Material ID stringlengths 4 10 | Reduced_Formula stringlengths 1 18 | CIF stringlengths 761 5.02k |
|---|---|---|
mp-1095397 | SnS2 | data_[Sn16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.5229]
_cell_length_b [10.5229]
_cell_length_c [10.5229]
_cell_angle_alpha [90.0000]
_ce... |
mp-1190091 | EuFe4(CuO4)3 | data_[Eu2Fe8Cu6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.4947]
_cell_length_b [7.49... |
mp-1220299 | Nd3(GaSi2)2 | data_[Nd12Ga8Si16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.1588]
_cell_length_b [4.2658]
_cell_length_c [42.6963]
... |
mp-1216475 | V3ReB4 | data_[V3Re1B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Re 1.9000 1.3500 0.7125
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.9949]
_cell_length_b [3.0761]
_cell_length_c [8.1420]
_cell_a... |
mp-1206323 | CsYbH3 | data_[Cs1Yb1H3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Yb 1.1000 1.7500 1.0840
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6122]
_cell_length_b [4.6122]
_cell_length_c [4.6122]
_cel... |
mp-1223842 | InBiSe3 | data_[In3Bi3Se9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.1206]
_cell_length_b [4.1206]
_cell_length_c [29.9316]
_ce... |
mp-1217195 | Ti5Nb5Ge6 | data_[Ti10Nb10Ge12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.3421]
_cell_length_b [13.2726]
_cell_length_c [7.6733]... |
mp-1378 | LiC | data_[Li4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.6284]
_cell_length_b [4.8499]
_cell_length_c [5.3909]
_cell_angle_alpha [90.0000]
_cell_ang... |
mp-1174329 | Li5Mn2CoO8 | data_[Li10Mn4Co2O16]
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 0.8775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.1741]
_cell_length_b [5.89... |
mp-1105178 | Er2Sn5 | data_[Er4Sn10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.3876]
_cell_length_b [4.4227]
_cell_length_c [19.1105]
_cell_angle_alpha [90.0000]
_cell... |
mp-971924 | DyYAg2 | data_[Dy4Y4Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2966]
_cell_length_b [7.2966]
_cell_length_c [7.2966]
_cel... |
mp-1209366 | Pr3(ReO5)2 | data_[Pr6Re4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.9058]
_cell_length_b [7.8239]
_cell_length_c [7.1492]
_cel... |
mp-1077167 | TmCuSn | data_[Tm2Cu2Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.4972]
_cell_length_b [4.4972]
_cell_length_c [7.2300]... |
mp-1101415 | Sm4Th3O12 | data_[Sm12Th9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.9037]
_cell_length_b [3.9037]
_cell_length_c [69.0421]
_ce... |
mp-755871 | V6O7F5 | data_[V6O7F5]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6150]
_cell_length_b [5.6294]
_cell_length_c [7.3921]
_cell_angle... |
mp-1063607 | CrPdO2 | data_[Cr3Pd3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0020]
_cell_length_b [3.0020]
_cell_length_c [18.2856]
_cel... |
mp-1188845 | K2Ag2GeSe4 | data_[K16Ag16Ge8Se32]
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
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.7142]
_cell_length_b [14... |
mp-17695 | Sc5Sn3 | data_[Sc10Sn6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.4576]
_cell_length_b [8.4576]
_cell_length_c [6.1008]
_cell_angle_alpha [90.0000]
_c... |
mp-13045 | EuCuSn2 | data_[Eu4Cu4Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5012]
_cell_length_b [19.3258]
_cell_length_c [4.5862]
_c... |
mp-1070572 | ThSi3Os | data_[Th2Si6Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Si 1.9000 1.1000 0.5400
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.2548]
_cell_length_b [4.2548]
_cell_length_c [9.9728]
_ce... |
mp-1024941 | YB2Rh3 | data_[Y1B2Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.4495]
_cell_length_b [5.4495]
_cell_length_c [3.1329]
_cell... |
mp-5510 | U(SiAu)2 | data_[U2Si4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1948]
_cell_length_b [4.1948]
_cell_length_c [10.5886]
_c... |
mp-1227218 | CaBeSi | data_[Ca1Be1Si1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.9146]
_cell_length_b [3.9146]
_cell_length_c [4.2998]
_c... |
mp-653154 | Ba2Ca2Tl2Cu3O10 | data_[Ba2Ca2Tl2Cu3O10]
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
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a... |
mp-1018166 | AlTc2 | data_[Al2Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [2.9919]
