CIF stringlengths 763 1.71k | n_tokens int64 242 1.01k | material_id stringlengths 4 18 | MACE_embds listlengths 1 144 | condition_vector listlengths 1 3.09k |
|---|---|---|---|---|
data_[Sm1Er1Ni2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Er 1.2400 1.7500 1.0300
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.2474]
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0.260009765625,
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[
2.4445,
1
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[
2.623,
0.0084
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[
2.9586,
0.5075
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[
3.0851,
0.009
],
[
3.1302,
0.0177
],
[
3.4163,
0.0289
],
[
... |
data_[Li4B8P4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0546]
_cell_length_b [9.7817]
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2.0755,
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[
2.0863,
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[
2.2392,
0.0346
],
[
... |
data_[Sm1Ho2Bi1C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ho 1.2300 1.7500 1.0410
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8964]
_cell_length_b [4.8... | 435 | alex<agm005013621> | [
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[
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[
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[
2.1977,
1
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3.1257,
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[
3.5682,
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[
3.6295,
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],
[
4.1377,
0.1531
],
[
... |
data_[Ce1Zn1Ag1P2]
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
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.1705]
_cell_length_b [4.170... | 469 | mp-1226468 | [
[
0.7998046875,
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[
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[
1.9736,
1
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[
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[
2.796,
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[
3.0131,
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[
3.154,
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],
[
3.293,
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],
[
3.4793,
0.0034
],
[
3.5... |
data_[Ba8Ti8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1292]
_cell_length_b [11.0440]
_cell_length_c [6.2050]
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[
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1
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[
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[
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],
[
1... |
data_[Pr1Sm2Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sm 1.1700 1.8500 1.2290
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8523]
_cell_length_b [3.8523]
_cell_length_c [11.8634]
... | 407 | alex<agm003415054> | [
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[
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[
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[
... |
data_[K2Cd3In4Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.8897]
_cell_length_b [4.88... | 537 | alex<agm004524175> | [
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2.0744,
1
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2.3567,
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[
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],
[
... |
data_[Pr2Al1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.3575]
_cell_length_b [5.3575]
_cell_length_c [3.7501]
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[
3.112,
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[
3.3171,
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],... |
data_[Nd2Dy4Er1Tm2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Dy 1.2200 1.7500 1.1310
Er 1.2400 1.7500 1.0300
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9933]
_cell_length_b [6.60... | 468 | alex<agm004569622> | [
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[
1.8937,
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[
1.9201,
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]... |
data_[La12Tl6In3Hg3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tl 1.6200 1.9000 1.3325
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 [5.6055]
_cell_length_b [5.... | 475 | alex<agm004807067> | [
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[
2.236,
1
],
[
2.2418,
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],
[
2.3438,
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],
[
... |
data_[Rb2Ho2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ho 1.2300 1.7500 1.0410
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5861]
_cell_length_b [5.7... | 501 | alex<agm005049151> | [
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1.7734,
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[
1.9829,
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],
[
2.0405,
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],
[... |
data_[Li2Mg1Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.5192]
_cell_length_b [3.5192]
_cell_length_c [6.7441]
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2.525,
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2.6914,
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2.795,
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[
3.1381,
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[
3.3165,
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],
[
... |
data_[Cs8Hg4Rh4Cl24]
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
Rh 2.2800 1.3500 0.7450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4860]
_cell_length_b [... | 443 | alex<agm004472705> | [
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[
2.9354,
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3.1135,
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[
... |
data_[La8Dy4Zn4Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Dy 1.2200 1.7500 1.1310
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3705]
_cell_length_b [... | 605 | alex<agm005160269> | [
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[
1.6081,
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],
[
1.7365,
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],
[
1.7526,
0.144
],... |
data_[Pr4Co1Ge1Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.5107]
_cell_length_b [4.1... | 502 | alex<agm004810107> | [
