Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | BaNiP2O7 | data_[Ba2Ni2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3441]
_cell_length_b [7.4882]
_cell_length_c [7.6866]
_cell_angle_alpha [102.2996]
_cell_angle_beta [91.7443]
_cell_angle_gamma [95.0621]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaNiP2O7]
_chemical_formula_sum '[Ba2 Ni2 P4 O14]'
_cell_volume [298.9864]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3026 0.7211 0.0652 1
Ni Ni1 2 0.3186 0.8795 0.5982 1
P P2 2 0.1913 0.2298 0.2182 1
P P3 2 0.2063 0.3024 0.6018 1
O O4 2 0.0661 0.8817 0.7895 1
O O5 2 0.0670 0.7793 0.3926 1
O O6 2 0.2014 0.3481 0.0798 1
O O7 2 0.2311 0.3683 0.4139 1
O O8 2 0.2895 0.4653 0.7491 1
O O9 2 0.3943 0.1503 0.5906 1
O O10 2 0.4124 0.1077 0.2021 1
] | 3.332 | 0.0 | 0.5733 | 0.0 |
MP | SrGaH5 | data_[Sr4Ga4H20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7062]
_cell_length_b [4.7235]
_cell_length_c [8.8682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrGaH5]
_chemical_formula_sum '[Sr4 Ga4 H20]'
_cell_volume [364.6912]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0062 0.2500 0.1817 1
Ga Ga1 4 0.1665 0.2500 0.5846 1
H H2 8 0.2262 0.5249 0.6708 1
H H3 4 0.0164 0.7500 0.4020 1
H H4 4 0.0185 0.2500 0.9127 1
H H5 4 0.2173 0.2500 0.4111 1
] | 3.394 | 0.0 | 0.5778 | 0.0 |
MP | La2HfNiO6 | data_[La8Hf4Ni4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Hf 1.3000 1.5500 0.8500
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 [8.0584]
_cell_length_b [8.0584]
_cell_length_c [8.0584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [La2HfNiO6]
_chemical_formula_sum '[La8 Hf4 Ni4 O24]'
_cell_volume [523.2949]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.2500 0.2500 0.2500 1
Hf Hf1 4 0.0000 0.0000 0.5000 1
Ni Ni2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2480 1
] | 2.043 | 0.188 | 0.4599 | 0.1491 |
MP | ErCu(WO4)2 | data_[Er2Cu2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.0817]
_cell_length_b [5.9845]
_cell_length_c [10.9848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7087]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [ErCu(WO4)2]
_chemical_formula_sum '[Er2 Cu2 W4 O16]'
_cell_volume [303.4772]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0000 0.3341 0.2500 1
Cu Cu1 2 0.5000 0.2839 0.7500 1
W W2 4 0.2378 0.1690 0.9890 1
O O3 4 0.1617 0.0896 0.6107 1
O O4 4 0.2165 0.3657 0.1122 1
O O5 4 0.2687 0.3610 0.8635 1
O O6 4 0.3394 0.1146 0.4028 1
] | 1.088 | 0.038 | 0.3304 | 0.0438 |
MP | K2NiF6 | data_[K8Ni4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2398]
_cell_length_b [8.2398]
_cell_length_c [8.2398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2NiF6]
_chemical_formula_sum '[K8 Ni4 F24]'
_cell_volume [559.4273]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
F F2 24 0.0000 0.0000 0.2188 1
] | 2.36 | 0.0 | 0.4923 | 0.0 |
MP | LiVH2OF5 | data_[Li4V4H8O4F20]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.4204]
_cell_length_b [6.4635]
_cell_length_c [7.7712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiVH2OF5]
_chemical_formula_sum '[Li4 V4 H8 O4 F20]'
_cell_volume [471.7183]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2263 0.5141 0.2555 1
V V1 2 0.0000 0.2318 0.0000 1
V V2 2 0.0000 0.7665 0.5000 1
H H3 4 0.0349 0.8308 0.9074 1
H H4 4 0.0375 0.1682 0.4085 1
O O5 2 0.0000 0.0814 0.5000 1
O O6 2 0.0000 0.9171 0.0000 1
F F7 4 0.1064 0.2510 0.2191 1
F F8 4 0.1094 0.7966 0.7105 1
F F9 4 0.1667 0.1993 0.8948 1
F F10 4 0.1688 0.7563 0.3869 1
F F11 2 0.0000 0.4841 0.5000 1
F F12 2 0.0000 0.5169 0.0000 1
] | 1.969 | 0.032 | 0.4517 | 0.0383 |
MP | LiSnPt2 | data_[Li2Sn2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.0092]
_cell_length_b [11.0252]
_cell_length_c [15.5915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiSnPt2]
_chemical_formula_sum '[Li2 Sn2 Pt4]'
_cell_volume [1720.5666]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Sn Sn1 2 0.0000 0.5000 0.5000 1
Pt Pt2 4 0.2423 0.5000 0.5000 1
] | 0.159 | 2.069 | 0.0913 | 0.6673 |
MP | Na2(NiO2)5 | data_[Na2Ni5O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [4.9013]
_cell_length_b [6.5285]
_cell_length_c [7.0968]
_cell_angle_alpha [113.1449]
_cell_angle_beta [96.5238]
_cell_angle_gamma [103.8441]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2(NiO2)5]
_chemical_formula_sum '[Na2 Ni5 O10]'
_cell_volume [197.1797]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3814 0.7727 0.2718 1
Ni Ni1 2 0.2009 0.9013 0.8963 1
Ni Ni2 2 0.3988 0.2995 0.3028 1
Ni Ni3 1 0.0000 0.5000 0.5000 1
O O4 2 0.0929 0.4072 0.2373 1
O O5 2 0.1119 0.0011 0.1762 1
O O6 2 0.3139 0.8177 0.6287 1
O O7 2 0.3271 0.3998 0.5740 1
O O8 2 0.4959 0.2088 0.0377 1
] | 0.072 | 0.008 | 0.05 | 0.0128 |
MP | Li4Fe2C4SO16 | data_[Li32Fe16C32S8O128]
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
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [13.0488]
_cell_length_b [13.2930]
_cell_length_c [14.2108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Li4Fe2C4SO16]
_chemical_formula_sum '[Li32 Fe16 C32 S8 O128]'
_cell_volume [2464.9947]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.0000 0.2025 0.5000 1
Li Li1 16 0.0458 0.2500 0.7500 1
Fe Fe2 16 0.1250 0.1250 0.1250 1
C C3 32 0.0977 0.0943 0.9137 1
S S4 8 0.0000 0.0000 0.5000 1
O O5 32 0.0252 0.3395 0.5981 1
O O6 32 0.0682 0.4329 0.9431 1
O O7 32 0.0932 0.1509 0.2635 1
O O8 32 0.1099 0.0243 0.8514 1
] | 1.572 | 0.069 | 0.4034 | 0.0698 |
MP | IO2F | data_[I4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.6282]
_cell_length_b [5.7784]
_cell_length_c [7.9661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [IO2F]
_chemical_formula_sum '[I4 O8 F4]'
_cell_volume [259.0751]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
I I0 4 0.1967 0.6051 0.1615 1
O O1 4 0.0600 0.9418 0.2585 1
O O2 4 0.0923 0.6620 0.9528 1
F F3 4 0.1328 0.6705 0.5875 1
] | 2.895 | 0.0 | 0.5398 | 0.0 |
MP | LiScS2 | data_[Li3Sc3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6901]
_cell_length_b [3.6901]
_cell_length_c [18.2407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiScS2]
_chemical_formula_sum '[Li3 Sc3 S6]'
_cell_volume [215.1037]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.0000 1
