Reduced Formula stringlengths 3 14 | CIF stringlengths 837 1.36k | Material ID stringlengths 6 10 | SLME stringlengths 3 6 | norm_SLME stringlengths 3 6 |
|---|---|---|---|---|
Ba(GeAs)2 | data_[Ba4Ge8As8]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4_2mc]
_cell_length_a [7.8753]
_cell_length_b [7.8753]
_cell_length_c [8.7273]
_... | mp-27810 | 11.568 | 0.3531 |
ZrBrN | data_[Zr2Br2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.6197]
_cell_length_b [4.1193]
_cell_length_c [9.0224]
_cell... | mp-570157 | 6.982 | 0.2131 |
HgBrO3 | data_[Hg8Br8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.0028]
_cell_length_b [4.4969]
_cell_length_c [8.5994]
_ce... | mp-27994 | 0.0 | 0.0 |
BaAgSbS3 | data_[Ba8Ag8Sb8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4811]
_cell_length_b [8.20... | mp-1190401 | 18.556 | 0.5665 |
Na3AgS2 | data_[Na12Ag4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.3883]
_cell_length_b [12.5020]
_cell_length_c [6.9083]
_ce... | mp-9634 | 1.008 | 0.0308 |
Ba(CuS)2 | data_[Ba2Cu4S4]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9019]
_cell_length_b [3.9019]
_cell_length_c [12.6501]
_c... | mp-4255 | 31.048 | 0.9478 |
Si(PbS2)2 | data_[Si4Pb8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6366]
_cell_length_b [6.8332]
_cell_length_c [16.8451]
_... | mp-504564 | 4.736 | 0.1446 |
KSb(PS3)2 | data_[K2Sb2P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.7606]
_cell_length_b [7.8777]
... | mp-556609 | 0.401 | 0.0122 |
K2PtSe2 | data_[K4Pt2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pt 2.2800 1.3500 0.8050
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.7691]
_cell_length_b [7.3832]
_cell_length_c [9.7186]
_cell... | mp-8621 | 7.928 | 0.242 |
K2FeO4 | data_[K8Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6381]
_cell_length_b [5.7906]
_cell_length_c [10.2441]
_cell... | mp-19320 | 3.027 | 0.0924 |
Pb4SeBr6 | data_[Pb8Se2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.3745]
_cell_length_b [16.0462]
_cell_length_c [10.1722]
... | mp-655489 | 5.571 | 0.1701 |
In5AgTe8 | data_[In5Ag1Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [6.2882]
_cell_length_b [6.2882]
_cell_length_c [12.7753]
_... | mp-569813 | 26.193 | 0.7996 |
Cs2Zr7CI18 | data_[Cs6Zr21C3I54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [10.9711]
_cell_length_b [10.97... | mp-571150 | 5.844 | 0.1784 |
SbS2NCl6 | data_[Sb2S4N2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [7.2752]
_cell_length_b [8.1901... | mp-555056 | 5.741 | 0.1753 |
YSb(PbO3)2 | data_[Y4Sb4Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3522]
_cell_length_b [5.936... | mp-1105409 | 0.032 | 0.001 |
TeAsRu | data_[Te4As4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3923]
_cell_length_b [6.3272]
_cell_length_c [6.4407]
_... | mp-1095634 | 5.975 | 0.1824 |
TlMo2Cl7O2 | data_[Tl2Mo4Cl14O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2670]
_cell_length_b [9.625... | mp-559041 | 0.004 | 0.0001 |
TcP4 | data_[Tc8P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.2568]
_cell_length_b [9.2380]
_cell_length_c [10.8461]
_cell_angle_alpha [90.0000]
_cell_a... | mp-28026 | 25.015 | 0.7636 |
Li2Te | data_[Li8Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5137]
_cell_length_b [6.5137]
_cell_length_c [6.5137]
_cell_angle_alpha [90.0000]
_cell_... | mp-2530 | 0.114 | 0.0035 |
TiMnO3 | data_[Ti6Mn6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.1765]
