Material ID stringlengths 4 10 | Reduced_Formula stringlengths 1 18 | CIF stringlengths 761 5.02k |
|---|---|---|
mp-1206604 | NdCdPd | data_[Nd3Cd3Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cd 1.6900 1.5500 1.0900
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.7552]
_cell_length_b [7.7552]
_cell_length_c [4.0369]
_c... |
mp-1571909 | Li3V5O12 | data_[Li6V10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.8903]
_cell_length_b [8.5250]
_cell_length_c [5.6445]
_cell_... |
mp-1295109 | Mn2OF4 | data_[Mn4O2F8]
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 [P2_1]
_cell_length_a [3.0305]
_cell_length_b [12.3432]
_cell_length_c [5.2859]
_cell_... |
mp-1114456 | Rb2NaScF6 | data_[Rb8Na4Sc4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.7491]
_cell_length_b [8.7... |
mp-2318 | Nb2C | data_[Nb2C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.1479]
_cell_length_b [3.1479]
_cell_length_c [5.0068]
_cell_angle_alpha [90.0000]
_cell_an... |
mp-554921 | Hg(BiS2)2 | data_[Hg4Bi8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5135]
_cell_length_b [4.1049]
_cell_length_c [14.2817]
_c... |
mp-1039249 | MgCd3 | data_[Mg4Cd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0807]
_cell_length_b [7.0807]
_cell_length_c [7.0807]
_cell_angle_alpha [90.0000]
_cell... |
mp-608081 | Rb3Pb4Au | data_[Rb6Pb8Au2]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.1722]
_cell_length_b [15.6719]
_cell_length_c [6.9817]
_c... |
mp-1223808 | In2SnPb | data_[In2Sn1Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.3048]
_cell_length_b [3.3048]
_cell_length_c [10.6079]
_c... |
mp-567809 | AgI | data_[Ag2I2]
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 [P4/nmm]
_cell_length_a [4.5891]
_cell_length_b [4.5891]
_cell_length_c [6.6732]
_cell_angle_alpha [90.0000]
_cell_a... |
mp-28850 | MnAlF5 | data_[Mn4Al4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6344]
_cell_length_b [10.0412]
_cell_length_c [9.7018]
_ce... |
mp-6922 | SiO2 | data_[Si3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [5.1062]
_cell_length_b [5.1062]
_cell_length_c [5.5905]
_cell_angle_alpha [90.0000]
_cell_a... |
mp-6951 | RbCdF3 | data_[Rb1Cd1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.5029]
_cell_length_b [4.5029]
_cell_length_c [4.5029]
_cel... |
mp-21468 | PuIn | data_[Pu1In1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.2161]
_cell_length_b [3.2161]
_cell_length_c [4.9563]
_cell_angle_alpha [90.0000]
_cell... |
mp-1113067 | Cs2ScInCl6 | data_[Cs8Sc4In4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.1554]
_cell_length_b [... |
mp-1106202 | Ce2Zn5Sn | data_[Ce8Zn20Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4311]
_cell_length_b [16.4504]
_cell_length_c [8.9357]
_... |
mp-973951 | Lu2CuRh | data_[Lu8Cu4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Cu 1.9000 1.3500 0.8200
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7578]
_cell_length_b [6.7578]
_cell_length_c [6.7578]
_c... |
mp-557328 | Li3Zn2SbO6 | data_[Li6Zn4Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
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 [5.3198]
_cell_length_b [9.17... |
mp-1185695 | MgAu5 | data_[Mg3Au15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [5.0823]
_cell_length_b [5.0823]
_cell_length_c [14.4657]
_cell_angle_alpha [90.0000]
_cell_... |
mp-23407 | Hg(IO3)2 | data_[Hg2I4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.9707]
_cell_length_b [5.6241]
_cell_length_c [9.1642]
_cell_... |
mp-1104180 | Pr2Te5 | data_[Pr8Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4652]
_cell_length_b [45.0842]
_cell_length_c [4.4648]
_cell_angle_alpha [90.0000]
_cell... |
mp-754332 | LiFe7(OF3)3 | data_[Li1Fe7O3F9]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4496]
_cell_length_b [5.7229]
_... |
mp-1178397 | CsGaO2 | data_[Cs8Ga8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.5086]
_cell_length_b [8.5086]
_cell_length_c [8.5086]
_ce... |
mp-11441 | Hf2Ga3 | data_[Hf16Ga24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [9.4484]
_cell_length_b [13.6563]
_cell_length_c [5.5159]
_cell_angle_alpha [90.0000]
_cel... |
mp-865713 | Li2TlBi | data_[Li8Tl4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1833]
_cell_length_b [7.1833]
_cell_length_c [7.1833]