Sc Sc1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2468 1
] | 1.486 | 0.0 | 0.3917 | 0.0 |
MP | Cu2SiS3 | data_[Cu8Si4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.3487]
_cell_length_b [11.1724]
_cell_length_c [6.3369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cu2SiS3]
_chemical_formula_sum '[Cu8 Si4 S12]'
_cell_volume [426.6001]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.4755 0.4154 0.9794 1
Cu Cu1 4 0.4967 0.2551 0.5026 1
Cu Cu2 4 0.4994 0.0875 0.0008 1
S S3 4 0.1107 0.0759 0.8551 1
S S4 4 0.1147 0.2386 0.3818 1
S S5 4 0.1251 0.4157 0.8830 1
] | 0.88 | 0.009 | 0.2922 | 0.014 |
MP | AlTlO2 | data_[Al8Tl8O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.0854]
_cell_length_b [8.0854]
_cell_length_c [8.0854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [AlTlO2]
_chemical_formula_sum '[Al8 Tl8 O16]'
_cell_volume [528.5803]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.0000 0.0000 0.0000 1
Tl Tl1 8 0.0000 0.0000 0.5000 1
O O2 16 0.1250 0.1250 0.1250 1
] | 2.197 | 0.028 | 0.4761 | 0.0345 |
MP | Li2MnV3O8 | data_[Li24Mn12V36O96]
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 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [11.9797]
_cell_length_b [11.9797]
_cell_length_c [14.7083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li2MnV3O8]
_chemical_formula_sum '[Li24 Mn12 V36 O96]'
_cell_volume [1828.0322]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0003 0.2493 0.1227 1
Li Li1 9 0.1678 0.8319 0.5835 1
Li Li2 3 0.0000 0.0000 0.2491 1
Li Li3 3 0.0000 0.0000 0.6288 1
Mn Mn4 9 0.1671 0.3361 0.3317 1
Mn Mn5 3 0.0000 0.0000 0.0015 1
V V6 9 0.0830 0.6685 0.7918 1
V V7 9 0.0848 0.9149 0.7932 1
V V8 9 0.1630 0.0744 0.4598 1
V V9 9 0.1662 0.3354 0.9562 1
O O10 9 0.0063 0.5215 0.3867 1
O O11 9 0.0145 0.7567 0.8712 1
O O12 9 0.0185 0.2445 0.8738 1
O O13 9 0.0713 0.1561 0.5273 1
O O14 9 0.0817 0.8938 0.0391 1
O O15 9 0.0979 0.4121 0.0406 1
O O16 9 0.0982 0.6837 0.0474 1
O O17 9 0.1521 0.0771 0.7226 1
O O18 9 0.1592 0.8206 0.1932 1
O O19 9 0.1880 0.1062 0.2114 1
O O20 3 0.0000 0.0000 0.3850 1
O O21 3 0.0000 0.0000 0.8624 1
] | 1.514 | 0.01 | 0.3956 | 0.0152 |
MP | Sc2TlOs | data_[Sc4Tl2Os2]
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
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.5163]
_cell_length_b [12.5215]
_cell_length_c [17.3889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc2TlOs]
_chemical_formula_sum '[Sc4 Tl2 Os2]'
_cell_volume [2289.7735]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.2134 0.0000 0.0000 1
Tl Tl1 2 0.0000 0.5000 0.5000 1
Os Os2 2 0.0000 0.0000 0.0000 1
] | 0.098 | 2.62 | 0.0634 | 0.7449 |
MP | Li3CuS2 | data_[Li48Cu16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [11.2578]
_cell_length_b [11.2578]
_cell_length_c [11.2578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Li3CuS2]
_chemical_formula_sum '[Li48 Cu16 S32]'
_cell_volume [1426.7834]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 48 0.1228 0.1269 0.6240 1
Cu Cu1 16 0.1271 0.3729 0.6271 1
S S2 24 0.0000 0.2500 0.2471 1
S S3 8 0.0000 0.0000 0.0000 1
] | 2.053 | 0.018 | 0.4609 | 0.0243 |
MP | SrMo5O8 | data_[Sr4Mo20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4094]
_cell_length_b [9.5483]
_cell_length_c [10.8102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrMo5O8]
_chemical_formula_sum '[Sr4 Mo20 O32]'
_cell_volume [816.9261]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2839 0.0220 0.0321 1
Mo Mo1 4 0.0075 0.1446 0.5869 1
Mo Mo2 4 0.1944 0.1299 0.3649 1
Mo Mo3 4 0.2075 0.6393 0.2275 1
Mo Mo4 4 0.3956 0.6430 0.0187 1
Mo Mo5 4 0.4103 0.1333 0.6908 1
O O6 4 0.0022 0.7441 0.0936 1
O O7 4 0.0234 0.5037 0.2405 1
O O8 4 0.1941 0.7305 0.3998 1
O O9 4 0.2113 0.2294 0.1954 1
O O10 4 0.3744 0.7333 0.6773 1
O O11 4 0.3908 0.5102 0.3367 1
O O12 4 0.3965 0.2417 0.5099 1
O O13 4 0.4104 0.5009 0.8642 1
] | 1.39 | 0.245 | 0.3781 | 0.1808 |
MP | Li4V3Fe3(TeO8)2 | data_[Li4V3Fe3Te2O16]
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
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9458]
_cell_length_b [6.0222]
_cell_length_c [10.2318]
_cell_angle_alpha [89.4869]
_cell_angle_beta [89.8317]
_cell_angle_gamma [61.1166]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V3Fe3(TeO8)2]
_chemical_formula_sum '[Li4 V3 Fe3 Te2 O16]'
_cell_volume [320.7823]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0014 0.9915 0.4847 1
Li Li1 1 0.0066 0.9974 0.9947 1
Li Li2 1 0.3242 0.3315 0.9011 1
Li Li3 1 0.6699 0.6734 0.4068 1
V V4 1 0.2005 0.6425 0.2270 1
V V5 1 0.3405 0.8126 0.7203 1
V V6 1 0.8273 0.8271 0.7151 1
Fe Fe7 1 0.1600 0.1805 0.2193 1
Fe Fe8 1 0.6580 0.1672 0.2150 1
Fe Fe9 1 0.8363 0.3375 0.7117 1
Te Te10 1 0.3433 0.3069 0.4937 1
Te Te11 1 0.6789 0.6629 0.0082 1
O O12 1 0.0012 0.0053 0.8099 1
O O13 1 0.0157 0.9817 0.3031 1
O O14 1 0.0274 0.4911 0.3326 1
O O15 1 0.1266 0.7163 0.6118 1
O O16 1 0.1707 0.1430 0.5961 1
O O17 1 0.3124 0.3487 0.1079 1
O O18 1 0.3363 0.8341 0.1069 1
O O19 1 0.4724 0.5172 0.3338 1
O O20 1 0.4734 0.0430 0.3567 1
O O21 1 0.4891 0.5241 0.8134 1
O O22 1 0.5190 0.9776 0.8157 1
O O23 1 0.6627 0.6695 0.6087 1
O O24 1 0.6834 0.1505 0.5943 1
O O25 1 0.8395 0.3281 0.0962 1
O O26 1 0.8519 0.8196 0.1000 1
O O27 1 0.9712 0.5191 0.8230 1
] | 1.364 | 0.062 | 0.3743 | 0.0643 |
MP | RbNaCr2O7 | data_[Rb8Na8Cr16O56]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.1221]
_cell_length_b [11.2338]
_cell_length_c [10.1307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbNaCr2O7]
_chemical_formula_sum '[Rb8 Na8 Cr16 O56]'
_cell_volume [1490.5875]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1487 0.1840 0.5862 1
Rb Rb1 4 0.4170 0.0086 0.2612 1
Na Na2 4 0.1521 0.5763 0.5160 1
Na Na3 4 0.2819 0.6562 0.1792 1
Cr Cr4 4 0.0034 0.5959 0.2459 1
Cr Cr5 4 0.1579 0.6037 0.8861 1
Cr Cr6 4 0.3359 0.1356 0.8908 1
Cr Cr7 4 0.4394 0.7304 0.4691 1
O O8 4 0.0317 0.2248 0.3148 1
O O9 4 0.0432 0.5185 0.8642 1
O O10 4 0.0442 0.0782 0.1099 1
O O11 4 0.1281 0.5813 0.2612 1
O O12 4 0.1287 0.7206 0.9708 1
O O13 4 0.2026 0.6397 0.7438 1
O O14 4 0.2437 0.5255 0.9719 1
O O15 4 0.2588 0.0941 0.0042 1
O O16 4 0.3037 0.2314 0.3393 1
O O17 4 0.3315 0.6796 0.5201 1
