644 |
ReCl3 | data_[Re18Cl54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.2920]
_cell_length_b [10.2920]
_cell_length_c [21.6221]
_cell_angle_alpha [90.0000]
_c... | mp-23174 | 30.203 | 0.922 |
Na4IrO4 | data_[Na8Ir2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [7.0816]
_cell_length_b [7.0816]
_cell_length_c [4.6976]
_cell... | mp-28698 | 0.568 | 0.0173 |
Ba2SnS4 | data_[Ba8Sn4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5868]
_cell_length_b [8.6502]
_cell_length_c [12.1266]
_... | mp-541832 | 5.112 | 0.1561 |
PbS | data_[Pb4S4]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5620]
_cell_length_b [4.2727]
_cell_length_c [6.0771]
_cell_angle_alpha [90.0000]
_cell_ang... | mp-1091375 | 27.946 | 0.8531 |
Nb2Zn4O9 | data_[Nb4Zn8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [5.2604]
_cell_length_b [5.2604]
_cell_length_c [14.3824]
_c... | mp-17808 | 0.463 | 0.0141 |
AlTeI7 | data_[Al2Te2I14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.4703]
_cell_length_b [7.3125]
_cell_length_c [16.4459]
_cell... | mp-29407 | 8.999 | 0.2747 |
AuCl3 | data_[Au4Cl12]
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 [P2_1/c]
_cell_length_a [6.6250]
_cell_length_b [11.0732]
_cell_length_c [6.6718]
_cell_angle_alpha [90.0000]
_ce... | mp-27647 | 9.745 | 0.2975 |
K2ReBr6 | data_[K8Re4Br24]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4376]
_cell_length_b [10.4376]
_cell_length_c [10.4376]
... | mp-23021 | 0.811 | 0.0248 |
Ba3TaAs3O | data_[Ba12Ta4As12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8076]
_cell_length_b [11.... | mp-18090 | 27.216 | 0.8308 |
RbFe(MoO4)2 | data_[Rb1Fe1Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.7186]
_cell_length_b [5.7186... | mp-563010 | 0.139 | 0.0042 |
Rb7Au5O2 | data_[Rb14Au10O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.6909]
_cell_length_b [9.3497]
_cell_length_c [16.5391]
_c... | mp-510076 | 15.159 | 0.4628 |
KZrCuSe3 | data_[K4Zr4Cu4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9073]
_cell_length_b [14.9... | mp-9318 | 27.735 | 0.8467 |
LiBiO2 | data_[Li2Bi2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.4428]
_cell_length_b [3.4428]
_cell_length_c [9.2890]
_ce... | mp-1205315 | 26.32 | 0.8035 |
Mg(B6C)2 | data_[Mg4B48C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.6043]
_cell_length_b [9.8069]
_cell_length_c [7.9181]
_cell_... | mp-568803 | 2.306 | 0.0704 |
FeAs2 | data_[Fe2As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.2461]
_cell_length_b [5.9602]
_cell_length_c [2.8739]
_cell_angle_alpha [90.0000]
_cell_a... | mp-2008 | 22.761 | 0.6948 |
Li2ZrN2 | data_[Li2Zr1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.2783]
_cell_length_b [3.2783]
_cell_length_c [5.4338]
_cel... | mp-3216 | 1.59 | 0.0485 |
MnVCuO4 | data_[Mn4V4Cu4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.9245]
_cell_length_b [8.8752... | mp-510459 | 25.252 | 0.7709 |
Rb2TiCl6 | data_[Rb8Ti4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.9929]
_cell_length_b [9.9929]
_cell_length_c [9.9929]
_... | mp-27827 | 1.324 | 0.0404 |
Cs4BiSbCl12 | data_[Cs16Bi4Sb4Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [10.8443]
_cell_length... | mp-23583 | 22.524 | 0.6876 |
BCl(OF2)2 | data_[B4Cl4O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.5303]
_cell_length_b [8.8398]
_c... | mp-557856 | 0.293 | 0.0089 |
AsAuO4 | data_[As4Au4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.0477]
_cell_length_b [5.8503]
