Material ID stringlengths 6 10 | Reduced Formula stringlengths 1 15 | CIF stringlengths 808 1.48k | SLME stringlengths 3 6 | norm_SLME stringlengths 3 6 |
|---|---|---|---|---|
mp-1106089 | Ba2InGaO5 | data_[Ba8In4Ga4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [15.7858]
_cell_length_b [6.2... | 2.121 | 0.0639 |
mp-23444 | AsCl2F3 | data_[As4Cl8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [8.6519]
_cell_length_b [8.6519]
_cell_length_c [6.2106]
_cel... | 0.0 | 0.0 |
mp-10809 | AgSnF6 | data_[Ag1Sn1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1172]
_cell_length_b [5.1787]
_cell_length_c [5.6325]
_cell_... | 3.881 | 0.1169 |
mp-638686 | AgNO3 | data_[Ag8N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.9021]
_cell_length_b [7.2029]
_cell_length_c [10.0138]
_cell... | 0.046 | 0.0014 |
mp-540872 | AgSbO3 | data_[Ag16Sb16O48]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.2814]
_cell_length_b [10.2814]
_cell_length_c [10.2814... | 6.019 | 0.1813 |
mp-30126 | Ba(BS2)2 | data_[Ba4B8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.7632]
_cell_length_b [15.8458]
_cell_length_c [6.0647]
_cell_a... | 0.185 | 0.0056 |
mp-3359 | Ba2SnO4 | data_[Ba4Sn2O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1718]
_cell_length_b [4.1718]
_cell_length_c [13.3974]
_c... | 0.0 | 0.0 |
mp-540912 | As3Ir | data_[As24Ir8]
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
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [8.5186]
_cell_length_b [8.5186]
_cell_length_c [8.5186]
_cell_angle_alpha [90.0000]
_cell_... | 22.187 | 0.6684 |
mp-560717 | Ag2CO3 | data_[Ag12C6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [9.2818]
_cell_length_b [9.2818]
_cell_length_c [6.0789]
_cell... | 6.668 | 0.2009 |
mp-558894 | Ba4Ti2PtO10 | data_[Ba16Ti8Pt4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.8495]
_cell_length_b [13.... | 0.771 | 0.0232 |
mp-560745 | AuN5O14 | data_[Au2N10O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
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 [7.6696]
_cell_length_b [8.0544]
_cell_length_c [9.2893]
_ce... | 1.994 | 0.0601 |
mp-1190325 | 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... | 2.29 | 0.069 |
mp-1190454 | BaHgAs2O7 | data_[Ba2Hg2As4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9470]
_cell_length_b [7.626... | 1.463 | 0.0441 |
mp-31627 | Ba2NbCrO6 | data_[Ba8Nb4Cr4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.7818]
_cell_length_b [... | 2.697 | 0.0813 |
mp-29812 | Ba2CoCl6 | data_[Ba8Co4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2334]
_cell_length_b [8.1898]
_cell_length_c [15.8615]... | 0.113 | 0.0034 |
mp-17470 | Ba3(SnAs2)2 | data_[Ba12Sn8As16]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1619]
_cell_length_b [20.0704]
_cell_length_c [8.0193... | 30.034 | 0.9049 |
mp-707138 | Ag2PHO4 | data_[Ag6P3H3O12]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_112]
_cell_length_a [6.2826]
_cell_length_b [6.2826... | 1.177 | 0.0355 |
mp-11659 | BaTi(BO3)2 | data_[Ba3Ti3B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0743]
_cell_length_b [5.0743]... | 0.011 | 0.0003 |
mp-1191267 | AgClO4 | data_[Ag4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9302]
_cell_length_b [5.7219]
_cell_length_c [7.3709]
_cel... | 0.0 | 0.0 |
mp-31268 | AlBiBr6 | data_[Al2Bi2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8648]
_cell_length_b [7.8767]
_cell_length_c [9.8098]
_ce... | 0.891 | 0.0268 |
mp-9745 | Ba3NaRuO6 | data_[Ba18Na6Ru6O36]
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
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.2564]
_cell_length_b [10... | 1.261 | 0.038 |
mp-1103510 | Al2HgSe4 | data_[Al16Hg8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.8535]
_cell_length_b [10.8535]
_cell_length_c [10.853... | 28.051 | 0.8451 |
mp-4009 | BaPdS2 | data_[Ba4Pd4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.8342]
_cell_length_b [10.7954]
_cell_length_c [5.6590]
_cel... | 13.533 | 0.4077 |
mp-7251 | Ba2YNbO6 | data_[Ba8Y4Nb4O24]
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
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5648]
_cell_length_b [8.564... | 0.0 | 0.0 |
mp-1191037 | AgAs(SeF2)3 | data_[Ag4As4Se12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4875]