O O18 4 0.3324 0.0422 0.7670 1
O O19 4 0.4361 0.7285 0.3070 1
O O20 4 0.4590 0.6344 0.0220 1
O O21 4 0.4631 0.1329 0.9643 1
] | 2.67 | 0.004 | 0.5208 | 0.0073 |
MP | SiO2 | data_[Si48O96]
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/mmm]
_cell_length_a [22.9282]
_cell_length_b [22.9282]
_cell_length_c [9.8337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si48 O96]'
_cell_volume [4476.9839]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 24 0.0745 0.4667 0.1541 1
Si Si1 24 0.1977 0.5307 0.3376 1
O O2 24 0.1315 0.4722 0.2593 1
O O3 12 0.0000 0.4046 0.1971 1
O O4 12 0.0722 0.5361 0.1590 1
O O5 12 0.0939 0.4552 0.0000 1
O O6 12 0.1849 0.5180 0.5000 1
O O7 12 0.2112 0.6056 0.2978 1
O O8 12 0.2628 0.5255 0.2907 1
] | 5.595 | 0.037 | 0.7014 | 0.0429 |
MP | Li3VPCO7 | data_[Li12V4P4C4O28]
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
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6165]
_cell_length_b [8.5089]
_cell_length_c [9.9782]
_cell_angle_alpha [85.0983]
_cell_angle_beta [89.4290]
_cell_angle_gamma [89.0704]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3VPCO7]
_chemical_formula_sum '[Li12 V4 P4 C4 O28]'
_cell_volume [559.6140]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0178 0.7216 0.3608 1
Li Li1 1 0.2564 0.9005 0.6094 1
Li Li2 1 0.2583 0.9017 0.1175 1
Li Li3 1 0.4785 0.7196 0.3613 1
Li Li4 1 0.4860 0.7190 0.8919 1
Li Li5 1 0.5296 0.2831 0.6228 1
Li Li6 1 0.5345 0.2835 0.1271 1
Li Li7 1 0.7402 0.6526 0.1229 1
Li Li8 1 0.7468 0.0924 0.3772 1
Li Li9 1 0.7488 0.1082 0.8920 1
Li Li10 1 0.9665 0.2809 0.1268 1
Li Li11 1 0.9704 0.2828 0.6221 1
V V12 1 0.2505 0.3288 0.3967 1
V V13 1 0.2507 0.3306 0.8968 1
V V14 1 0.7475 0.6708 0.5990 1
V V15 1 0.9910 0.7409 0.8878 1
P P16 1 0.2442 0.5922 0.6398 1
P P17 1 0.2543 0.5880 0.1407 1
P P18 1 0.7495 0.4082 0.3602 1
P P19 1 0.7501 0.4135 0.8597 1
C C20 1 0.2498 0.0351 0.3472 1
C C21 1 0.2518 0.0375 0.8472 1
C C22 1 0.7541 0.9655 0.6521 1
C C23 1 0.7591 0.9574 0.1442 1
O O24 1 0.0635 0.6855 0.0922 1
O O25 1 0.0646 0.6956 0.5829 1
O O26 1 0.2290 0.5740 0.7987 1
O O27 1 0.2452 0.8904 0.8185 1
O O28 1 0.2492 0.8892 0.3197 1
O O29 1 0.2494 0.5670 0.2979 1
O O30 1 0.2496 0.1488 0.2510 1
O O31 1 0.2501 0.4241 0.5918 1
O O32 1 0.2513 0.0738 0.4706 1
O O33 1 0.2536 0.0732 0.9706 1
O O34 1 0.2565 0.1495 0.7509 1
O O35 1 0.2571 0.4215 0.0888 1
O O36 1 0.4297 0.6921 0.5926 1
O O37 1 0.4361 0.6911 0.0917 1
O O38 1 0.5684 0.3115 0.9116 1
O O39 1 0.5684 0.3064 0.4164 1
O O40 1 0.7441 0.5785 0.9141 1
O O41 1 0.7457 0.9295 0.5294 1
O O42 1 0.7458 0.5763 0.4089 1
O O43 1 0.7501 0.4249 0.2045 1
O O44 1 0.7507 0.1059 0.1717 1
O O45 1 0.7511 0.4328 0.7022 1
O O46 1 0.7521 0.8477 0.2414 1
O O47 1 0.7534 0.1085 0.6858 1
O O48 1 0.7599 0.8467 0.7462 1
O O49 1 0.7727 0.9241 0.0187 1
O O50 1 0.9331 0.3066 0.4161 1
O O51 1 0.9334 0.3102 0.9118 1
] | 0.569 | 0.083 | 0.223 | 0.0805 |
MP | MgCrH22O15 | data_[Mg2Cr2H44O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8394]
_cell_length_b [7.0431]
_cell_length_c [17.5796]
_cell_angle_alpha [87.5853]
_cell_angle_beta [89.3262]
_cell_angle_gamma [63.0379]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgCrH22O15]
_chemical_formula_sum '[Mg2 Cr2 H44 O30]'
_cell_volume [754.0839]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Mg Mg1 1 0.0000 0.0000 0.5000 1
Cr Cr2 2 0.4082 0.3208 0.2024 1
H H3 2 0.0272 0.5679 0.7063 1
H H4 2 0.0424 0.0354 0.1554 1
H H5 2 0.0638 0.7549 0.2450 1
H H6 2 0.0775 0.9194 0.3444 1
H H7 2 0.1070 0.6006 0.0679 1
H H8 2 0.1234 0.1891 0.1097 1
H H9 2 0.1510 0.2610 0.9256 1
H H10 2 0.1632 0.0367 0.7587 1
H H11 2 0.2003 0.6672 0.5997 1
H H12 2 0.2274 0.2403 0.4762 1
H H13 2 0.2414 0.5527 0.4381 1
H H14 2 0.2459 0.5810 0.7293 1
H H15 2 0.2804 0.4243 0.3639 1
H H16 2 0.2853 0.1372 0.5599 1
H H17 2 0.2999 0.8810 0.3849 1
H H18 2 0.3430 0.2972 0.6556 1
H H19 2 0.3965 0.3654 0.8547 1
H H20 2 0.3987 0.6859 0.5592 1
H H21 2 0.4312 0.8139 0.0396 1
H H22 2 0.4320 0.1306 0.8430 1
H H23 2 0.4429 0.7638 0.9523 1
H H24 2 0.4573 0.0559 0.6825 1
O O25 2 0.0027 0.0882 0.7529 1
O O26 2 0.0170 0.2629 0.9489 1
O O27 2 0.0472 0.1003 0.1049 1
O O28 2 0.1495 0.8971 0.3951 1
O O29 2 0.1694 0.5540 0.6863 1
O O30 2 0.1939 0.1517 0.5144 1
O O31 2 0.2091 0.4538 0.2649 1
O O32 2 0.2423 0.7201 0.5519 1
O O33 2 0.3007 0.3388 0.1168 1
O O34 2 0.3135 0.4068 0.4195 1
O O35 2 0.3402 0.8261 0.9942 1
O O36 2 0.3931 0.2402 0.8814 1
O O37 2 0.4168 0.5765 0.8015 1
O O38 2 0.4386 0.1527 0.6370 1
O O39 2 0.4558 0.9386 0.7698 1
] | 3.138 | 0.007 | 0.5589 | 0.0115 |
MP | KMnO2 | data_[K12Mn12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3105]
_cell_length_b [11.5532]
_cell_length_c [10.3729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8133]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KMnO2]
_chemical_formula_sum '[K12 Mn12 O24]'
_cell_volume [753.5808]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0664 0.1036 0.1185 1
K K1 4 0.1898 0.5410 0.4152 1
K K2 2 0.0755 0.7500 0.1761 1
K K3 2 0.1700 0.2500 0.4247 1
Mn Mn4 4 0.3627 0.5009 0.7304 1
Mn Mn5 4 0.4838 0.6250 0.0123 1
Mn Mn6 2 0.3570 0.7500 0.7198 1
Mn Mn7 2 0.3787 0.2500 0.7281 1
O O8 4 0.1617 0.6213 0.6695 1
O O9 4 0.1918 0.1278 0.6576 1
O O10 4 0.3080 0.0019 0.9410 1
O O11 4 0.4227 0.6222 0.2291 1
O O12 4 0.4324 0.1263 0.2690 1
O O13 2 0.2938 0.7500 0.9459 1
O O14 2 0.3147 0.2500 0.9435 1
] | 1.883 | 0.0 | 0.4419 | 0.0 |
MP | Nd2Mn3(SbS3)4 | data_[Nd4Mn6Sb8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.9582]
_cell_length_b [3.8861]
_cell_length_c [14.8740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3326]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd2Mn3(SbS3)4]
_chemical_formula_sum '[Nd4 Mn6 Sb8 S24]'
_cell_volume [929.3541]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2406 0.0000 0.1373 1
Mn Mn1 4 0.1981 0.0000 0.3787 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
Sb Sb3 4 0.0392 0.5000 0.8155 1
Sb Sb4 4 0.1067 0.0000 0.5486 1
S S5 4 0.0578 0.0000 0.1978 1
S S6 4 0.0892 0.5000 0.6510 1
S S7 4 0.1009 0.5000 0.0225 1
S S8 4 0.1571 0.5000 0.4527 1
S S9 4 0.1688 0.0000 0.8964 1
S S10 4 0.2425 0.5000 0.2919 1
] | 0.151 | 0.027 | 0.0879 | 0.0335 |