_cell_length_c [7.8534]
_cel... | mp-1095378 | 1.123 | 0.0343 |
V2O3 | data_[V12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.9735]
_cell_length_b [4.9735]
_cell_length_c [14.0036]
_cell_angle_alpha [90.0000]
_cell_an... | mp-18937 | 3.568 | 0.1089 |
MnMoO4 | data_[Mn2Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2/c]
_cell_length_a [4.7490]
_cell_length_b [5.7295]
_cell_length_c [4.9515]
_cell... | mp-19455 | 17.199 | 0.525 |
CrBrO | data_[Cr2Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.3527]
_cell_length_b [3.9488]
_cell_length_c [8.8693]
_cell... | mp-27842 | 0.0 | 0.0 |
Zn(GaS2)2 | data_[Zn1Ga2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [5.1945]
_cell_length_b [5.1945]
_cell_length_c [5.3687]
_cel... | mp-1078049 | 4.119 | 0.1257 |
KNiIO6 | data_[K1Ni1I1O6]
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
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [5.0211]
_cell_length_b [5.0211]
_... | mp-550959 | 5.171 | 0.1579 |
K3GeS3 | data_[K12Ge4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.7099]
_cell_length_b [12.4111]
_cell_length_c [8.1987]
_cel... | mp-14434 | 2.474 | 0.0755 |
CsAg2BiS3 | data_[Cs4Ag8Bi4S12]
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
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.6126]
_cell_length_b [8... | mp-1193928 | 18.938 | 0.5781 |
SrP3 | data_[Sr8P24]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5356]
_cell_length_b [7.4370]
_cell_length_c [8.6165]
_cell_angle_alpha [90.0000]
_cell_a... | mp-569867 | 22.584 | 0.6894 |
Ba2SiSe4 | data_[Ba4Si2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.9701]
_cell_length_b [7.1129]
_cell_length_c [9.3002]
_... | mp-14447 | 2.444 | 0.0746 |
KBaPSe4 | data_[K4Ba4P4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7145]
_cell_length_b [7.120... | mp-18156 | 13.171 | 0.4021 |
Sr2TaCrO6 | data_[Sr8Ta4Cr4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.9935]
_cell_length_b [7.9... | mp-31624 | 0.0 | 0.0 |
Cs2VAgS4 | data_[Cs16V8Ag8S32]
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
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.8759]
_cell_length_b [14.40... | mp-8684 | 17.22 | 0.5257 |
Nb(SeCl)2 | data_[Nb2Se4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4120]
_cell_length_b [6.5866]
_cell_length_c [7.6327]
_cel... | mp-27361 | 19.233 | 0.5871 |
Rb2Sb4S7 | data_[Rb4Sb8S14]
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 [P2_1/c]
_cell_length_a [7.1660]
_cell_length_b [12.4043]
_cell_length_c [10.8432]
... | mp-4818 | 22.998 | 0.7021 |
Hf2Ag3F14 | data_[Hf4Ag6F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3056]
_cell_length_b [6.7106]
_cell_length_c [9.0473]
_cel... | mp-28550 | 28.011 | 0.8551 |
AgTeO3 | data_[Ag8Te8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0246]
_cell_length_b [11.8267]
_cell_length_c [9.2212]
_... | mp-558637 | 4.85 | 0.1481 |
BaHfN2 | data_[Ba2Hf2N4]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1324]
_cell_length_b [4.1324]
_cell_length_c [8.4276]
_ce... | mp-10322 | 16.26 | 0.4964 |
Re(SeCl6)2 | data_[Re8Se16Cl96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [12.0789]
_cell_length_b [12.9722]
_cell_length_c [21.8943... | mp-652695 | 4.912 | 0.1499 |
Tl2PdCl4 | data_[Tl2Pd1Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [7.1667]
_cell_length_b [7.1667]
_cell_length_c [4.2066]
_... | mp-29889 | 1.055 | 0.0322 |
Cd(GaS2)2 | data_[Cd2Ga4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.5912]