_cell_length_b [5.1765]
_cell_length_c [13.7840]
_cel... | mp-19376 | 4.182 | 0.1277 |
Cd2GaAgS4 | data_[Cd4Ga2Ag2S8]
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
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.2511]
_cell_length_b [7.0... | mp-6356 | 15.989 | 0.4881 |
BaV2O6 | data_[Ba6V12O36]
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 [C222]
_cell_length_a [8.5146]
_cell_length_b [12.6927]
_cell_length_c [7.9618]
_cel... | mp-18929 | 0.002 | 0.0001 |
TiO2 | data_[Ti4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.5453]
_cell_length_b [5.5196]
_cell_length_c [4.9092]
_cell_angle_alpha [90.0000]
_cell_ang... | mp-1439 | 0.086 | 0.0026 |
Cu3TeS3Cl | data_[Cu9Te3S9Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.4104]
_cell_length_b [7.4104... | mp-557510 | 25.431 | 0.7763 |
Na2Cu2Si4O11 | data_[Na2Cu2Si4O11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2462]
_cell_length_b [6.364... | mp-559415 | 2.916 | 0.089 |
KNbSe2 | data_[K2Nb2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6370]
_cell_length_b [3.6370]
_cell_length_c [16.3684]
... | mp-7940 | 20.795 | 0.6348 |
Ga2BiS4 | data_[Ga8Bi4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/nnc]
_cell_length_a [7.5829]
_cell_length_b [7.5829]
_cell_length_c [12.1193]
_... | mp-556712 | 1.691 | 0.0516 |
Cs2PdCl4 | data_[Cs8Pd4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.6368]
_cell_length_b [10.6335]
_cell_length_c [9.3262]
... | mp-30314 | 0.269 | 0.0082 |
Ba2YInTe5 | data_[Ba8Y4In4Te20]
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
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.7536]
_cell_length_b [20... | mp-1106096 | 27.061 | 0.8261 |
Rb3InS3 | data_[Rb12In4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0088]
_cell_length_b [13.6650]
_cell_length_c [7.9328]
_c... | mp-22303 | 1.806 | 0.0551 |
Ti4Mn(PO4)6 | data_[Ti12Mn3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.5656]
_cell_length_b [8.565... | mp-19383 | 0.028 | 0.0009 |
Tl6Si2O7 | data_[Tl12Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [9.7074]
_cell_length_b [9.7074]
_cell_length_c [7.9314]
_cel... | mp-27228 | 8.617 | 0.2631 |
Cs3SbSe4 | data_[Cs12Sb4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3117]
_cell_length_b [12.0994]
_cell_length_c [10.6175... | mp-17811 | 12.827 | 0.3916 |
Cs2TeCl6 | data_[Cs8Te4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.5585]
_cell_length_b [10.5585]
_cell_length_c [10.5585... | mp-23465 | 0.319 | 0.0097 |
NbBr3O | data_[Nb4Br12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [11.8754]
_cell_length_b [11.8754]
_cell_length_c [3.9384]... | mp-606393 | 4.283 | 0.1307 |
K2GaP2 | data_[K16Ga8P16]
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
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6757]
_cell_length_b [13.9810]
_cell_length_c [10.9404]
_... | mp-15417 | 20.92 | 0.6386 |
Bi3NF6 | data_[Bi12N4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.8252]
_cell_length_b [5.8074]
_cell_length_c [18.8248]
_cel... | mp-28946 | 0.058 | 0.0018 |
Rb2PbO2 | data_[Rb8Pb4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5729]
_cell_length_b [7.8045]
_cell_length_c [10.4155]
_cell... | mp-504598 | 6.37 | 0.1945 |
Cs2Se5 | data_[Cs8Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.2081]
_cell_length_b [7.5494]
_cell_length_c [19.0595]
_cell_angle_alpha [90.0000]... | mp-541055 | 26.574 | 0.8112 |