MP | Li5Fe4(Si3O10)2 | data_[Li5Fe4Si6O20]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4315]
_cell_length_b [5.4459]
_cell_length_c [16.9286]
_cell_angle_alpha [90.2033]
_cell_angle_beta [94.8295]
_cell_angle_gamma [119.4458]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Fe4(Si3O10)2]
_chemical_formula_sum '[Li5 Fe4 Si6 O20]'
_cell_volume [433.9188]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3911 0.5794 0.2471 1
Li Li1 1 0.4912 0.6667 0.5529 1
Li Li2 1 0.4998 0.3329 0.4426 1
Li Li3 1 0.5017 0.8466 0.0475 1
Li Li4 1 0.6166 0.4340 0.7696 1
Fe Fe5 1 0.1804 0.0033 0.5796 1
Fe Fe6 1 0.1924 0.1783 0.0815 1
Fe Fe7 1 0.7974 0.0010 0.4104 1
Fe Fe8 1 0.8147 0.8118 0.9124 1
Si Si9 1 0.0046 0.1366 0.7492 1
Si Si10 1 0.1468 0.6804 0.4048 1
Si Si11 1 0.1569 0.4632 0.9018 1
Si Si12 1 0.8480 0.3314 0.6023 1
Si Si13 1 0.8567 0.5183 0.0973 1
Si Si14 1 0.9976 0.8632 0.2490 1
O O15 1 0.0866 0.1878 0.9558 1
O O16 1 0.1363 0.6289 0.5900 1
O O17 1 0.1485 0.9471 0.4546 1
O O18 1 0.1579 0.5166 0.0925 1
O O19 1 0.1877 0.1347 0.1970 1
O O20 1 0.2004 0.7819 0.3109 1
O O21 1 0.2092 0.1022 0.6913 1
O O22 1 0.2327 0.3862 0.8155 1
O O23 1 0.4228 0.6473 0.4359 1
O O24 1 0.4486 0.7386 0.9383 1
O O25 1 0.5594 0.3383 0.5674 1
O O26 1 0.5652 0.2272 0.0662 1
O O27 1 0.7610 0.8837 0.2948 1
O O28 1 0.7960 0.8650 0.7966 1
O O29 1 0.8182 0.5767 0.1890 1
O O30 1 0.8229 0.2718 0.6991 1
O O31 1 0.8473 0.0565 0.5596 1
O O32 1 0.8497 0.3900 0.4092 1
O O33 1 0.8793 0.7928 0.0493 1
O O34 1 0.8812 0.5077 0.8909 1
] | 1.469 | 0.048 | 0.3894 | 0.0526 |
MP | TlPO3 | data_[Tl8P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [7.7938]
_cell_length_b [7.7938]
_cell_length_c [11.3795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [TlPO3]
_chemical_formula_sum '[Tl8 P8 O24]'
_cell_volume [691.2338]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.0000 0.1667 1
Tl Tl1 4 0.0000 0.5000 0.2797 1
P P2 8 0.1531 0.7832 0.5320 1
O O3 8 0.0538 0.1971 0.5518 1
O O4 8 0.1252 0.6937 0.9620 1
O O5 8 0.1971 0.2275 0.3465 1
] | 3.673 | 0.0 | 0.5969 | 0.0 |
MP | CaCO3 | data_[Ca6C6O18]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.0513]
_cell_length_b [5.0513]
_cell_length_c [17.3039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [CaCO3]
_chemical_formula_sum '[Ca6 C6 O18]'
_cell_volume [382.3690]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0000 0.0000 0.0000 1
C C1 6 0.0000 0.0000 0.2500 1
O O2 18 0.0000 0.2573 0.7500 1
] | 4.999 | 0.0 | 0.6731 | 0.0 |
MP | Na2CaVP2O9 | data_[Na8Ca4V4P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6773]
_cell_length_b [6.6554]
_cell_length_c [10.1796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na2CaVP2O9]
_chemical_formula_sum '[Na8 Ca4 V4 P8 O36]'
_cell_volume [723.3817]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2140 0.0030 0.6338 1
Ca Ca1 4 0.0605 0.2500 0.9124 1
V V2 4 0.0333 0.2500 0.3085 1
P P3 4 0.0901 0.7500 0.3642 1
P P4 4 0.1778 0.7500 0.9168 1
O O5 8 0.0129 0.5656 0.3091 1
O O6 8 0.1234 0.5647 0.9869 1
O O7 4 0.0909 0.7500 0.5163 1
O O8 4 0.1112 0.2500 0.1672 1
O O9 4 0.1433 0.7500 0.7690 1
O O10 4 0.1770 0.2500 0.4346 1
O O11 4 0.2249 0.7500 0.3079 1
] | 2.575 | 0.0 | 0.5124 | 0.0 |
MP | NaPrTi2O6 | data_[Na2Pr2Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.7535]
_cell_length_b [5.5132]
_cell_length_c [5.4842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [NaPrTi2O6]
_chemical_formula_sum '[Na2 Pr2 Ti4 O12]'
_cell_volume [234.4309]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.2342 0.9967 1
Pr Pr1 2 0.0000 0.7203 0.5090 1
Ti Ti2 4 0.2494 0.2462 0.5007 1
O O3 4 0.2131 0.9682 0.7179 1
O O4 4 0.2156 0.4773 0.7718 1
O O5 2 0.0000 0.2619 0.4386 1
O O6 2 0.0000 0.7590 0.0749 1
] | 2.119 | 0.01 | 0.468 | 0.0152 |
MP | Li3Fe4SnO8 | data_[Li6Fe8Sn2O16]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4117]
_cell_length_b [6.1668]
_cell_length_c [6.2469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.7235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Fe4SnO8]
_chemical_formula_sum '[Li6 Fe8 Sn2 O16]'
_cell_volume [325.6271]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.2500 0.2500 0.5000 1
Fe Fe3 2 0.0000 0.0000 0.0000 1
Fe Fe4 2 0.0000 0.5000 0.5000 1
Sn Sn5 2 0.0000 0.5000 0.0000 1
O O6 8 0.0066 0.2491 0.7753 1
O O7 4 0.2439 0.5000 0.2631 1
O O8 4 0.2466 0.0000 0.2471 1
] | 1.129 | 0.034 | 0.3374 | 0.0402 |
MP | Ca(GaS2)2 | data_[Ca4Ga8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [6.0322]
_cell_length_b [10.2036]
_cell_length_c [10.2415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Ca(GaS2)2]
_chemical_formula_sum '[Ca4 Ga8 S16]'
_cell_volume [630.3620]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.5000 0.2500 1
Ga Ga1 8 0.0018 0.2354 0.0000 1
S S2 8 0.2280 0.4195 0.5000 1
S S3 8 0.2500 0.2500 0.1700 1
] | 2.628 | 0.017 | 0.5171 | 0.0232 |
MP | WN6 | data_[W2N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [9.3955]
_cell_length_b [22.0614]
_cell_length_c [63.4198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [WN6]
_chemical_formula_sum '[W2 N12]'
_cell_volume [13145.4860]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 2 0.0000 0.0000 0.0000 1
N N1 8 0.0622 0.0955 0.0000 1
N N2 4 0.0000 0.0000 0.1770 1
] | 0.615 | 2.41 | 0.2344 | 0.7171 |
MP | VTeO4 | data_[V4Te4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1399]
_cell_length_b [5.0415]
_cell_length_c [12.8017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3767]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VTeO4]
_chemical_formula_sum '[V4 Te4 O16]'
_cell_volume [318.2750]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.3873 0.2264 0.4329 1
Te Te1 4 0.1760 0.1964 0.1666 1
O O2 4 0.0569 0.1096 0.8359 1
O O3 4 0.2567 0.5501 0.9831 1
O O4 4 0.3690 0.0482 0.0683 1
O O5 4 0.4364 0.0790 0.2982 1
] | 0.103 | 0.006 | 0.0659 | 0.0101 |
MP | MnZn(Br2O3)2 | data_[Mn4Zn4Br16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.8657]
_cell_length_b [14.6691]
_cell_length_c [10.6901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [MnZn(Br2O3)2]
_chemical_formula_sum '[Mn4 Zn4 Br16 O24]'
_cell_volume [1547.0790]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.5000 1
Mn Mn1 2 0.0000 0.5000 0.5000 1
