Reduced Formula stringlengths 3 14 | CIF stringlengths 837 1.36k | Material ID stringlengths 6 10 | SLME stringlengths 3 6 | norm_SLME stringlengths 3 6 |
|---|---|---|---|---|
K2Pd(NO3)4 | data_[K4Pd2N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
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 [8.0022]
_cell_length_b [7.6615... | mp-1197132 | 0.102 | 0.0031 |
CdSnO3 | data_[Cd4Sn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6007]
_cell_length_b [7.9141]
_cell_length_c [5.4779]
_cel... | mp-849371 | 5.265 | 0.1607 |
Tl2O | data_[Tl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1322]
_cell_length_b [3.5465]
_cell_length_c [13.2998]
_cell_angle_alpha [90.0000]
_cell_an... | mp-551470 | 31.035 | 0.9474 |
Pt(PbO2)2 | data_[Pt4Pb8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.9721]
_cell_length_b [9.1445]
_cell_length_c [6.3374]
_cel... | mp-29332 | 13.26 | 0.4048 |
Ta(TeCl3)2 | data_[Ta2Te4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8240]
_cell_length_b [7.4304]
_cell_length_c [11.2739]
_c... | mp-29428 | 31.901 | 0.9738 |
ZnBr2 | data_[Zn32Br64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [11.9021]
_cell_length_b [11.9021]
_cell_length_c [21.3374]
_cell_angle_alpha [90.0000... | mp-647579 | 0.0 | 0.0 |
Na3P | data_[Na6P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.9202]
_cell_length_b [4.9202]
_cell_length_c [8.7652]
_cell_angle_alpha [90.0000]
_cell... | mp-1598 | 28.534 | 0.8711 |
YCu(WO4)2 | data_[Y2Cu2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.0738]
_cell_length_b [6.0751]
... | mp-17192 | 22.344 | 0.6821 |
Cs3Cu2(BiS2)5 | data_[Cs6Cu4Bi10S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [15.2105]
_cell_length_b [18... | mp-669419 | 24.536 | 0.749 |
Rb3Sb2Br9 | data_[Rb3Sb2Br9]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.8529]
_cell_length_b [7.8529]
_cell_length_c [9.7046]
_c... | mp-28222 | 12.32 | 0.3761 |
RbCa2Ta3O10 | data_[Rb1Ca2Ta3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9414]
_cell_length_b [3.... | mp-6680 | 0.003 | 0.0001 |
Rb2Hg3Te4 | data_[Rb8Hg12Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.3852]
_cell_length_b [7.3436]
_cell_length_c [14.8080]... | mp-29107 | 26.295 | 0.8027 |
CdHg2SeO6 | data_[Cd2Hg4Se2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0229]
_cell_length_b [7.354... | mp-556369 | 2.367 | 0.0723 |
TaVO5 | data_[Ta4V4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.9140]
_cell_length_b [5.5626]
_cell_length_c [6.9903]
_cell... | mp-18137 | 2.267 | 0.0692 |
Ni2As2O7 | data_[Ni4As4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4413]
_cell_length_b [8.6835]
_cell_length_c [4.8305]
_cel... | mp-22754 | 0.0 | 0.0 |
P3Ir | data_[P24Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [8.0437]
_cell_length_b [8.0437]
_cell_length_c [8.0437]
_cell_angle_alpha [90.0000]
_cell_an... | mp-13853 | 0.028 | 0.0009 |
K2Ni3Se4 | data_[K16Ni24Se32]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.0770]
_cell_length_b [10.5783]
_cell_length_c [26.6683]
... | mp-1188089 | 21.905 | 0.6687 |
SiPtSe | data_[Si4Pt4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.9508]
_cell_length_b [6.0623]
_cell_length_c [5.9018]
_... | mp-1103261 | 18.292 | 0.5584 |
ZrHg3(SeBr3)2 | data_[Zr2Hg6Se4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1873]
_cell_length_b [... | mp-569970 | 4.502 | 0.1374 |
Ba3InS4Cl | data_[Ba12In4S16Cl4]
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
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.4772]
_cell_length_b [8... | mp-1205371 | 0.063 | 0.0019 |