_c... |
mp-10251 | LiDyO2 | data_[Li4Dy4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Dy 1.2200 1.7500 1.1310
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2688]
_cell_length_b [6.1578]
_cell_length_c [6.3568]
_ce... |
mp-1216980 | U4CuTe12 | data_[U8Cu2Te24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.1854]
_cell_length_b [8.4381]
_cell_length_c [11.2992]
_cel... |
mp-568673 | Y(SiRu)2 | data_[Y2Si4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1876]
_cell_length_b [4.1876]
_cell_length_c [9.5715]
_ce... |
mp-866204 | Pm2SiHg | data_[Pm8Si4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Si 1.9000 1.1000 0.5400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4156]
_cell_length_b [7.4156]
_cell_length_c [7.4156]
_c... |
mp-1221647 | MnCr | data_[Mn2Cr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [2.8286]
_cell_length_b [4.0342]
_cell_length_c [3.9849]
_cell_angle_alpha [90.0000]
_cell_a... |
mp-28189 | FeSeCl7 | data_[Fe2Se2Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6118]
_cell_length_b [8.5304]
_cell_length_c [10.3610]
_ce... |
mp-20174 | Ni3Sn4 | data_[Ni6Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2806]
_cell_length_b [4.0939]
_cell_length_c [5.2705]
_cell_angle_alpha [90.0000]
_cell_... |
mp-1222892 | LaNi5H6 | data_[La1Ni5H6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [5.4109]
_cell_length_b [5.4109]
_cell_length_c [4.0692]
_cell... |
mp-582635 | U6Co | data_[U24Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [10.2138]
_cell_length_b [10.2138]
_cell_length_c [5.1597]
_cell_angle_alpha [90.0000]
_cel... |
mp-1080797 | CsHg | data_[Cs4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4607]
_cell_length_b [7.7377]
_cell_length_c [7.8735]
_cell_angle_alpha [107.0464]
_cell_a... |
mp-27124 | Cu4(BiS2)5 | data_[Cu8Bi10S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/m]
_cell_length_a [17.5855]
_cell_length_b [3.9013]
_cell_length_c [12.9126]
_... |
mp-23175 | Nd4Bi3 | data_[Nd16Bi12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.6957]
_cell_length_b [9.6957]
_cell_length_c [9.6957]
_cell_angle_alpha [90.0000]
_cel... |
mp-865300 | Tm2AgIr | data_[Tm8Ag4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9418]
_cell_length_b [6.9418]
_cell_length_c [6.9418]
_c... |
mp-1183735 | Cs2H4Pd | data_[Cs4H8Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.2729]
_cell_length_b [6.2729]
_cell_length_c [8.9767]
_... |
mp-755138 | NdInO3 | data_[Nd4In4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0038]
_cell_length_b [8.2404]
_cell_length_c [5.6817]
_cel... |
mp-17593 | Ta5Ge3 | data_[Ta20Ge12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.6715]
_cell_length_b [6.6715]
_cell_length_c [12.1155]
_cell_angle_alpha [90.0000]
_c... |
mp-1101621 | As4Pd5Pb | data_[As16Pd20Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9350]
_cell_length_b [6.8161]
_cell_length_c [9.7398]
... |
mvc-8236 | ZnSn2O5 | data_[Zn4Sn8O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9936]
_cell_length_b [10.4944]
_cell_length_c [10.4413]
_c... |
mp-1224391 | Hf4N3 | data_[Hf12N9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1961]
_cell_length_b [3.1961]
_cell_length_c [31.6972]
_cell_angle_alpha [90.0000]
_cell_an... |
mp-1205301 | Y3H | data_[Y12H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [17.3778]
_cell_length_b [3.6746]
_cell_length_c [6.3659]
_cell_angle_alpha [90.0000]
_cell_ang... |
mp-9890 | TaAgO3 | data_[Ta6Ag6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.5757]
_cell_length_b [5.5757]
_cell_length_c [13.9333]
_ce... |
mp-1018138 | VI2 | data_[V1I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1127]
_cell_length_b [4.1127]
_cell_length_c [7.1424]
_cell_angle_alpha [90.0000]
_cell_angl... |
mp-1111963 | Cs2RbScF6 | data_[Cs8Rb4Sc4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.5190]
_cell_length_b [9.5... |
mvc-9638 | CaPr(CoO3)2 | data_[Ca2Pr2Co4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pr 1.1300 1.8500 1.0600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.4384]
_cell_length_b [5.4825... |
mp-1104069 | Y(Ni2As)2 | data_[Y2Ni8As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.2470]
_cell_length_b [7.2470]
_cell_length_c [3.7839]
_... |