Zn Zn2 4 0.1574 0.3272 0.0000 1
Br Br3 8 0.2411 0.1038 0.3440 1
Br Br4 4 0.0566 0.1912 0.0000 1
Br Br5 4 0.2354 0.4686 0.0000 1
O O6 8 0.0895 0.5766 0.3537 1
O O7 8 0.1410 0.0081 0.3508 1
O O8 4 0.0128 0.8847 0.5000 1
O O9 4 0.1282 0.4241 0.5000 1
] | 0.002 | 0.487 | 0.0029 | 0.2907 |
MP | Mg4SiGe | data_[Mg12Si3Ge3]
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
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5211]
_cell_length_b [4.5211]
_cell_length_c [22.1275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg4SiGe]
_chemical_formula_sum '[Mg12 Si3 Ge3]'
_cell_volume [391.7030]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 6 0.0000 0.0000 0.1247 1
Mg Mg1 6 0.0000 0.0000 0.3747 1
Si Si2 3 0.0000 0.0000 0.0000 1
Ge Ge3 3 -0.0000 -0.0000 0.5000 1
] | 0.005 | 0.0 | 0.0061 | 0.0 |
MP | Ba7MnFe6F34 | data_[Ba14Mn2Fe12F68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3352]
_cell_length_b [11.5920]
_cell_length_c [7.8467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1873]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba7MnFe6F34]
_chemical_formula_sum '[Ba14 Mn2 Fe12 F68]'
_cell_volume [1541.2554]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1425 0.3024 0.2963 1
Ba Ba1 4 0.2376 0.5000 0.8750 1
Ba Ba2 2 0.0000 0.0000 0.0000 1
Mn Mn3 2 0.0000 0.5000 0.5000 1
Fe Fe4 8 0.1096 0.2434 0.7993 1
Fe Fe5 4 0.1719 0.0000 0.5400 1
F F6 8 0.0002 0.2105 0.7972 1
F F7 8 0.0858 0.3613 0.6108 1
F F8 8 0.1076 0.1219 0.6166 1
F F9 8 0.1210 0.3685 0.9668 1
F F10 8 0.1329 0.1310 0.9939 1
F F11 8 0.2209 0.2623 0.8037 1
F F12 8 0.2356 0.1179 0.4549 1
F F13 4 0.0684 0.5000 0.3138 1
F F14 4 0.1084 0.0000 0.3059 1
F F15 4 0.2486 0.5000 0.2402 1
] | 2.111 | 0.0 | 0.4672 | 0.0 |
MP | YV2BiO8 | data_[Y2V4Bi2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [7.3155]
_cell_length_b [7.3155]
_cell_length_c [6.4381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [YV2BiO8]
_chemical_formula_sum '[Y2 V4 Bi2 O16]'
_cell_volume [344.5504]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.5000 0.7500 1
V V1 2 0.0000 0.0000 0.5000 1
V V2 2 0.0000 0.5000 0.2500 1
Bi Bi3 2 0.0000 0.0000 0.0000 1
O O4 8 0.0000 0.1861 0.6701 1
O O5 8 0.0000 0.3197 0.0731 1
] | 2.939 | 0.005 | 0.5434 | 0.0088 |
MP | VH8C10N3Cl4 | data_[V4H32C40N12Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1954]
_cell_length_b [16.2609]
_cell_length_c [12.8565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6042]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VH8C10N3Cl4]
_chemical_formula_sum '[V4 H32 C40 N12 Cl16]'
_cell_volume [1459.2115]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.4989 0.1673 0.2604 1
H H1 4 0.0134 0.0141 0.1112 1
H H2 4 0.0307 0.1648 0.7397 1
H H3 4 0.1310 0.0412 0.3279 1
H H4 4 0.2203 0.0785 0.5031 1
H H5 4 0.2953 0.1111 0.7115 1
H H6 4 0.2961 0.6837 0.9451 1
H H7 4 0.3228 0.5593 0.5506 1
H H8 4 0.4742 0.1237 0.0194 1
C C9 4 0.0041 0.1490 0.6495 1
C C10 4 0.0138 0.5594 0.2418 1
C C11 4 0.0786 0.6139 0.0826 1
C C12 4 0.0802 0.5445 0.3641 1
C C13 4 0.1076 0.1009 0.5167 1
C C14 4 0.1346 0.5973 0.2096 1
C C15 4 0.1494 0.1192 0.6341 1
C C16 4 0.1784 0.6601 0.9530 1
C C17 4 0.2653 0.5686 0.4532 1
C C18 4 0.3788 0.6053 0.4153 1
N N19 4 0.2189 0.6434 0.0667 1
N N20 4 0.2997 0.1770 0.1231 1
N N21 4 0.3163 0.6187 0.2969 1
Cl Cl22 4 0.0985 0.1788 0.9945 1
Cl Cl23 4 0.3600 0.7089 0.7371 1
Cl Cl24 4 0.3762 0.2132 0.3719 1
Cl Cl25 4 0.4482 0.0288 0.2804 1
] | 1.532 | 0.247 | 0.398 | 0.1818 |
MP | MnFe2P2O11 | data_[Mn4Fe8P8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [Pna2_1]
_cell_length_a [9.5462]
_cell_length_b [9.6740]
_cell_length_c [7.9209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [MnFe2P2O11]
_chemical_formula_sum '[Mn4 Fe8 P8 O44]'
_cell_volume [731.4937]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1167 0.2924 0.8600 1
Fe Fe1 4 0.0021 0.7488 0.9988 1
Fe Fe2 4 0.1201 0.7919 0.6375 1
P P3 4 0.1072 0.9569 0.2847 1
P P4 4 0.1076 0.4618 0.2154 1
O O5 4 0.0249 0.8597 0.4128 1
O O6 4 0.0292 0.3666 0.0826 1
O O7 4 0.0464 0.6113 0.2094 1
O O8 4 0.0568 0.1084 0.2968 1
O O9 4 0.0864 0.9056 0.1033 1
O O10 4 0.0881 0.4045 0.3955 1
O O11 4 0.1495 0.7206 0.8573 1
O O12 4 0.1546 0.2248 0.6504 1
O O13 4 0.2343 0.9621 0.6748 1
O O14 4 0.2345 0.4500 0.8314 1
O O15 4 0.2441 0.2049 0.9893 1
] | 0.003 | 0.202 | 0.004 | 0.1572 |
MP | CaTaNO2 | data_[Ca4Ta4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [7.8579]
_cell_length_b [5.5967]
_cell_length_c [5.7150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CaTaNO2]
_chemical_formula_sum '[Ca4 Ta4 N4 O8]'
_cell_volume [251.3376]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.2679 0.5375 1
Ca Ca1 2 0.5000 0.2423 0.4507 1
Ta Ta2 4 0.2541 0.2346 0.9880 1
N N3 4 0.2960 0.0357 0.7163 1
O O4 4 0.2020 0.4624 0.2961 1
O O5 2 0.0000 0.1680 0.9820 1
O O6 2 0.5000 0.3467 0.0291 1
] | 1.655 | 0.011 | 0.4142 | 0.0164 |
MP | V2Cd(PO5)2 | data_[V16Cd8P16O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [11.6049]
_cell_length_b [16.2331]
_cell_length_c [7.2731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [V2Cd(PO5)2]
_chemical_formula_sum '[V16 Cd8 P16 O80]'
_cell_volume [1370.1179]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 16 0.1143 0.1199 0.6094 1
Cd Cd1 8 0.0000 0.0000 0.9994 1
P P2 16 0.0004 0.2083 0.9941 1
O O3 16 0.0018 0.4161 0.9913 1
O O4 16 0.0128 0.1503 0.8278 1
O O5 16 0.0145 0.3468 0.6650 1
O O6 16 0.1062 0.2333 0.4716 1
O O7 16 0.1094 0.2645 0.0150 1
] | 1.787 | 0.013 | 0.4306 | 0.0188 |
MP | MnSb3XeF23 | data_[Mn4Sb12Xe4F92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9481]
_cell_length_b [16.2131]
_cell_length_c [11.3999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnSb3XeF23]
_chemical_formula_sum '[Mn4 Sb12 Xe4 F92]'
_cell_volume [2023.5184]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
Sb Sb1 8 0.2031 0.5122 0.2945 1
Sb Sb2 4 0.0032 0.2500 0.0413 1
Xe Xe3 4 0.0519 0.2500 0.4542 1
F F4 8 0.0021 0.1293 0.0430 1
F F5 8 0.0643 0.6657 0.5978 1
F F6 8 0.0809 0.5421 0.4032 1
F F7 8 0.0841 0.5203 0.1652 1
F F8 8 0.1375 0.1661 0.5471 1
F F9 8 0.1613 0.1019 0.3158 1
F F10 8 0.1756 0.5217 0.6859 1
F F11 8 0.1760 0.0031 0.9222 1
F F12 8 0.2469 0.6243 0.2732 1