TaCu3Te4 | data_[Ta1Cu3Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [5.9598]
_cell_length_b [5.9598]
_cell_length_c [5.9598]
_c... | mp-9295 | 13.609 | 0.4154 |
Mn(Ni3O4)2 | data_[Mn4Ni24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3331]
_cell_length_b [8.3331]
_cell_length_c [8.3331]
_c... | mp-19442 | 6.061 | 0.185 |
Ag4TeO5 | data_[Ag32Te8O40]
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 [C2/c]
_cell_length_a [16.0048]
_cell_length_b [6.2538]
_cell_length_c [11.3218]
_... | mp-554357 | 22.546 | 0.6883 |
SrSnO3 | data_[Sr4Sn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.6757]
_cell_length_b [5.6757]
_cell_length_c [8.2518]
_c... | mp-12867 | 1.211 | 0.037 |
Ba2HgS3 | data_[Ba8Hg4S12]
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 [9.0236]
_cell_length_b [4.3930]
_cell_length_c [17.4697]
_ce... | mp-18008 | 15.261 | 0.4659 |
Ba5Ru2Br2O9 | data_[Ba10Ru4Br4O18]
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
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9366]
_cell_length_b ... | mp-558725 | 0.646 | 0.0197 |
Cu2SnHgSe4 | data_[Cu4Sn2Hg2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.9296]
_cell_length_b [5.... | mp-16566 | 0.048 | 0.0015 |
Rb2WS4 | data_[Rb8W4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7758]
_cell_length_b [7.0911]
_cell_length_c [12.5886]
_cell... | mp-17048 | 7.091 | 0.2165 |
Sr2ZnMoO6 | data_[Sr8Zn4Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
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 [8.0465]
_cell_length_b [8.0... | mp-18829 | 0.392 | 0.012 |
Ga2PdI8 | data_[Ga4Pd2I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9219]
_cell_length_b [8.8929]
_cell_length_c [7.6606]
_ce... | mp-30946 | 14.384 | 0.4391 |
Sr5(InSb3)2 | data_[Sr10In4Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [12.8087]
_cell_length_b [14.8901]
_cell_length_c [4.7111]... | mp-649033 | 18.272 | 0.5578 |
K2AgF4 | data_[K4Ag2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.7382]
_cell_length_b [10.1462]
_cell_length_c [6.3786]
_cel... | mp-1104293 | 0.143 | 0.0044 |
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... | mp-540872 | 6.019 | 0.1837 |
MgTi2O5 | data_[Mg4Ti8O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7407]
_cell_length_b [9.7347]
_cell_length_c [10.0007]
_ce... | mp-28232 | 0.0 | 0.0 |
P4S3 | data_[P16S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.1108]
_cell_length_b [9.9330]
_cell_length_c [6.8276]
_cell_angle_alpha [90.0000]
_cell_an... | mp-1469 | 0.06 | 0.0018 |
CsSnPS4 | data_[Cs4Sn4P4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [18.4575]
_cell_length_b [6.921... | mp-1193634 | 5.193 | 0.1585 |
Na4SnTe4 | data_[Na16Sn4Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.6548]
_cell_length_b [8.8189]
_cell_length_c [15.... | mp-28108 | 22.635 | 0.691 |
HgP2PdO7 | data_[Hg4P8Pd4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
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 [14.4244]
_cell_length_b [4.973... | mp-1190352 | 1.05 | 0.0321 |
CoH4(BrO)2 | data_[Co2H8Br4O4]
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 [7.9729]
_cell_length_b [8.7476]... | mp-24410 | 9.096 | 0.2777 |
SbPbClO2 | data_[Sb4Pb4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.6292]
_cell_length_b [12.33... | mp-23138 | 5.297 | 0.1617 |
AgBi(WO4)2 | data_[Ag4Bi4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3101]
_cell_length_b [11.17... | mp-1192345 | 0.0 | 0.0 |