mp-12754 | ThPt | data_[Th4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9338]
_cell_length_b [11.2807]
_cell_length_c [4.4831]
_cell_angle_alpha [90.0000]
_cell_... |
mp-1184477 | GdCdAg2 | data_[Gd4Cd4Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0573]
_cell_length_b [7.0573]
_cell_length_c [7.0573]
_c... |
mp-1960 | Li2O | data_[Li8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.6588]
_cell_length_b [4.6588]
_cell_length_c [4.6588]
_cell_angle_alpha [90.0000]
_cell_an... |
mp-1228885 | Ba2V2CuF12 | data_[Ba2V2Cu1F12]
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
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4787]
_cell_length_b [7.0253]
... |
mp-29529 | NaSnP | data_[Na2Sn2P2]
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
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.9259]
_cell_length_b [3.9259]
_cell_length_c [11.7650]
_c... |
mp-1079838 | Dy2CdGe2 | data_[Dy4Cd2Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.3027]
_cell_length_b [7.3027]
_cell_length_c [4.2175]
_... |
mp-561942 | Cs3TaO8 | data_[Cs6Ta2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [7.5412]
_cell_length_b [7.5412]
_cell_length_c [8.4916]
_ce... |
mp-1211922 | K(InGa)2 | data_[K2In4Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.7923]
_cell_length_b [4.7923]
_cell_length_c [11.7819]
_c... |
mp-621852 | La2Ge5Ru3 | data_[La8Ge20Ru12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ge 2.0100 1.2500 0.7700
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [10.0651]
_cell_length_b [12.6136]
_cell_length_c [5.9514]... |
mp-1218844 | Sr2FeCu(PbO3)2 | data_[Sr2Fe1Cu1Pb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_... |
mp-19442 | Mn(Ni3O4)2 | data_[Mn4Ni24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
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 [8.4040]
_cell_length_b [8.4040]
_cell_length_c [8.4040]
_c... |
mp-35746 | Sr(YS2)2 | data_[Sr4Y8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.5481]
_cell_length_b [8.5481]
_cell_length_c [8.5261]
_cell... |
mp-980948 | SrCaIn2 | data_[Sr4Ca4In8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.9511]
_cell_length_b [7.9511]
_cell_length_c [7.9511]
_c... |
mp-567859 | Sm(FeSi)2 | data_[Sm2Fe4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0024]
_cell_length_b [4.0024]
_cell_length_c [9.6294]
_... |
mp-1079229 | Mg3Pd | data_[Mg6Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.6821]
_cell_length_b [4.6821]
_cell_length_c [8.3297]
_cell_angle_alpha [90.0000]
_ce... |
mp-20132 | InHg | data_[In3Hg3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7622]
_cell_length_b [3.7622]
_cell_length_c [13.5139]
_cell_angle_alpha [90.0000]
_cell_... |
mp-6273 | Ba4Na(SbO4)3 | data_[Ba8Na2Sb6O24]
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
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 [8.4131]
_cell_length_b [8.4... |
mp-1289745 | Ba2FeMoO6 | data_[Ba8Fe4Mo4O24]
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
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 [10.0490]
_cell_length_b [5.7... |
mp-1101773 | NdAlAu | data_[Nd4Al4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5584]
_cell_length_b [4.6220]
_cell_length_c [7.7502]
_ce... |
mp-1080570 | CsNiBr3 | data_[Cs2Ni2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ni 1.9100 1.3500 0.7400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.6959]
_cell_length_b [7.6959]
_cell_length_c [6.3364]... |
mp-2954 | Dy(SiAu)2 | data_[Dy2Si4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
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 [4.2676]
_cell_length_b [4.2676]
_cell_length_c [10.2745]
... |
mp-25303 | FePO4 | data_[Fe4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.2745]
_cell_length_b [7.9269]
_cell_length_c [6.4501]
_cell_... |
mp-1190262 | Zr5Sb3Ru | data_[Zr10Sb6Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sb 2.0500 1.4500 0.8300
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.7319]
_cell_length_b [8.7319]
_cell_length_c [5.8996... |
mp-561410 | LiFeMoClO4 | data_[Li2Fe2Mo2Cl2O8]
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
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 [P2_1/m]
_cell_lengt... |
mp-2932 | Y2Si4Mo3 | data_[Y4Si8Mo6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8722]
_cell_length_b [6.9383]