F F13 4 0.0363 0.7500 0.1196 1
F F14 4 0.0379 0.2500 0.2078 1
F F15 4 0.0539 0.7500 0.4084 1
F F16 4 0.1667 0.7500 0.9181 1
F F17 4 0.1732 0.2500 0.0125 1
] | 0.716 | 0.019 | 0.2579 | 0.0254 |
MP | Sm2NbInO7 | data_[Sm8Nb4In4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Nb 1.6000 1.4500 0.8200
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4244]
_cell_length_b [7.6470]
_cell_length_c [10.6533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Sm2NbInO7]
_chemical_formula_sum '[Sm8 Nb4 In4 O28]'
_cell_volume [604.8380]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0000 0.5000 1
Sm Sm1 4 0.2500 0.2500 0.2500 1
Nb Nb2 4 0.0000 0.0000 0.0000 1
In In3 4 0.2500 0.2500 0.7500 1
O O4 16 0.2004 0.0260 0.8752 1
O O5 4 0.0000 0.2500 0.0620 1
O O6 4 0.0000 0.2500 0.3711 1
O O7 4 0.0000 0.2500 0.6457 1
] | 2.651 | 0.036 | 0.5192 | 0.042 |
MP | MgVRu2 | data_[Mg2V2Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5227]
_cell_length_b [11.9505]
_cell_length_c [17.4962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MgVRu2]
_chemical_formula_sum '[Mg2 V2 Ru4]'
_cell_volume [1991.0847]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
V V1 2 0.0000 0.5000 0.5000 1
Ru Ru2 4 0.2147 0.5000 0.5000 1
] | 0.135 | 2.993 | 0.0808 | 0.79 |
MP | Li2TiV3O8 | data_[Li8Ti4V12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.3554]
_cell_length_b [8.5052]
_cell_length_c [8.5206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li2TiV3O8]
_chemical_formula_sum '[Li8 Ti4 V12 O32]'
_cell_volume [605.5149]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0041 0.9970 0.4981 1
Li Li1 4 0.2490 0.7505 0.2492 1
Ti Ti2 4 0.1198 0.1260 0.1221 1
V V3 4 0.1262 0.8738 0.8758 1
V V4 4 0.1281 0.6217 0.6241 1
V V5 4 0.1317 0.3730 0.3738 1
O O6 4 0.1068 0.8892 0.1160 1
O O7 4 0.1129 0.6099 0.3808 1
O O8 4 0.1135 0.1171 0.8926 1
O O9 4 0.1170 0.3857 0.6079 1
O O10 4 0.1287 0.3581 0.1380 1
O O11 4 0.1325 0.1385 0.3614 1
O O12 4 0.1431 0.8621 0.6392 1
O O13 4 0.1453 0.6283 0.8692 1
] | 1.237 | 0.006 | 0.355 | 0.0101 |
MP | KCaP3H4O11 | data_[K8Ca8P24H32O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9137]
_cell_length_b [12.8260]
_cell_length_c [20.5617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KCaP3H4O11]
_chemical_formula_sum '[K8 Ca8 P24 H32 O88]'
_cell_volume [2086.8933]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0131 0.7306 0.3367 1
K K1 4 0.2630 0.5505 0.1657 1
Ca Ca2 4 0.0003 0.6963 0.5869 1
Ca Ca3 4 0.4914 0.7455 0.8755 1
P P4 4 0.1681 0.6138 0.9791 1
P P5 4 0.2111 0.1111 0.5169 1
P P6 4 0.2992 0.5042 0.3614 1
P P7 4 0.3145 0.6716 0.7168 1
P P8 4 0.3161 0.1857 0.7818 1
P P9 4 0.3313 0.5078 0.6171 1
H H10 4 0.0497 0.5739 0.4637 1
H H11 4 0.0875 0.1319 0.2980 1
H H12 4 0.1225 0.1309 0.0501 1
H H13 4 0.1311 0.0357 0.2562 1
H H14 4 0.3538 0.1091 0.3633 1
H H15 4 0.3722 0.5109 0.8622 1
H H16 4 0.3986 0.6624 0.5153 1
H H17 4 0.4135 0.1986 0.9944 1
O O18 4 0.0114 0.1394 0.0286 1
O O19 4 0.0250 0.0925 0.5477 1
O O20 4 0.0355 0.0788 0.2698 1
O O21 4 0.1537 0.0350 0.9007 1
O O22 4 0.1624 0.6563 0.0473 1
O O23 4 0.1812 0.7328 0.6811 1
O O24 4 0.1932 0.2394 0.8257 1
O O25 4 0.2110 0.1971 0.4672 1
O O26 4 0.2312 0.5755 0.5712 1
O O27 4 0.2460 0.0032 0.4786 1
O O28 4 0.2545 0.6687 0.9252 1
O O29 4 0.2973 0.1074 0.1196 1
O O30 4 0.3045 0.2016 0.7097 1
O O31 4 0.3076 0.0597 0.7927 1
O O32 4 0.3094 0.6170 0.3436 1
O O33 4 0.3121 0.5504 0.6917 1
O O34 4 0.3146 0.6672 0.7895 1
O O35 4 0.3282 0.1189 0.5745 1
O O36 4 0.4011 0.0519 0.3381 1
O O37 4 0.4716 0.0326 0.8982 1
O O38 4 0.4811 0.6821 0.4826 1
O O39 4 0.4959 0.7149 0.6909 1
] | 5.41 | 0.041 | 0.6929 | 0.0465 |
MP | Ba3Al2B10H4O23 | data_[Ba24Al16B80H32O184]
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
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [7.3037]
_cell_length_b [46.3309]
_cell_length_c [12.3049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ba3Al2B10H4O23]
_chemical_formula_sum '[Ba24 Al16 B80 H32 O184]'
_cell_volume [4163.8305]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.1218 0.0941 0.0035 1
Ba Ba1 8 0.0000 0.0000 0.7412 1
Al Al2 16 0.1022 0.3316 0.9296 1
B B3 16 0.0068 0.4026 0.7621 1
B B4 16 0.0656 0.1683 0.0467 1
B B5 16 0.0858 0.2213 0.3761 1
B B6 16 0.0892 0.0878 0.4490 1
B B7 16 0.1173 0.0181 0.0241 1
H H8 16 0.0138 0.2174 0.6384 1
H H9 16 0.0578 0.2976 0.4677 1
O O10 16 0.0010 0.4067 0.2837 1
O O11 16 0.0073 0.0383 0.0963 1
O O12 16 0.0159 0.2878 0.2128 1
O O13 16 0.0165 0.1662 0.1651 1
O O14 16 0.0248 0.2486 0.3483 1
O O15 16 0.0295 0.2950 0.9403 1
O O16 16 0.0365 0.0881 0.5545 1
O O17 16 0.0514 0.4086 0.8704 1
O O18 16 0.0556 0.1985 0.0075 1
O O19 16 0.0737 0.3494 0.4825 1
O O20 16 0.1109 0.1495 0.4354 1
O O21 8 0.0000 0.0000 0.9573 1
] | 4.971 | 0.0 | 0.6717 | 0.0 |
MP | K2InAgBr6 | data_[K8In4Ag4Br24]
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
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0893]
_cell_length_b [11.0893]
_cell_length_c [11.0893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2InAgBr6]
_chemical_formula_sum '[K8 In4 Ag4 Br24]'
_cell_volume [1363.6938]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
Br Br3 24 0.0000 0.0000 0.2452 1
] | 0.188 | 0.06 | 0.1034 | 0.0626 |
MP | RbNd(MoO4)2 | data_[Rb4Nd4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nd 1.1400 1.8500 1.2765
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.2655]
_cell_length_b [18.9936]
_cell_length_c [8.4352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [RbNd(MoO4)2]
_chemical_formula_sum '[Rb4 Nd4 Mo8 O32]'
_cell_volume [843.6155]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2313 0.7500 1
Nd Nd1 4 0.0000 0.0072 0.2500 1
Mo Mo2 8 0.0239 0.3990 0.0189 1
O O3 8 0.0981 0.3130 0.4734 1
O O4 8 0.2276 0.4000 0.8480 1
O O5 8 0.2365 0.4087 0.1877 1
O O6 8 0.2432 0.4626 0.5043 1
] | 3.699 | 0.0 | 0.5986 | 0.0 |
MP | Hg2P3Br | data_[Hg8P12Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.1718]
_cell_length_b [9.1392]
_cell_length_c [7.9437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Hg2P3Br]
_chemical_formula_sum '[Hg8 P12 Br4]'
_cell_volume [593.2705]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 8 0.2169 0.3281 0.3929 1