KZrCuS3 | data_[K4Zr4Cu4S12]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7534]
_cell_length_b [14.109... | mp-9317 | 28.772 | 0.8783 |
OsO2F3 | data_[Os4O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.6933]
_cell_length_b [5.2378]
_cell_length_c [12.6546]
_cell_a... | mp-557705 | 16.894 | 0.5157 |
AsI5F6 | data_[As4I20F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5434]
_cell_length_b [18.2533]
_cell_length_c [8.4549]
_ce... | mp-31020 | 13.131 | 0.4008 |
Hg4AsI5 | data_[Hg32As8I40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [12.3895]
_cell_length_b [12.5102]
_cell_length_c [20.5506]
... | mp-567798 | 17.785 | 0.5429 |
SrCu(SeO3)2 | data_[Sr4Cu4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.1631]
_cell_length_b [5.22... | mp-9640 | 1.248 | 0.0381 |
BaV3O8 | data_[Ba2V6O16]
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/m]
_cell_length_a [7.4434]
_cell_length_b [5.5430]
_cell_length_c [8.2454]
_cel... | mp-29037 | 4.605 | 0.1406 |
VCuO3 | data_[V6Cu6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0003]
_cell_length_b [5.0003]
_cell_length_c [14.2615]
_cell_... | mp-504580 | 30.057 | 0.9175 |
Cd(AgI2)2 | data_[Cd2Ag4I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.4869]
_cell_length_b [6.4869]
_cell_length_c [12.7161]
_ce... | mp-1025377 | 5.522 | 0.1686 |
CaTa2Bi2O9 | data_[Ca4Ta8Bi8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [25.3549]
_cell_length_b [5... | mp-556697 | 0.0 | 0.0 |
Tl3AgI5 | data_[Tl12Ag4I20]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [10.8094]
_cell_length_b [10.8094]
_cell_length_c [13.5127]... | mp-28043 | 20.013 | 0.6109 |
AgRhO2 | data_[Ag3Rh3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.1184]
_cell_length_b [3.1184]
_cell_length_c [18.9994]
_cel... | mp-1018033 | 15.458 | 0.4719 |
Na2Zn(GeS3)2 | data_[Na8Zn4Ge8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.4102]
_cell_length_b [12.551... | mp-1190399 | 1.92 | 0.0586 |
NaY3SiS7 | data_[Na2Y6Si2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.9851]
_cell_length_b [9.9851... | mp-7220 | 1.697 | 0.0518 |
Cs2Pd3Se4 | data_[Cs8Pd12Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [6.5641]
_cell_length_b [11.1648]
_cell_length_c [14.5573]... | mp-11694 | 20.613 | 0.6293 |
CrClO | data_[Cr2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pmmn]
_cell_length_a [3.1901]
_cell_length_b [3.8666]
_cell_length_c [7.9525]
_cell... | mp-22946 | 0.993 | 0.0303 |
Cr2HgO7 | data_[Cr6Hg3O21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [7.1676]
_cell_length_b [7.1676]
_cell_length_c [9.5568]
_cel... | mp-559125 | 2.485 | 0.0759 |
SnO2 | data_[Sn2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.7648]
_cell_length_b [4.7648]
_cell_length_c [3.2075]
_cell_angle_alpha [90.0000]
_cell... | mp-856 | 2.347 | 0.0716 |
K3GaO3 | data_[K12Ga4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1178]
_cell_length_b [11.0503]
_cell_length_c [6.4638]
_cel... | mp-13743 | 0.0 | 0.0 |
Bi2SO2 | data_[Bi4S2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [3.8773]
_cell_length_b [11.9637]
_cell_length_c [3.8426]
_cell_... | mp-27891 | 15.581 | 0.4756 |
Na2VOF4 | data_[Na16V8O8F32]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8796]
_cell_length_b [10.459... | mp-554228 | 0.0 | 0.0 |
SbTeI | data_[Sb4Te4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3392]
_cell_length_b [4.2970]
_cell_length_c [9.6197]
_cel... | mp-28051 | 19.06 | 0.5818 |