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1.7585,
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[
1.8354,
0.121
],
[
2.0384,
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],
[
2.0493,
1
],
[
... |
data_[Cu8P4Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
Pt 2.2800 1.3500 0.8050
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_cell_length_b [7.1310]
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2.7865,
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[
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data_[Ni6Pt8Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Pt 2.2800 1.3500 0.8050
Rh 2.2800 1.3500 0.7450
]
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_cell_length_b [3.7728]
_cell_length_c [6.0869]
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2.1786,
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[
2.2094,
0.0084
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data_[Ba2Al4Zn1Si3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
]
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2.2762,
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[
... |
data_[Ca2Zn4Ga3Ge1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-4m2]
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3.121,
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3.1637,
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3.259,
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[
... |
data_[Nd6Dy3Al6Zn6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
]
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2.2379,
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2.3998,
1
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2.6854,
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],
[
... |
data_[Zn4Cu6Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.7811]
_cell_length_b [4.0018]
_cell_length_c [15.6650]
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data_[Tm2Cu4B4C2]
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
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
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3.575,
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[
... |
data_[Hf4Be4Sn2Ru10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Be 1.5700 1.0500 0.5900
Sn 1.9600 1.4500 0.8300
Ru 2.2000 1.3000 0.6610
]
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[
2.4429,
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[
2.6435,
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data_[Nd4Zr4Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Zr 1.3300 1.5500 0.8600
Ir 2.2000 1.3500 0.7650
]
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_cell_length_a [7.5696]
_cell_length_b [7.5696]
_cell_length_c [7.5696]
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4.3131,
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data_[Ho2Si4Ni2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
Pd 2.2000 1.4000 0.8462
]
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2.54,
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3.5555,
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3.9648,
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[
... |
data_[K4Lu4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
F 3.9800 0.5000 0.7050
]
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_cell_length_a [5.7822]
_cell_length_b [5.7822]
_cell_length_c [10.5890]
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[... |
data_[Ce1Er1Sc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Er 1.2400 1.7500 1.0300
Sc 1.3600 1.6000 0.8850
]
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_cell_length_a [3.4499]
_cell_length_b [3.4499]
_cell_length_c [9.3555]
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3.2456,
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[
... |
data_[Ca6Tm4Ta2As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tm 1.2500 1.7500 1.0950
Ta 1.5000 1.4500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0034]
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1.8968,
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1.8986,
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2.1776,
1
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[... |
data_[Mg1Sb2P2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
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1.7411,
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1.751,
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[
1.7853,
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[
... |
data_[Tb1Sm1Mg1Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.4604]
_cell_length_b [3.4... | 432 | alex<agm005193388> | [
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2.6759,
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[
2.898,
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[
2.9768,
0.0534
],
[
... |
data_[Pr8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7269]
_cell_length_b [7.7269]
_cell_length_c [7.7269]
_cell_angle_alpha [90.0000]
_cell... | 312 | mp-946 | [
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[
... |
data_[Tb6Cu45Ir6]
loop_
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_atom_type_ionic_radius
[
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data_[In24S32]
loop_
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[
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
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_cell_length_b [11.1629]
_cell_length_c [11.1629]
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[
... |
data_[Cs8Tl20In12]
loop_
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[
Cs 0.7900 2.6000 1.8100
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data_[Na4Dy1Hg5]
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[
Na 0.9300 1.8000 1.1600
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Hg 2.0000 1.5000 1.2450
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data_[K12Rb4Au6O2]
loop_
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[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
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O 3.4400 0.6000 1.2600
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data_[Rb8Cd6Sn2Br24]
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[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
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Br 2.9600 1.1500 0.8825
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[
... |
data_[Ca2La12Pr4]
loop_
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[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