P P1 8 0.1117 0.0159 0.0777 1
P P2 4 0.0000 0.1786 0.2500 1
Br Br3 4 0.0000 0.3864 0.7500 1
] | 0.938 | 0.005 | 0.3034 | 0.0088 |
MP | K2Al2Si2O9 | data_[K8Al8Si8O36]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.5620]
_cell_length_b [9.6636]
_cell_length_c [10.0093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [K2Al2Si2O9]
_chemical_formula_sum '[K8 Al8 Si8 O36]'
_cell_volume [924.8861]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0237 0.4544 0.1298 1
K K1 4 0.1985 0.7580 0.8639 1
Al Al2 4 0.1199 0.1031 0.6971 1
Al Al3 4 0.1300 0.6303 0.4706 1
Si Si4 4 0.1480 0.4292 0.7314 1
Si Si5 4 0.2009 0.0851 0.0020 1
O O6 4 0.0423 0.5195 0.8276 1
O O7 4 0.0508 0.1319 0.0618 1
O O8 4 0.0597 0.7787 0.1335 1
O O9 4 0.0803 0.2795 0.6931 1
O O10 4 0.1820 0.7956 0.5275 1
O O11 4 0.1858 0.5131 0.5939 1
O O12 4 0.1965 0.0435 0.8439 1
O O13 4 0.2042 0.5873 0.3139 1
O O14 4 0.2410 0.0611 0.5699 1
] | 0.531 | 0.139 | 0.2133 | 0.1192 |
MP | Ho(CuS)3 | data_[Ho6Cu18S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
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 [6.7134]
_cell_length_b [6.7134]
_cell_length_c [19.0372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ho(CuS)3]
_chemical_formula_sum '[Ho6 Cu18 S18]'
_cell_volume [743.0506]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 6 0.0000 0.0000 0.1666 1
Cu Cu1 18 0.0000 0.3354 0.6226 1
S S2 18 0.0000 0.3327 0.7504 1
] | 1.491 | 0.0 | 0.3924 | 0.0 |
MP | CsPr2Cl7 | data_[Cs8Pr16Cl56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pr 1.1300 1.8500 1.0600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.1576]
_cell_length_b [9.8510]
_cell_length_c [16.9909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsPr2Cl7]
_chemical_formula_sum '[Cs8 Pr16 Cl56]'
_cell_volume [2537.0364]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0690 0.2500 0.0692 1
Cs Cs1 4 0.0845 0.7500 0.5978 1
Pr Pr2 8 0.2443 0.0265 0.3392 1
Pr Pr3 4 0.0130 0.2500 0.7560 1
Pr Pr4 4 0.2119 0.2500 0.5611 1
Cl Cl5 8 0.0721 0.0076 0.2686 1
Cl Cl6 8 0.0851 0.0743 0.8787 1
Cl Cl7 8 0.1695 0.0758 0.6971 1
Cl Cl8 8 0.2222 0.5199 0.5044 1
Cl Cl9 4 0.0260 0.2500 0.5861 1
Cl Cl10 4 0.1208 0.7500 0.1237 1
Cl Cl11 4 0.1330 0.2500 0.4048 1
Cl Cl12 4 0.1599 0.7500 0.9198 1
Cl Cl13 4 0.1939 0.7500 0.3446 1
Cl Cl14 4 0.2487 0.7500 0.7319 1
] | 4.379 | 0.0 | 0.6401 | 0.0 |
MP | H5CNO2 | data_[H10C2N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [3.9061]
_cell_length_b [4.7236]
_cell_length_c [9.1825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H5CNO2]
_chemical_formula_sum '[H10 C2 N2 O4]'
_cell_volume [169.2101]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.1443 0.2641 0.5245 1
H H1 2 0.1636 0.0927 0.9956 1
H H2 2 0.4945 0.4546 0.7706 1
H H3 2 0.8360 0.0365 0.5838 1
H H4 2 0.8553 0.1069 0.4010 1
C C5 2 0.4996 0.3707 0.1894 1
N N6 2 0.9996 0.0811 0.4999 1
O O7 2 0.3802 0.4222 0.0608 1
O O8 2 0.6241 0.1347 0.2329 1
] | 5.025 | 0.049 | 0.6744 | 0.0535 |
MP | Bi3O4F | data_[Bi12O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0667]
_cell_length_b [12.6006]
_cell_length_c [11.5731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Bi3O4F]
_chemical_formula_sum '[Bi12 O16 F4]'
_cell_volume [593.0446]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 8 0.0000 0.3667 0.5931 1
Bi Bi1 4 0.0000 0.3308 0.2500 1
O O2 8 0.0000 0.2244 0.0983 1
O O3 4 0.0000 0.2468 0.7500 1
O O4 4 0.0000 0.4614 0.7500 1
F F5 4 0.0000 0.0000 0.0000 1
] | 2.153 | 0.074 | 0.4716 | 0.0737 |
MP | Cs2KInI6 | data_[Cs8K4In4I24]
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
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.6771]
_cell_length_b [12.6771]
_cell_length_c [12.6771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KInI6]
_chemical_formula_sum '[Cs8 K4 In4 I24]'
_cell_volume [2037.3349]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2323 1
] | 1.263 | 0.056 | 0.359 | 0.0594 |
MP | KBaAl3Si5O16 | data_[K1Ba1Al3Si5O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3080]
_cell_length_b [7.8911]
_cell_length_c [7.9303]
_cell_angle_alpha [113.2131]
_cell_angle_beta [103.7919]
_cell_angle_gamma [103.7305]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KBaAl3Si5O16]
_chemical_formula_sum '[K1 Ba1 Al3 Si5 O16]'
_cell_volume [379.0240]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.8744 0.7139 0.7217 1
Ba Ba1 1 0.1407 0.2738 0.2887 1
Al Al2 1 0.2214 0.1940 0.8239 1
Al Al3 1 0.2234 0.8242 0.1935 1
Al Al4 1 0.6499 0.1772 0.4121 1
Si Si5 1 0.3457 0.5894 0.8243 1
Si Si6 1 0.3480 0.8282 0.5908 1
Si Si7 1 0.6531 0.4102 0.1753 1
Si Si8 1 0.7703 0.8027 0.1653 1
Si Si9 1 0.7746 0.1769 0.8092 1
O O10 1 0.2252 0.9614 0.6828 1
O O11 1 0.2289 0.6816 0.9623 1
O O12 1 0.2594 0.3475 0.7132 1
O O13 1 0.2664 0.7173 0.3507 1
O O14 1 0.3052 0.6354 0.6344 1
O O15 1 0.3867 0.0724 0.3134 1
O O16 1 0.4073 0.3165 0.0667 1
O O17 1 0.5929 0.6888 0.9422 1
O O18 1 0.5956 0.9523 0.6971 1
O O19 1 0.7300 0.3810 0.3681 1
O O20 1 0.7402 0.6526 0.2611 1
O O21 1 0.7517 0.2820 0.6719 1
O O22 1 0.7644 0.3089 0.0257 1
O O23 1 0.7688 0.0165 0.3045 1
O O24 1 0.9842 0.8471 0.1330 1
O O25 1 0.9917 0.1482 0.8679 1
] | 4.715 | 0.01 | 0.6585 | 0.0152 |
MP | Mn5(PO5)4 | data_[Mn20P16O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.1206]
_cell_length_b [9.0282]
_cell_length_c [9.2534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn5(PO5)4]
_chemical_formula_sum '[Mn20 P16 O80]'
_cell_volume [1416.8846]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.1763 0.0209 0.8934 1
Mn Mn1 8 0.1810 0.4413 0.8222 1
Mn Mn2 4 0.0000 0.1078 0.2500 1
P P3 8 0.0783 0.1850 0.6219 1
P P4 8 0.1568 0.2495 0.1511 1
O O5 8 0.0014 0.2621 0.8843 1
O O6 8 0.0714 0.2525 0.1836 1
O O7 8 0.0811 0.0475 0.7350 1
O O8 8 0.0852 0.1149 0.4704 1
O O9 8 0.0892 0.4805 0.8462 1
O O10 8 0.1512 0.2767 0.6806 1
O O11 8 0.1658 0.2197 0.9870 1
O O12 8 0.1957 0.4046 0.1816 1
O O13 8 0.2069 0.1298 0.2441 1
O O14 8 0.2453 0.4606 0.4589 1
] | 0.375 | 0.188 | 0.169 | 0.1491 |
MP | Hg | data_[Hg3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5401]
_cell_length_b [3.5401]
_cell_length_c [23.2891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Hg]
_chemical_formula_sum '[Hg3]'