K6HgSe4 | data_[K12Hg2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.4128]
_cell_length_b [10.4128]
_cell_length_c [7.9511]
... | mp-1191206 | 17.066 | 0.521 |
Zn(InS2)2 | data_[Zn2In4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.9248]
_cell_length_b [3.9248]
_cell_length_c [25.3096]
_c... | mp-560262 | 21.205 | 0.6473 |
TlIn5S6 | data_[Tl2In10S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.8510]
_cell_length_b [3.9469]
_cell_length_c [17.7422]
... | mp-505747 | 22.707 | 0.6932 |
ZnGeO3 | data_[Zn6Ge6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0454]
_cell_length_b [5.0454]
_cell_length_c [14.0826]
_cel... | mp-8285 | 0.252 | 0.0077 |
VCl3O | data_[V4Cl12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [4.9640]
_cell_length_b [9.3769]
_cell_length_c [11.5330]
_cell... | mp-22938 | 0.07 | 0.0021 |
PdS | data_[Pd8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [6.4722]
_cell_length_b [6.4722]
_cell_length_c [6.6355]
_cell_angle_alpha [90.0000]
_cell_a... | mp-20250 | 20.992 | 0.6408 |
Na3SbSe3 | data_[Na12Sb4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [8.9922]
_cell_length_b [8.9922]
_cell_length_c [8.9922]
... | mp-1193265 | 7.974 | 0.2434 |
K2Hg3(GeS4)2 | data_[K4Hg6Ge4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.8045]
_cell_length_b [8.3253]
... | mp-11131 | 4.043 | 0.1234 |
RbPb | data_[Rb32Pb32]
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
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [12.0176]
_cell_length_b [12.0176]
_cell_length_c [19.6348]
_cell_angle_alpha [90.0000... | mp-21525 | 20.644 | 0.6302 |
VInO4 | data_[V8In8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3285]
_cell_length_b [9.4452]
_cell_length_c [7.0777]
_cell... | mp-505263 | 0.0 | 0.0 |
K2Te2As | data_[K16Te16As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [20.1695]
_cell_length_b [8.3473]
_cell_length_c [9.1161]
_c... | mp-29380 | 26.564 | 0.8109 |
KMnF3 | data_[K4Mn4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [5.9081]
_cell_length_b [5.9081]
_cell_length_c [8.3765]
_cel... | mp-560382 | 0.006 | 0.0002 |
ScNiSb | data_[Sc4Ni4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0828]
_cell_length_b [6.0828]
_cell_length_c [6.0828]
_c... | mp-3432 | 7.427 | 0.2267 |
BaLi(BS2)3 | data_[Ba4Li4B12S24]
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
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.3056]
_cell_length_b [8.9276... | mp-557892 | 0.018 | 0.0005 |
BaCdS2 | data_[Ba4Cd4S8]
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 [7.4626]
_cell_length_b [4.2259]
_cell_length_c [14.2638]
_cel... | mp-8885 | 7.828 | 0.239 |
YFeO3 | data_[Y4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6198]
_cell_length_b [7.6241]
_cell_length_c [5.2877]
_cell_... | mp-20783 | 0.843 | 0.0257 |
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... | mp-1103510 | 28.051 | 0.8563 |
AsBr3 | data_[As4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.2889]
_cell_length_b [10.4947]
_cell_length_c [12.4581]
_cell_angle_alpha [90.0000... | mp-23317 | 0.098 | 0.003 |
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 [Pnma]
_cell_length_a [9.4596]
_cell_length_b [2.9662]
_cell_length_c [4.8806]
_cell_angle_alpha [90.0000]
_cell_ang... | mp-9173 | 0.032 | 0.001 |
K2S3 | data_[K8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.2803]
_cell_length_b [10.0926]
_cell_length_c [7.4147]
_cell_angle_alpha [90.0000]
_cell_a... | mp-7667 | 9.471 | 0.2891 |
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