WN2 | data_[W2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.9226]
_cell_length_b [2.9226]
_cell_length_c [7.7614]
_cell_angle_alpha [90.0000]
_cell_a... | mp-1077232 | 7.351 | 0.2244 |
InPO4 | data_[In4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.3319]
_cell_length_b [8.0310]
_cell_length_c [6.8112]
_cell_... | mp-7566 | 0.0 | 0.0 |
SbIrS | data_[Sb4Ir4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [6.0813]
_cell_length_b [6.0671]
_cell_length_c [6.0836]
_ce... | mp-9270 | 12.413 | 0.3789 |
Ba2Cu(PO4)2 | data_[Ba4Cu2P4O16]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2348]
_cell_length_b [5.143... | mp-9372 | 1.428 | 0.0436 |
LiBeSb | data_[Li2Be2Sb2]
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
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.1724]
_cell_length_b [4.1724]
_cell_length_c [6.7808]
_... | mp-9575 | 18.297 | 0.5586 |
HgI | data_[Hg4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0704]
_cell_length_b [5.0704]
_cell_length_c [11.7717]
_cell_angle_alpha [90.0000]
_cell_... | mp-22859 | 6.532 | 0.1994 |
SnBr4 | data_[Sn4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5907]
_cell_length_b [7.1345]
_cell_length_c [10.7219]
_cell_angle_alpha [90.0000]
_c... | mp-23216 | 0.248 | 0.0076 |
Ge2Sb2Te5 | data_[Ge2Sb2Te5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.2648]
_cell_length_b [4.2648]
_cell_length_c [17.9991]
_... | mp-3534 | 5.564 | 0.1699 |
KY(H2N)4 | data_[K4Y4H32N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.3585]
_cell_length_b [16.9269]
... | mp-758742 | 0.0 | 0.0 |
NiMoO4 | data_[Ni2Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2/c]
_cell_length_a [4.5584]
_cell_length_b [5.6586]
_cell_length_c [4.8647]
_cell... | mp-19019 | 3.375 | 0.103 |
Cd3SiO5 | data_[Cd6Si2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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 [6.8369]
_cell_length_b [6.8369]
_cell_length_c [5.0147]
_c... | mp-13820 | 3.875 | 0.1183 |
PbF4 | data_[Pb2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2935]
_cell_length_b [4.2935]
_cell_length_c [7.8660]
_cell_angle_alpha [90.0000]
_cell_a... | mp-341 | 0.013 | 0.0004 |
Sb(IF3)2 | data_[Sb2I4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9635]
_cell_length_b [7.9183]
_cell_length_c [8.1595]
_cell_a... | mp-28431 | 0.508 | 0.0155 |
Sr3CdPtO6 | data_[Sr18Cd6Pt6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.7383]
_cell_length_b [9.7... | mp-10392 | 0.118 | 0.0036 |
Na2OsO4 | data_[Na6Os3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.4729]
_cell_length_b [9.4729]
_cell_length_c [3.1702]
_ce... | mp-1190635 | 16.09 | 0.4912 |
Rb2Pd(IBr2)2 | data_[Rb4Pd2I4Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pd 2.2000 1.4000 0.8462
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.5310]
_cell_length_b [8.5... | mp-567948 | 25.807 | 0.7878 |
TaTl3Se4 | data_[Ta2Tl6Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [7.9671]
_cell_length_b [7.9671]
_cell_length_c [7.9671]
_c... | mp-10644 | 5.139 | 0.1569 |
Zn2NCl | data_[Zn8N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.1254]
_cell_length_b [7.3332]
_cell_length_c [5.9286]
_ce... | mp-1189171 | 2.763 | 0.0843 |
CaTeO4 | data_[Ca4Te4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pbcn]
_cell_length_a [5.2412]
_cell_length_b [12.6906]
_cell_length_c [4.9997]
_ce... | mp-12221 | 0.112 | 0.0034 |
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