_cell_length_b [2.9919]
_cell_length_c [9.5491]
_cell_angle_alpha [90.0000]
_cell... |
mp-41742 | CaNdTiMnO6 | data_[Ca2Nd2Ti2Mn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.8775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a... |
mp-863738 | ErCdPd2 | data_[Er4Cd4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cd 1.6900 1.5500 1.0900
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7560]
_cell_length_b [6.7560]
_cell_length_c [6.7560]
_c... |
mp-865733 | CoTc3 | data_[Co2Tc6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.3780]
_cell_length_b [5.3780]
_cell_length_c [4.3030]
_cell_angle_alpha [90.0000]
_ce... |
mp-18135 | Zr4Co7Ge6 | data_[Zr8Co14Ge12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [7.8987]
_cell_length_b [7.8987]
_cell_length_c [7.8987]
... |
mp-1078842 | GdHg3 | data_[Gd2Hg6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.7343]
_cell_length_b [6.7343]
_cell_length_c [5.0767]
_cell_angle_alpha [90.0000]
_ce... |
mp-1582 | As2O3 | data_[As8O12]
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_1/c]
_cell_length_a [4.6585]
_cell_length_b [13.8228]
_cell_length_c [7.0469]
_cell_angle_alpha [90.0000]
_cell... |
mp-1222717 | LaTi2O6 | data_[La1Ti2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8396]
_cell_length_b [3.8396]
_cell_length_c [8.0540]
_ce... |
mp-1080165 | TeMoWS3 | data_[Te2Mo2W2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2698]
_cell_length_b [3.2698]... |
mp-1111235 | K2NaCeCl6 | data_[K8Na4Ce4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9455]
_cell_length_b [10... |
mp-754843 | Na2Ti2O5 | data_[Na4Ti4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9172]
_cell_length_b [3.6657]
_cell_length_c [5.8232]
_ce... |
mp-7768 | Th2SeN2 | data_[Th2Se1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0456]
_cell_length_b [4.0456]
_cell_length_c [7.1997]
_cel... |
mp-1028646 | Te6MoW3Se2 | data_[Te6Mo1W3Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4980]
_cell_length_b [3.498... |
mp-1189923 | Tm4Ge6Ir7 | data_[Tm8Ge12Ir14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ge 2.0100 1.2500 0.7700
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.3586]
_cell_length_b [8.3586]
_cell_length_c [8.3586]
... |
mp-1210775 | LuOF | data_[Lu4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4703]
_cell_length_b [5.4000]
_cell_length_c [5.4916]
_cell... |
mp-1050 | Ni3S4 | data_[Ni24S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.4156]
_cell_length_b [9.4156]
_cell_length_c [9.4156]
_cell_angle_alpha [90.0000]
_cell_... |
mp-1297038 | VO2 | data_[V4O8]
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 [P-1]
_cell_length_a [2.9330]
_cell_length_b [7.3596]
_cell_length_c [7.4151]
_cell_angle_alpha [88.4777]
_cell_angle_... |
mp-1225841 | CsUSbO6 | data_[Cs4U4Sb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4161]
_cell_length_b [7.9597... |
mp-5347 | KAlF4 | data_[K1Al1F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6769]
_cell_length_b [3.6769]
_cell_length_c [6.2834]
_cell... |
mp-1186805 | PuZnAu2 | data_[Pu4Zn4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Zn 1.6500 1.3500 0.8800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9656]
_cell_length_b [6.9656]
_cell_length_c [6.9656]
_c... |
mp-583234 | Bi4I | data_[Bi32I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [26.3861]
_cell_length_b [4.4843]
_cell_length_c [13.5252]
_cell_angle_alpha [90.0000]
_cell_... |
mp-5193 | SrZrS3 | data_[Sr4Zr4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1842]
_cell_length_b [9.8461]
_cell_length_c [6.7922]
_cel... |
mp-1519540 | SrMnBiSbO6 | data_[Sr2Mn2Bi2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.8775
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 [Pc]
_cell_length_a... |
mp-1187042 | SmYRh2 | data_[Sm4Y4Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Y 1.2200 1.8000 1.0400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9498]
_cell_length_b [6.9498]
_cell_length_c [6.9498]
_cel... |
mp-5786 | U(SiOs)2 | data_[U2Si4Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1655]
_cell_length_b [4.1655]
_cell_length_c [9.5834]
_ce... |