_cell_length_b [16.... | 5.58 | 0.1681 |
mp-27365 | BaBiSe3 | data_[Ba8Bi8Se24]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.4792]
_cell_length_b [16.3764]
_cell_length_c [17.... | 28.256 | 0.8513 |
mp-1078693 | BaCdSbF | data_[Ba2Cd2Sb2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.6326]
_cell_length_b [4.6... | 0.0 | 0.0 |
mp-10089 | Ba5Sb4 | data_[Ba20Sb16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [18.0212]
_cell_length_b [9.1439]
_cell_length_c [9.1884]
_cell_angle_alpha [90.0000]
_cel... | 16.247 | 0.4895 |
mp-13740 | AgAsS2 | data_[Ag18As18S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.9806]
_cell_length_b [13.9806]
_cell_length_c [9.7890]
_... | 12.239 | 0.3687 |
mp-23426 | Al4Bi2O9 | data_[Al8Bi4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.7044]
_cell_length_b [8.1349]
_cell_length_c [5.6921]
_cel... | 0.02 | 0.0006 |
mp-561350 | AlBiSCl4 | data_[Al8Bi8S8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [12.1280]
_cell_length_b [12.1... | 0.394 | 0.0119 |
mp-6647 | BaYAgSe3 | data_[Ba4Y4Ag4Se12]
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
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2969]
_cell_length_b [14.3... | 11.015 | 0.3319 |
mp-11794 | AlAgO2 | data_[Al4Ag4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.4765]
_cell_length_b [7.0326]
_cell_length_c [5.4863]
_ce... | 5.823 | 0.1754 |
mp-570079 | Al5C3N | data_[Al10C6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.3087]
_cell_length_b [3.3087]
_cell_length_c [21.8276]
_ce... | 5.727 | 0.1725 |
mp-510724 | As3Pb5ClO9 | data_[As6Pb10Cl2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.5967]
_cell_length_b [... | 0.297 | 0.0089 |
mp-552567 | Ba2NiMoO6 | data_[Ba8Ni4Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.1844]
_cell_length_b [8.1... | 0.549 | 0.0165 |
mp-19188 | Ba3Mn2O8 | data_[Ba9Mn6O24]
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 0.8775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7301]
_cell_length_b [5.7301]
_cell_length_c [21.5875]
_ce... | 2.493 | 0.0751 |
mp-559352 | Ba4Na(BiO4)3 | data_[Ba8Na2Bi6O24]
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
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.6993]
_cell_length_b [8.6... | 9.861 | 0.2971 |
mp-7907 | Al2ZnSe4 | data_[Al4Zn2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.5659]
_cell_length_b [5.5659]
_cell_length_c [10.9134]
_ce... | 3.49 | 0.1051 |
mp-4431 | Ag3AsS3 | data_[Ag18As6S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [10.6969]
_cell_length_b [10.6969]
_cell_length_c [9.1825]
_c... | 8.888 | 0.2678 |
mp-22993 | AgClO4 | data_[Ag2Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [4.9226]
_cell_length_b [4.9226]
_cell_length_c [6.7176]
_cel... | 0.0 | 0.0 |
mp-610430 | BiBr3 | data_[Bi4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2907]
_cell_length_b [10.2443]
_cell_length_c [8.2683]
_cell_angle_alpha [90.0000]
_ce... | 1.987 | 0.0599 |
mp-17954 | BaCu2SnS4 | data_[Ba3Cu6Sn3S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [P3_121]
_cell_length_a [6.4365]
_cell_length_b [6.... | 29.385 | 0.8853 |
mp-17380 | Ba2Ca(PdO2)3 | data_[Ba16Ca8Pd24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [8.8996]
_cell_length_b [11... | 2.993 | 0.0902 |
mp-1193099 | 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... | 9.863 | 0.2971 |
mp-18090 | 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.... | 27.216 | 0.82 |
mp-1189572 | As2S3 | data_[As8S12]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8143]
_cell_length_b [8.9569]
_cell_length_c [10.5972]
_cell_angle_alpha [78.7638]
_cell_an... | 3.502 | 0.1055 |
mp-555269 | Ag3SbS3 | data_[Ag12Sb4S12]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9036]
_cell_length_b [15.9673]
_cell_length_c [6.2709]
... | 14.961 | 0.4507 |
mp-19096 | Ba2VO4 | data_[Ba8V4O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1656]
_cell_length_b [7.7387]
_cell_length_c [11.6600]
_ce... | 6.544 | 0.1972 |
mp-6977 | Be3N2 | data_[Be6N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.8417]
_cell_length_b [2.8417]
_cell_length_c [9.7468]
_cell_angle_alpha [90.0000]
_cell... | 0.0 | 0.0 |