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data_[K4Re2Hg2O8]
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[
K 0.8200 2.2000 1.5200
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O 3.4400 0.6000 1.2600
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data_[Rb2Li2Fe2Br8]
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[
Rb 0.8200 2.3500 1.6600
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... |
data_[Ca2Y1Hg1O1]
loop_
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_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
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data_[Be16Fe4Pt4]
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[
Be 1.5700 1.0500 0.5900
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_cell_length_b [6.1187]
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data_[Ca2W2N6]
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[
Ca 1.0000 1.8000 1.1400
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N 3.0400 0.6500 0.6300
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_cell_length_b [5.5686]
_cell_length_c [5.9065]
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... |
data_[Tl8In2Pb6]
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[
Tl 1.6200 1.9000 1.3325
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_cell_length_b [5.4316]
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data_[Mg4Sb4Pt4]
loop_
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_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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Pt 2.2800 1.3500 0.8050
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_cell_length_a [6.3560]
_cell_length_b [6.3560]
_cell_length_c [6.3560]
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4.8429,
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[
... |
data_[Na4Hg2As4]
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[
Na 0.9300 1.8000 1.1600
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As 2.1800 1.1500 0.6600
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2.3907,
0.2202
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[
2.6729,
0.5273
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[
2.7691,
0.1962
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data_[Cs2Ga2Sn2O8]
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
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O 3.4400 0.6000 1.2600
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data_[Be4Cd2Pt4]
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[
Be 1.5700 1.0500 0.5900
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data_[La2Pr2Cu2Se8]
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data_[K2Cd4Sb4]
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_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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data_[Cs3K6Sb3]
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[
Cs 0.7900 2.6000 1.8100
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[... |
data_[Tl4Pd8Br24]
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_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
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Br 2.9600 1.1500 0.8825
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data_[Er4Tm2Os2O16]
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_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
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O 3.4400 0.6000 1.2600
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[... |
data_[Rb2Tl5In5]
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_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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In 1.7800 1.5500 0.9400
]
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data_[Pr4Sn2Pd4]
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_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
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]
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2... |
data_[Er1Zn1Rh2]
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_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
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Rh 2.2800 1.3500 0.7450
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data_[Na4Sn5Pb2]
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_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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Pb 2.3300 1.8000 1.1225
]
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_cell_length_b [3.3539]
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data_[In2Hg2Pb4]
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_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
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data_[Rb2Li4Sn4Cl14]
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_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
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data_[La12Cd2Pt4I6]
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[
La 1.1000 1.9500 1.1720
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I 2.6600 1.4000 1.2733
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data_[Pr2Ga1Ag1]
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_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
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Ag 1.9300 1.6000 1.0867
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1.6714,
0.0262
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2.0465,
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[
2.3617,
0.5006
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[
2.3628,
1
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[
2.6405,
0.005
],
[
2.8934,
0.0245
],
[
3.1251,
0.0058
],
[
3.34,
0.1785
],
[
... |
data_[Ho2Er2Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
Ge 2.0100 1.2500 0.7700
]
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_cell_length_b [4.2418]
_cell_length_c [10.6683]
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2.9625,
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3.1752,
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[... |
data_[Mg4Si4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
Pd 2.2000 1.4000 0.8462
]
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_cell_length_b [10.7959]
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2.628,
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[
... |
data_[Cd2Mo2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