mp-999190 | SmCoC2 | data_[Sm2Co2C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.7083]
_cell_length_b [4.5255]
_cell_length_c [6.0465]
_cell... |
mp-753719 | SrLiNb2O6F | data_[Sr2Li2Nb4O12F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_... |
mp-27926 | AsClF8 | data_[As4Cl4F32]
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 [C2/c]
_cell_length_a [8.3567]
_cell_length_b [7.9042]
_cell_length_c [10.4915]
_ce... |
mp-1215302 | ZrAlPd | data_[Zr8Al8Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.4661]
_cell_length_b [5.3982]
_cell_length_c [9.1951]
_ce... |
mp-1185484 | LiPmIn2 | data_[Li4Pm4In8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pm 1.1300 1.8500 1.1100
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3790]
_cell_length_b [7.3790]
_cell_length_c [7.3790]
_c... |
mp-1189519 | UAlAu2 | data_[U4Al4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4064]
_cell_length_b [6.9331]
_cell_length_c [5.6506]
_cell... |
mp-6979 | ThGeS | data_[Th4Ge4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9686]
_cell_length_b [3.9686]
_cell_length_c [17.1670]
_c... |
mp-1171010 | CaFe2(SiO3)4 | data_[Ca2Fe4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.7718]
_cell_length_b [8.9225... |
mp-1215704 | Zr3Mn8Al | data_[Zr3Mn8Al1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.8775
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.8689]
_cell_length_b [4.8689]
_cell_length_c [8.1208]
_ce... |
mp-20974 | VO2 | data_[V4O8]
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 [Pnma]
_cell_length_a [9.1277]
_cell_length_b [3.0361]
_cell_length_c [4.8136]
_cell_angle_alpha [90.0000]
_cell_angle... |
mp-7061 | NdZnAsO | data_[Nd2Zn2As2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0661]
_cell_length_b [4.0... |
mp-570008 | Sr3BiN | data_[Sr3Bi1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.2612]
_cell_length_b [5.2612]
_cell_length_c [5.2612]
_cel... |
mp-1029469 | ZnSnN2 | data_[Zn4Sn4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.9114]
_cell_length_b [6.8146]
_cell_length_c [5.5403]
_ce... |
mp-1207384 | ZrGeAs | data_[Zr4Ge4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ge 2.0100 1.2500 0.7700
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.7389]
_cell_length_b [3.6407]
_cell_length_c [9.4391]
_ce... |
mp-22858 | TlI | data_[Tl4I4]
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 [Cmcm]
_cell_length_a [4.7404]
_cell_length_b [13.3583]
_cell_length_c [5.3078]
_cell_angle_alpha [90.0000]
_cell_an... |
mp-1180961 | K | data_[K4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.4280]
_cell_length_b [4.4280]
_cell_length_c [15.8142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_ang... |
mp-570960 | HfOs2 | data_[Hf4Os8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.2158]
_cell_length_b [5.2158]
_cell_length_c [8.5603]
_cell_angle_alpha [90.0000]
_ce... |
mp-999288 | PrTlTe2 | data_[Pr3Tl3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.6059]
_cell_length_b [4.6059]
_cell_length_c [24.6722]
_c... |
mp-1101441 | Rb4TiO4 | data_[Rb8Ti2O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7583]
_cell_length_b [6.7656]
_cell_length_c [10.1114]
_cell... |
mp-557856 | 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-3556 | Tm2SO2 | data_[Tm2S1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7419]
_cell_length_b [3.7419]
_cell_length_c [6.5292]
_cell_... |
mp-973434 | Hf2IrRu | data_[Hf8Ir4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ir 2.2000 1.3500 0.7650
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5240]
_cell_length_b [6.5240]
_cell_length_c [6.5240]
_c... |
mp-1215814 | Yb(CuS)3 | data_[Yb6Cu18S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.5497]
_cell_length_b [6.5497]
_cell_length_c [19.3863]
_ce... |
mp-33606 | Ba(PrSe2)2 | data_[Ba4Pr8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pr 1.1300 1.8500 1.0600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.2701]
_cell_length_b [9.2701]
_cell_length_c [9.2452]
_... |
mp-11883 | MgIr2 | data_[Mg4Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.2125]
_cell_length_b [5.2125]
_cell_length_c [8.4530]
_cell_angle_alpha [90.0000]
_ce... |
mp-1221996 | Mn2CoO4 | data_[Mn8Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.8008]