mp-17252 | BaCu2GeSe4 | data_[Ba3Cu6Ge3Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [6.5972]
_cell_length_b [... | 29.155 | 0.8784 |
mp-1191234 | BaAl4Se7 | data_[Ba2Al8Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.6853]
_cell_length_b [6.5792]
_cell_length_c [14.8156]
_ce... | 1.611 | 0.0485 |
mp-1183302 | Ba(GaAs)2 | data_[Ba4Ga8As8]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5902]
_cell_length_b [9.9394]
_cell_length_c [7.7410]
_... | 26.154 | 0.788 |
mp-1288 | AgO | data_[Ag16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [6.9535]
_cell_length_b [6.9535]
_cell_length_c [9.4008]
_cell_angle_alpha [90.0000]
_cell... | 24.678 | 0.7435 |
mp-23262 | Bi2O3 | data_[Bi8O12]
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 [P2_1/c]
_cell_length_a [5.8720]
_cell_length_b [8.1153]
_cell_length_c [7.4473]
_cell_angle_alpha [90.0000]
_cell_... | 1.414 | 0.0426 |
mp-1194545 | Ba2HgS5 | data_[Ba8Hg4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.2766]
_cell_length_b [8.7583]
_cell_length_c [8.4702]
_ce... | 7.003 | 0.211 |
mp-19085 | Ba2MnWO6 | data_[Ba8Mn4W4O24]
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 0.8775
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3452]
_cell_length_b [8.345... | 0.596 | 0.018 |
mp-20991 | BaPbO3 | data_[Ba4Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.0384]
_cell_length_b [6.0384]
_cell_length_c [8.7237]
_c... | 0.04 | 0.0012 |
mp-1541 | BeSe | data_[Be4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.1679]
_cell_length_b [5.1679]
_cell_length_c [5.1679]
_cell_angle_alpha [90.0000]
_cell_... | 0.0 | 0.0 |
mp-14448 | Ba2SiTe4 | data_[Ba4Si2Te8]
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
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6100]
_cell_length_b [7.7045]
_cell_length_c [9.7189]
_... | 22.101 | 0.6659 |
mp-18702 | AgPO3 | data_[Ag8P8O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3170]
_cell_length_b [5.9775]
_cell_length_c [13.5993]
_ce... | 0.027 | 0.0008 |
mp-1550 | AlP | data_[Al4P4]
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
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.4730]
_cell_length_b [5.4730]
_cell_length_c [5.4730]
_cell_angle_alpha [90.0000]
_cell_an... | 0.159 | 0.0048 |
mp-1008559 | BP | data_[B2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.1883]
_cell_length_b [3.1883]
_cell_length_c [5.2901]
_cell_angle_alpha [90.0000]
_cell_ang... | 0.619 | 0.0186 |
mp-560443 | AgHg2NO5 | data_[Ag4Hg8N4O20]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5064]
_cell_length_b [6.7952... | 9.893 | 0.2981 |
mp-23127 | Ba2BiSbO6 | data_[Ba4Bi2Sb2O12]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5801]
_cell_length_b [6.1... | 0.925 | 0.0279 |
mp-5495 | Ag2PdO2 | data_[Ag4Pd2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.0573]
_cell_length_b [4.5961]
_cell_length_c [10.2113]
_cel... | 10.527 | 0.3172 |
mp-17833 | Ba3GeO | data_[Ba12Ge4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7235]
_cell_length_b [10.8336]
_cell_length_c [7.5726]
_ce... | 23.429 | 0.7059 |
mp-14653 | AgSb2F12 | data_[Ag1Sb2F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1024]
_cell_length_b [5.4195]
_cell_length_c [8.5817]
_cell... | 1.716 | 0.0517 |
mp-28908 | Ba5(RuO5)2 | data_[Ba10Ru4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9965]
_cell_length_b [5.9965]
_cell_length_c [18.0040... | 12.817 | 0.3861 |
mp-504751 | AsHPbO4 | data_[As2H2Pb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.9729]
_cell_length_b [6.7901]... | 0.0 | 0.0 |
mp-568301 | BiBr3 | data_[Bi4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2693]
_cell_length_b [12.5504]
_cell_length_c [7.0353]
_cell_angle_alpha [90.0000]
_cell... | 0.493 | 0.0149 |
mp-1078908 | Ca2CdP2 | data_[Ca8Cd4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1992]
_cell_length_b [16.0537]
_cell_length_c [7.0749]
_c... | 19.645 | 0.5919 |
mp-22427 | BaSr(FeO2)4 | data_[Ba1Sr1Fe4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.5641]
_cell_length_b [5.56... | 0.001 | 0.0 |
mp-3175 | BaTi4O9 | data_[Ba2Ti8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.7973]
_cell_length_b [14.5993]
_cell_length_c [6.3312]
_ce... | 0.0 | 0.0 |
mp-16887 | Ba2CoO4 | data_[Ba8Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9931]