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2.8714,
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2.8812,
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[
... |
data_[Te8Au4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
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_cell_length_b [5.3321]
_cell_length_c [12.6438]
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[
... |
data_[Tb4Sc2Al4Rh10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [10.1351]
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0.580078125,
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2.4798,
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2.5369,
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... |
data_[Hf6Ga1Bi2]
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
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.6546]
_cell_length_b [7.6546]
_cell_length_c [3.9643]
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[
... |
data_[Zr4Ga4Fe4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
Rh 2.2800 1.3500 0.7450
]
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[
... |
data_[Zn3Ge3As3P3]
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
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
]
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_cell_length_b [3.9805... | 436 | alex<agm005191086> | [
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3.157,
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[
... |
data_[K1Pb1Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.7988]
_cell_length_b [5.6245]
_cell_length_c [5.8020]
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[
... |
data_[Ca3Sm3Tm6Cd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sm 1.1700 1.8500 1.2290
Tm 1.2500 1.7500 1.0950
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3349]
_cell_length_b [5.... | 477 | alex<agm004796561> | [
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2.3555,
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2.3687,
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],
[... |
data_[Cs6K4H4Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.2189]
_cell_length_b [5.218... | 505 | alex<agm004487628> | [
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1.8766,
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[
1.8909,
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[
... |
data_[Sc1Al1Ga1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
Au 2.5400 1.3500 1.0700
]
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_cell_length_b [4.1... | 432 | alex<agm005214790> | [
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3.062,
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3.1143,
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[
... |
data_[Sm20In8Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
In 1.7800 1.5500 0.9400
Pb 2.3300 1.8000 1.1225
]
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_cell_length_a [8.6070]
_cell_length_b [8.6070]
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2.271,
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2.3085,
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[
... |
data_[Ba2Ca2Ce2Sn2O12]
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
Ce 1.1200 1.8500 1.0800
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
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[
1.6578,
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[
1.6581,
0.0177
],
... |
data_[Ta1Mn1Co1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.8775
Co 1.8800 1.3500 0.7683
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.6986]
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4.0984,
0.0923
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[
4.584,
0.1077
],
[
... |
data_[Dy12Cu4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
Ru 2.2000 1.3000 0.6610
]
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data_[Rb1Na1Os1F6]
loop_
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Rb 0.8200 2.3500 1.6600
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data_[Cd12Rh2Au6]
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[
Cd 1.6900 1.5500 1.0900
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data_[Li4Eu8Sn4]
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_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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Sn 1.9600 1.4500 0.8300
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data_[Ce1Sc2Al3]
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[
Ce 1.1200 1.8500 1.0800
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Al 1.6100 1.2500 0.6750
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... |
data_[Hf4Se2N4]
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[
Hf 1.3000 1.5500 0.8500
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
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data_[Sn2Pb1]
loop_
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_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
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3... |
data_[Pr6Pt2Rh2]
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_atom_type_symbol
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_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
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Rh 2.2800 1.3500 0.7450
]
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_cell_length_b [4.0114]
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[... |
data_[Yb4Sn4Ru4C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
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Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
]
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... |
data_[Gd3Nb3C6]
loop_
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_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Nb 1.6000 1.4500 0.8200
C 2.5500 0.7000 0.3000
]
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_cell_length_b [3.3270]
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data_[Tm1Zn1Cu1]
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_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
]
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_cell_length_b [4.3095]
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4.... |
data_[Nd2Ga4Ru1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
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Pt 2.2800 1.3500 0.8050
]
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data_[Na4Cd12Bi4]