_cell_length_b [5.5912]
_cell_length_c [10.2329]
_cell... | mp-4452 | 2.858 | 0.0872 |
Rb3AuO | data_[Rb3Au1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.5093]
_cell_length_b [5.5093]
_cell_length_c [5.5093]
_cel... | mp-4405 | 29.105 | 0.8885 |
Zr6CI12 | data_[Zr18C3I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.8204]
_cell_length_b [14.8204]
_cell_length_c [10.3163]
_ce... | mp-28345 | 14.909 | 0.4551 |
MnO | data_[Mn4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.4478]
_cell_length_b [4.4478]
_cell_length_c [4.4478]
_cell_angle_alpha [90.0000]
_cell_an... | mp-19006 | 0.071 | 0.0022 |
LiMnAsO4 | data_[Li4Mn4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9159]
_cell_length_b [6.2... | mp-20052 | 1.409 | 0.043 |
BiTeNO6 | data_[Bi4Te4N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
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 [8.1924]
_cell_length_b [9.04... | mp-1195032 | 0.0 | 0.0 |
As2S2F3 | data_[As16S16F24]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.1582]
_cell_length_b [20.2003]
_cell_length_c [9.9625]
_ce... | mp-27717 | 0.772 | 0.0236 |
InSn2I5 | data_[In4Sn8I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.9220]
_cell_length_b [8.9220]
_cell_length_c [15.6535]
_... | mp-23417 | 13.819 | 0.4219 |
PRuS | data_[P4Ru4S4]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7440]
_cell_length_b [5.7721]
_cell_length_c [5.8111]
_cell... | mp-1095584 | 18.182 | 0.555 |
CaTiO3 | data_[Ca4Ti4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4628]
_cell_length_b [7.6364]
_cell_length_c [5.3720]
_cel... | mp-4019 | 0.73 | 0.0223 |
Te6IrCl3 | data_[Te36Ir6Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Ir 2.2000 1.3500 0.7650
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [14.6648]
_cell_length_b [14.6648]
_cell_length_c [9.8071]... | mp-1105647 | 20.377 | 0.622 |
TiAg2O3 | data_[Ti8Ag16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2973]
_cell_length_b [7.9362]
_cell_length_c [5.0514]
_c... | mp-29160 | 8.078 | 0.2466 |
N2O5 | data_[N4O10]
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 [P6_3/mmc]
_cell_length_a [5.3729]
_cell_length_b [5.3729]
_cell_length_c [6.5159]
_cell_angle_alpha [90.0000]
_cell_... | mp-504769 | 4.801 | 0.1466 |
Li2CuSb | data_[Li8Cu4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2919]
_cell_length_b [6.2919]
_cell_length_c [6.2919]
_c... | mp-15988 | 19.079 | 0.5824 |
LiYS2 | data_[Li3Y3S6]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9069]
_cell_length_b [3.9069]
_cell_length_c [18.4045]
_cell_... | mp-15788 | 0.079 | 0.0024 |
Rb2GeSe3 | data_[Rb8Ge4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9898]
_cell_length_b [7.2048]
_cell_length_c [10.0705]
... | mp-9794 | 8.336 | 0.2545 |
Ba(YS2)2 | data_[Ba4Y8S16]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3021]
_cell_length_b [4.0520]
_cell_length_c [14.5631]
_cel... | mp-29036 | 4.65 | 0.142 |
Ca3Ti2O7 | data_[Ca12Ti8O28]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [19.4429]
_cell_length_b [5.4158]
_cell_length_c [5.4565]
... | mp-4163 | 0.009 | 0.0003 |
Rb2B2Se7 | data_[Rb8B8Se28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.0978]
_cell_length_b [7.3691]
_cell_length_c [12.7481]
_c... | mp-16184 | 5.704 | 0.1741 |
AlICl6 | data_[Al2I2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.1740]
_cell_length_b [11.2005]
_cell_length_c [7.1629]
_ce... | mp-27935 | 0.877 | 0.0268 |
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