_cell_length_b [7.6657]
_cell_length_c [11.8155]
_... | 3.533 | 0.1064 |
mp-7971 | Ba4Li(SbO4)3 | data_[Ba8Li2Sb6O24]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.3487]
_cell_length_b [8.3... | 1.576 | 0.0475 |
mp-28372 | AuSeCl7 | data_[Au4Se4Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6553]
_cell_length_b [10.2052]
_cell_length_c [12.3948... | 12.589 | 0.3793 |
mp-1190188 | Ba2Ge5Ir4 | data_[Ba8Ge20Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.4536]
_cell_length_b [6.8801]
_cell_length_c [11.7388]... | 13.345 | 0.4021 |
mp-1191386 | BaCoAs2O7 | data_[Ba2Co2As4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5809]
_cell_length_b [7.719... | 0.011 | 0.0003 |
mp-22919 | AgI | data_[Ag4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1690]
_cell_length_b [6.1690]
_cell_length_c [6.1690]
_cell_angle_alpha [90.0000]
_cell_an... | 0.66 | 0.0199 |
mp-7908 | Al2ZnTe4 | data_[Al4Zn2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.0327]
_cell_length_b [6.0327]
_cell_length_c [11.9053]
_ce... | 14.835 | 0.4469 |
mp-8500 | 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]
... | 2.708 | 0.0816 |
mp-1103275 | BaYCuS3 | data_[Ba4Y4Cu4S12]
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
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0375]
_cell_length_b [13.592... | 11.163 | 0.3363 |
mp-18309 | Ba2CdS3 | data_[Ba8Cd4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0270]
_cell_length_b [4.3833]
_cell_length_c [17.4462]
_ce... | 3.002 | 0.0904 |
mp-28403 | Ba2WO5 | data_[Ba8W4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4437]
_cell_length_b [5.7579]
_cell_length_c [11.6003]
_cell... | 0.0 | 0.0 |
mp-1190864 | BaAu2(SO4)4 | data_[Ba2Au4S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7757]
_cell_length_b [9.2381... | 1.963 | 0.0591 |
mp-642792 | BaBi2(MoO4)4 | data_[Ba4Bi8Mo16O64]
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
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 [5.3990]
_cell_length_b [13.... | 0.003 | 0.0001 |
mp-29354 | Ba3(TaS4)2 | data_[Ba9Ta6S24]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [12.0994]
_cell_length_b [6.9322]
_cell_length_c [12.7290]
_c... | 24.568 | 0.7402 |
mp-550685 | Ba2CaTeO6 | data_[Ba8Ca4Te4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5086]
_cell_length_b [8.5... | 0.0 | 0.0 |
mp-22995 | Ag3SI | data_[Ag9S3I3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.0057]
_cell_length_b [7.0057]
_cell_length_c [8.6006]
_cell_ang... | 17.696 | 0.5331 |
mp-560330 | Ba3Fe2Cl2O5 | data_[Ba12Fe8Cl8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [I2_13]
_cell_length_a [10.1364]
_cell_length_b [1... | 0.0 | 0.0 |
mp-542846 | AsS | data_[As16S16]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2857]
_cell_length_b [9.4341]
_cell_length_c [9.2205]
_cell_angle_alpha [90.0000]
_cell_... | 4.541 | 0.1368 |
mp-3915 | BaHgO2 | data_[Ba3Hg3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1602]
_cell_length_b [4.1602]
_cell_length_c [19.5085]
_cel... | 0.0 | 0.0 |
mp-1788 | As2O5 | data_[As8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.6402]
_cell_length_b [8.5405]
_cell_length_c [8.6747]
_cell_angle_alpha [90.0000]
_c... | 0.814 | 0.0245 |
mp-1195469 | BaGeS3 | data_[Ba8Ge8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.5562]
_cell_length_b [5.8042]
_cell_length_c [13.4896]
... | 0.897 | 0.027 |
mp-555748 | Bi2MoO6 | data_[Bi8Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.4029]
_cell_length_b [16.9491]
_cell_length_c [5.4243]
_ce... | 20.435 | 0.6157 |
mp-1500 | BaS | data_[Ba4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4514]
_cell_length_b [6.4514]
_cell_length_c [6.4514]
_cell_angle_alpha [90.0000]
_cell_an... | 2.393 | 0.0721 |
mp-5782 | AlAgS2 | data_[Al4Ag4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.7025]
_cell_length_b [5.7025]
_cell_length_c [10.4208]
_ce... | 2.85 | 0.0859 |
mp-19403 | Ba2CaMoO6 | data_[Ba8Ca4Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5006]
_cell_length_b [8.5... | 0.91 | 0.0274 |
mp-19098 | Ba2CaWO6 | data_[Ba4Ca2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4290]
_cell_length_b [6.019... | 0.0 | 0.0 |
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