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_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
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data_[Sm3Ho6Er6Mg6]
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_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
Mg 1.3100 1.5000 0.8600
]
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... |
data_[Mg4Ga2Si4Ir10]
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_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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Ir 2.2000 1.3500 0.7650
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data_[K3Y1P2O8]
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_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7039]
_cell_length_b [5.7039]
_c... | 506 | alex<agm004667708> | [
[
-0.040008544921875,
0.1800537109375,
0.04998779296875,
-0.2900390625,
0,
-0.09002685546875,
-0.029998779296875,
0.1400146484375,
-0.1300048828125,
-0.0999755859375,
-0.1800537109375,
0.2099609375,
0.35009765625,
-0.18994140625,
-0.280029296875,
-0.19... | [
[
0.805,
0.2106
],
[
1.272,
0.0676
],
[
1.5053,
0.2256
],
[
1.6099,
0.0143
],
[
2.0518,
0.7654
],
[
2.2031,
0.687
],
[
2.3456,
0.0036
],
[
2.4149,
0.021
],
[
2.6683,
0.0724
],
[
2.7287,
0.0085
],
... |
data_[Y2Ho2Al2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
Al 1.6100 1.2500 0.6750
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.4355]
_cell_length_b [3.764... | 434 | alex<agm005206809> | [
[
0.52978515625,
-0.04998779296875,
-0.029998779296875,
-0.1199951171875,
-0.08001708984375,
-0.08001708984375,
1.1103515625,
0.01000213623046875,
0.1600341796875,
0.18994140625,
-0.3798828125,
0.360107421875,
0.320068359375,
-0.09002685546875,
-0.19995117... | [
[
1.1211,
0.2986
],
[
1.7605,
0.0147
],
[
1.8065,
0.2542
],
[
2.2422,
0.1963
],
[
2.2597,
1
],
[
2.3692,
0.3909
],
[
2.6522,
0.2792
],
[
2.7604,
0.3643
],
[
2.8331,
0.2418
],
[
3.0469,
0.048
],
[
... |
data_[Y1Ho1Hg1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
Hg 2.0000 1.5000 1.2450
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.5789]
_cell_length_b [3.578... | 432 | alex<agm005182981> | [
[
0.5,
-0.04998779296875,
-0.04998779296875,
-0.04998779296875,
-0.04998779296875,
-0.1400146484375,
0.97998046875,
0,
0.09002685546875,
0.1800537109375,
-0.2900390625,
0.27001953125,
0.22998046875,
-0.05999755859375,
-0.1400146484375,
-0.1300048828125... | [
[
0.8519,
0.0913
],
[
1.7038,
0.0082
],
[
1.7556,
0.0112
],
[
1.9514,
0.1075
],
[
2.4465,
1
],
[
2.4828,
0.4922
],
[
2.5558,
0.0244
],
[
2.6249,
0.028
],
[
3.0112,
0.0078
],
[
3.1007,
0.0145
],
[
... |
data_[Zn2In2Hg1Cl6]
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
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0496]
_cell_length_b [7.79... | 501 | alex<agm004576266> | [
[
-0.3798828125,
0.219970703125,
0.1400146484375,
-0.31005859375,
0.1700439453125,
0.0999755859375,
-0.260009765625,
0.22998046875,
-0.409912109375,
0.040008544921875,
-0.1400146484375,
0.219970703125,
0.0200042724609375,
-0.1099853515625,
-0.1700439453125... | [
[
0.8297,
0.0152
],
[
0.949,
0.5791
],
[
1.0852,
0.364
],
[
1.1148,
0.0852
],
[
1.1333,
0.4341
],
[
1.1928,
0.4832
],
[
1.233,
0.5447
],
[
1.3795,
0.5079
],
[
1.4143,
0.4702
],
[
1.5228,
0.8675
],
... |
data_[Sr2Dy1Tm1Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Dy 1.2200 1.7500 1.1310
Tm 1.2500 1.7500 1.0950
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2449]
_cell_length_b [4.1... | 502 | alex<agm004824846> | [
[
0.0999755859375,
0.1400146484375,
0.040008544921875,
-0.18994140625,
0.1199951171875,
-0.1400146484375,
0.300048828125,
0.0999755859375,
-0.07000732421875,
0.01000213623046875,
-0.1099853515625,
0.1600341796875,
0.1400146484375,
-0.1099853515625,
-0.2199... | [
[
0.8942,
0.2099
],
[
1.7583,
0.0431
],
[
1.7597,
0.0212
],
[
1.7884,
0.0431
],
[
1.8322,
0.0724
],
[
1.8346,
0.0361
],
[
2.1038,
1
],
[
2.1038,
0.4997
],
[
2.285,
0.007
],
[
2.2879,
0.0036
],
[
... |
data_[Zn8Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [2.8404]
_cell_length_b [20.6244]
_cell_length_c [4.5011]
_cell_angle_alpha [90.0000]
_cell_... | 374 | alex<agm003293695> | [
[
-0.60009765625,
0.2099609375,
0.1600341796875,
-0.43994140625,
-0.0999755859375,
0.1500244140625,
-0.2099609375,
0.2099609375,
-0.04998779296875,
-0.07000732421875,
-0.25,
0.1800537109375,
0.1600341796875,
-0.1400146484375,
-0.1700439453125,
-0.17004... | [
[
0.6093,
0.0034
],
[
1.2186,
0.0876
],
[
1.853,
0.7277
],
[
2.233,
0.1701
],
[
2.3935,
0.0076
],
[
2.4372,
0.4132
],
[
2.6334,
0.2464
],
[
2.6858,
0.2702
],
[
2.7708,
1
],
[
2.7918,
0.603
],
[
... |
data_[Ce2Sm2Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sm 1.1700 1.8500 1.2290
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.8989]
_cell_length_b [4.7862]
_cell_length_c [8.1211]
_ce... | 370 | alex<agm003611436> | [
[
0.58984375,
-0.199951171875,
-0.1500244140625,
-0.1500244140625,
0.0200042724609375,
-0.0200042724609375,
0.89990234375,
-0.07000732421875,
0.1800537109375,
0.040008544921875,
-0.35009765625,
0.320068359375,
0.330078125,
-0.0999755859375,
-0.2900390625,
... | [
[
1.5238,
0.2287
],
[
1.5474,
0.0449
],
[
1.7876,
0.0138
],
[
2.0292,
0.2116
],
[
2.0785,
0.3227
],
[
2.2179,
1
],
[
2.3211,
0.2959
],
[
2.5913,
0.8451
],
[
2.6256,
0.4925
],
[
2.6666,
0.0837
],
[... |
data_[In2Sn6Pb12]
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 [P2_1/m]
_cell_length_a [11.3907]
_cell_length_b [4.6780]
_cell_length_c [11.4174... | 609 | alex<agm003574956> | [
[
-0.0200042724609375,
0.01000213623046875,
0.1099853515625,
-0.300048828125,
-0.040008544921875,
0.1199951171875,
0.1300048828125,
0.07000732421875,
-0.1400146484375,
-0.07000732421875,
-0.18994140625,
0.1800537109375,
0.199951171875,
-0.05999755859375,
-... | [
[
0.5517,
0.0031
],
[
0.7729,
0.0238
],
[
1.1008,
0.0098
],
[
1.1034,
0.0083
],
[
1.2393,
0.0186
],
[
1.241,
0.0086
],
[
1.452,
0.0166
],
[
1.5458,
0.0088
],
[
1.5496,
0.0128
],
[
1.556,
0.0134
],
... |
data_[Ba4Sr8Bi6H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.2537]
_cell_length_b [5.2... | 472 | alex<agm004490475> | [
[
0.280029296875,
0.1400146484375,
0.029998779296875,
-0.239990234375,
0.07000732421875,
-0.040008544921875,
0.2900390625,
0.08001708984375,
-0.300048828125,
0.040008544921875,
-0.1199951171875,
0.219970703125,
0.1400146484375,
-0.09002685546875,
-0.160034... | [
[
0.4563,
0.0055
],
[
0.9126,
0.0075
],
[
1.2175,
0.3719
],
[
1.3688,
0.0832
],
[
1.6527,
0.0508
],
[
1.6913,
0.2369
],
[
1.7518,
0.2621
],
[
1.8251,
0.0801
],
[
1.9218,
0.0725
],
[
1.9952,
0.3953
]... |
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