_cell_length_b [5.8008]
_cell_length_c [9.4008]
... |
mp-866271 | LiNiO2 | data_[Li6Ni6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.9797]
_cell_length_b [8.7547]
_cell_length_c [5.0589]
_cel... |
mp-10191 | Lu2MgSe4 | data_[Lu16Mg8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.5233]
_cell_length_b [11.5233]
_cell_length_c [11.523... |
mp-1224228 | HfZrCN | data_[Hf3Zr3C3N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zr 1.3300 1.5500 0.8600
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.2752]
_cell_length_b [3.2752]
... |
mp-1190294 | Zr5Sn3Se | data_[Zr10Sn6Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.6567]
_cell_length_b [8.6567]
_cell_length_c [6.0837... |
mp-983 | RhSe2 | data_[Rh4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.0998]
_cell_length_b [6.0998]
_cell_length_c [6.0998]
_cell_angle_alpha [90.0000]
_cell_a... |
mp-567920 | Ti4P3 | data_[Ti16P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [7.4250]
_cell_length_b [7.4250]
_cell_length_c [7.4250]
_cell_angle_alpha [90.0000]
_cell_... |
mp-1209848 | Nd2Pd2O5 | data_[Nd4Pd4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [6.6534]
_cell_length_b [6.6534]
_cell_length_c [5.6270]
_c... |
mp-1224067 | HfZrW4 | data_[Hf4Zr4W16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zr 1.3300 1.5500 0.8600
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.6529]
_cell_length_b [7.6529]
_cell_length_c [7.6529]
_ce... |
mp-7564 | Nb3Te4 | data_[Nb6Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.8394]
_cell_length_b [10.8394]
_cell_length_c [3.6631]
_cell_angle_alpha [90.0000]
_ce... |
mp-2678 | VPt | data_[V1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.7043]
_cell_length_b [2.7043]
_cell_length_c [3.9178]
_cell_angle_alpha [90.0000]
_cell_a... |
mp-754572 | BaCa2I6 | data_[Ba2Ca4I12]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.6947]
_cell_length_b [7.6947]
_cell_length_c [14.6954]... |
mp-9435 | La3ZrSb5 | data_[La6Zr2Sb10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zr 1.3300 1.5500 0.8600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [9.6548]
_cell_length_b [9.6548]
_cell_length_c [6.4212... |
mp-1214834 | AlTl(SO4)2 | data_[Al1Tl1S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [4.9277]
_cell_length_b [4.9277]... |
mp-972156 | TbY3 | data_[Tb1Y3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.0534]
_cell_length_b [5.0534]
_cell_length_c [5.0534]
_cell_angle_alpha [90.0000]
_cell_an... |
mp-760321 | VOF | data_[V16O16F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.7729]
_cell_length_b [7.9645]
_cell_length_c [9.7120]
_cell_... |
mp-759601 | MnOF | data_[Mn4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [4.6468]
_cell_length_b [4.6468]
_cell_length_c [6.2749]
_ce... |
mp-675879 | Ag3SI | data_[Ag6S2I2]
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 [P2_1]
_cell_length_a [4.9126]
_cell_length_b [7.1691]
_cell_length_c [7.0229]
_cell_a... |
mp-1173567 | NaLaMgWO6 | data_[Na2La2Mg2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length... |
mp-3183 | DyBRh3 | data_[Dy1B1Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
B 2.0400 0.8500 0.4100
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2075]
_cell_length_b [4.2075]
_cell_length_c [4.2075]
_cel... |
mp-1222162 | Mg4CuO5 | data_[Mg8Cu2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.0079]
_cell_length_b [3.0079]
_cell_length_c [21.2554]
_... |
mp-1209729 | PuVO3 | data_[Pu4V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7613]
_cell_length_b [7.7694]
_cell_length_c [5.4402]
_cell_... |
mp-13542 | ZrGeTe4 | data_[Zr4Ge4Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0266]
_cell_length_b [17.1160]
_cell_length_c [11.1442... |
mp-754035 | Li4Fe2Ni3O10 | data_[Li4Fe2Ni3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0421]
_cell_length_b [5.081... |
mp-18868 | 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-3m1]
_cell_length_a [5.7884]
_cell_length_b [5.78... |
mp-684668 | CaC2 | data_[Ca2C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.4072]
_cell_length_b [5.9043]
_cell_length_c [3.8973]
_cell_angle_alpha [90.0000]
_cell_ang... |
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