_cell_length_c [6.7599]
_ce... |
mp-755593 | Li4CoO3 | data_[Li16Co4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.0051]
_cell_length_b [5.0964]
_cell_length_c [6.9563]
_cel... |
mp-1205824 | ScTl3F6 | data_[Sc4Tl12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.3487]
_cell_length_b [9.3487]
_cell_length_c [9.3487]
_c... |
mp-1078268 | Pr2BC | data_[Pr8B4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4345]
_cell_length_b [3.7105]
_cell_length_c [9.6656]
_cell_... |
mp-13037 | TmGe2 | data_[Tm4Ge8]
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
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0450]
_cell_length_b [15.7746]
_cell_length_c [3.9002]
_cell_angle_alpha [90.0000]
_cell_... |
mp-1018100 | AlSb | data_[Al2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.4004]
_cell_length_b [4.4004]
_cell_length_c [7.2206]
_cell_angle_alpha [90.0000]
_cell... |
mp-20977 | CuTeO3 | data_[Cu4Te4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0697]
_cell_length_b [7.2005]
_cell_length_c [5.8217]
_cel... |
mp-1225377 | Eu2FeP3Pt7 | data_[Eu4Fe2P6Pt14]
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
P 2.1900 1.0000 0.5500
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.0838]
_cell_length_b [4.0... |
mp-10569 | YbSiIr | data_[Yb4Si4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1902]
_cell_length_b [4.2949]
_cell_length_c [6.9185]
_ce... |
mp-568064 | Dy2Sn5 | data_[Dy4Sn10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.3767]
_cell_length_b [4.4598]
_cell_length_c [19.1661]
_cell_angle_alpha [90.0000]
_cell... |
mp-1219251 | Sm2TiCuO6 | data_[Sm4Ti2Cu2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4491]
_cell_length_b [5.... |
mp-16415 | LaPdO3 | data_[La4Pd4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0353]
_cell_length_b [7.8613]
_cell_length_c [5.6443]
_cel... |
mp-2381 | ErRh | data_[Er1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.3998]
_cell_length_b [3.3998]
_cell_length_c [3.3998]
_cell_angle_alpha [90.0000]
_cell_... |
mp-754915 | NaFeO3 | data_[Na6Fe6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0819]
_cell_length_b [5.0819]
_cell_length_c [15.7909]
_cel... |
mp-1183276 | AlTl2F5 | data_[Al4Tl8F20]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.1662]
_cell_length_b [8.8984]
_cell_length_c [7.5694]
_cel... |
mp-1106338 | Nb2B2Os | data_[Nb8B8Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
B 2.0400 0.8500 0.4100
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [5.9295]
_cell_length_b [5.9295]
_cell_length_c [6.8976]
_ce... |
mp-1094937 | MgCd3 | data_[Mg2Cd6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.2087]
_cell_length_b [10.5709]
_cell_length_c [5.2890]
_cell_angle_alpha [90.0000]
_cell_... |
mp-1226989 | Cd3(GaTe3)2 | data_[Cd6Ga4Te12]
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
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.4266]
_cell_length_b [6.2896]
_cell_length_c [8.9903]
_ce... |
mp-1228521 | Ba2La(FeO3)3 | data_[Ba2La1Fe3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.6425]
_cell_length_b [5.64... |
mp-22391 | Sr3V2O7 | data_[Sr6V4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9775]
_cell_length_b [3.9775]
_cell_length_c [19.9173]
_ce... |
mp-12381 | PrSnRh | data_[Pr3Sn3Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sn 1.9600 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.5316]
_cell_length_b [7.5316]
_cell_length_c [4.2045]
_c... |
mp-504921 | Sc7CBr12 | data_[Sc21C3Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [13.9137]
_cell_length_b [13.9137]
_cell_length_c [9.3206]
_ce... |
mp-1225152 | EuGa3Cu | data_[Eu2Ga6Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.2779]
_cell_length_b [4.2779]
_cell_length_c [10.6207]
_... |
mp-1102443 | CoSbS | data_[Co4Sb4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [5.8437]
_cell_length_b [5.8437]
_cell_length_c [5.8437]
_cel... |
mp-193 | Zr2Cu | data_[Zr4Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.2320]
_cell_length_b [3.2320]
_cell_length_c [11.2235]
_cell_angle_alpha [90.0000]
_cel... |
mp-1228461 | Ba3TiMoO8 | data_[Ba9Ti3Mo3O24]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.0488]
_cell_length_b [6.048... |
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