_cell_volume [252.7649]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 3 0.0000 0.0000 0.0000 1
] | 1.761 | 0.228 | 0.4274 | 0.1716 |
MP | Er10Ti6O27 | data_[Er20Ti12O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.7474]
_cell_length_b [7.5667]
_cell_length_c [12.1258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Er10Ti6O27]
_chemical_formula_sum '[Er20 Ti12 O54]'
_cell_volume [1084.1805]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.2466 0.2359 0.0182 1
Er Er1 4 0.4921 0.2424 0.7510 1
Er Er2 4 0.4997 0.2214 0.2469 1
Er Er3 2 0.2324 0.5000 0.2431 1
Er Er4 2 0.2406 0.5000 0.7498 1
Er Er5 2 0.2543 0.0000 0.7544 1
Er Er6 2 0.4949 0.5000 0.4798 1
Ti Ti7 4 0.2608 0.2444 0.5002 1
Ti Ti8 2 0.0024 0.5000 0.4897 1
Ti Ti9 2 0.0026 0.0000 0.0034 1
Ti Ti10 2 0.0088 0.5000 0.9839 1
Ti Ti11 2 0.2609 0.0000 0.2802 1
O O12 4 0.0515 0.2659 0.9533 1
O O13 4 0.0789 0.3064 0.4561 1
O O14 4 0.1768 0.1834 0.3140 1
O O15 4 0.1820 0.2350 0.8158 1
O O16 4 0.2902 0.2761 0.6606 1
O O17 4 0.3315 0.2873 0.2294 1
O O18 4 0.4276 0.2957 0.5536 1
O O19 4 0.4297 0.3364 0.0651 1
O O20 2 0.0477 0.5000 0.1618 1
O O21 2 0.0571 0.5000 0.6575 1
O O22 2 0.1753 0.0000 0.0990 1
O O23 2 0.1756 0.0000 0.5492 1
O O24 2 0.1943 0.5000 0.0441 1
O O25 2 0.2570 0.5000 0.4377 1
O O26 2 0.3341 0.0000 0.4661 1
O O27 2 0.3489 0.0000 0.9704 1
O O28 2 0.4201 0.0000 0.3071 1
O O29 2 0.4337 0.0000 0.8004 1
O O30 2 0.4369 0.5000 0.8314 1
] | 1.776 | 0.213 | 0.4292 | 0.1634 |
MP | Y2Ge2O7 | data_[Y8Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8475]
_cell_length_b [6.8690]
_cell_length_c [12.4064]
_cell_angle_alpha [93.8519]
_cell_angle_beta [92.9679]
_cell_angle_gamma [92.6161]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Y2Ge2O7]
_chemical_formula_sum '[Y8 Ge8 O28]'
_cell_volume [580.7274]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0456 0.3319 0.1126 1
Y Y1 2 0.1110 0.0808 0.3564 1
Y Y2 2 0.3147 0.8316 0.1189 1
Y Y3 2 0.3663 0.2300 0.6307 1
Ge Ge4 2 0.1447 0.6142 0.3777 1
Ge Ge5 2 0.1685 0.1470 0.8864 1
Ge Ge6 2 0.3899 0.7351 0.6028 1
Ge Ge7 2 0.4860 0.6677 0.8362 1
O O8 2 0.0010 0.3363 0.9176 1
O O9 2 0.0081 0.0203 0.1833 1
O O10 2 0.0386 0.2250 0.5823 1
O O11 2 0.0704 0.3958 0.3033 1
O O12 2 0.2251 0.9190 0.6225 1
O O13 2 0.2446 0.0965 0.0182 1
O O14 2 0.2915 0.7168 0.9185 1
O O15 2 0.2936 0.7868 0.3113 1
O O16 2 0.2957 0.5596 0.4930 1
O O17 2 0.3411 0.4922 0.1174 1
O O18 2 0.3664 0.2113 0.8123 1
O O19 2 0.3909 0.5539 0.7006 1
O O20 2 0.3974 0.1635 0.4510 1
O O21 2 0.3994 0.1312 0.2233 1
] | 3.743 | 0.048 | 0.6015 | 0.0526 |
MP | Rb2LuAuCl6 | data_[Rb8Lu4Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Lu 1.2700 1.7500 1.0010
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6776]
_cell_length_b [10.6776]
_cell_length_c [10.6776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2LuAuCl6]
_chemical_formula_sum '[Rb8 Lu4 Au4 Cl24]'
_cell_volume [1217.3537]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Lu Lu1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2417 1
] | 2.093 | 0.097 | 0.4652 | 0.0907 |
MP | Hg2Mo2O7 | data_[Hg16Mo16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
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 [12.3224]
_cell_length_b [7.8913]
_cell_length_c [14.9358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hg2Mo2O7]
_chemical_formula_sum '[Hg16 Mo16 O56]'
_cell_volume [1396.0166]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 8 0.0642 0.3219 0.5625 1
Hg Hg1 8 0.0828 0.1563 0.0660 1
Mo Mo2 8 0.1522 0.4780 0.3097 1
Mo Mo3 8 0.1584 0.0155 0.8158 1
O O4 8 0.1340 0.2598 0.2768 1
O O5 8 0.1467 0.4727 0.4248 1
O O6 8 0.1491 0.0433 0.4258 1
O O7 8 0.1776 0.2404 0.8269 1
O O8 8 0.1825 0.4593 0.6706 1
O O9 8 0.1827 0.0162 0.6700 1
O O10 4 0.0000 0.0230 0.7500 1
O O11 4 0.0000 0.4470 0.7500 1
] | 2.33 | 0.006 | 0.4894 | 0.0101 |
MP | La2VFeO6 | data_[La4V2Fe2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6034]
_cell_length_b [5.6841]
_cell_length_c [7.9298]
_cell_angle_alpha [90.3145]
_cell_angle_beta [90.1128]
_cell_angle_gamma [90.5407]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La2VFeO6]
_chemical_formula_sum '[La4 V2 Fe2 O12]'
_cell_volume [252.5497]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0113 0.9533 0.2486 1
La La1 2 0.4916 0.4561 0.2526 1
V V2 1 0.0000 0.5000 0.5000 1
V V3 1 0.5000 0.0000 0.0000 1
Fe Fe4 1 0.0000 0.5000 0.0000 1
Fe Fe5 1 0.5000 0.0000 0.5000 1
O O6 2 0.0857 0.4809 0.7461 1
O O7 2 0.2102 0.2096 0.4549 1
O O8 2 0.2183 0.1993 0.0498 1
O O9 2 0.2940 0.7122 0.4535 1
O O10 2 0.3121 0.7267 0.0453 1
O O11 2 0.4115 0.9769 0.7525 1
] | 0.108 | 0.021 | 0.0683 | 0.0275 |
MP | Cs2Se | data_[Cs8Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6302]
_cell_length_b [9.1364]
_cell_length_c [12.1736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1255]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2Se]
_chemical_formula_sum '[Cs8 Se4]'
_cell_volume [562.2261]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1681 0.1446 0.9249 1
Cs Cs1 4 0.4103 0.5234 0.1696 1
Se Se2 4 0.1570 0.7468 0.8910 1
] | 2.183 | 0.004 | 0.4747 | 0.0073 |
MP | DyP5 | data_[Dy2P10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9527]
_cell_length_b [9.4295]
_cell_length_c [5.3574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2175]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [DyP5]
_chemical_formula_sum '[Dy2 P10]'
_cell_volume [244.5353]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.0041 0.7500 0.3467 1
P P1 4 0.2857 0.0287 0.4050 1
P P2 4 0.3838 0.0926 0.0446 1
P P3 2 0.2759 0.7500 0.8931 1
] | 0.094 | 0.0 | 0.0614 | 0.0 |
MP | P2Pt | data_[P8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.7548]
_cell_length_b [5.7548]
_cell_length_c [5.7548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [P2Pt]
_chemical_formula_sum '[P8 Pt4]'
_cell_volume [190.5838]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.1100 0.6100 0.8900 1
Pt Pt1 4 0.0000 0.0000 0.0000 1
] | 1.019 | 0.0 | 0.3183 | 0.0 |
MP | VIO4 | data_[V8I8O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3796]
_cell_length_b [9.5084]
_cell_length_c [9.2797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [VIO4]
_chemical_formula_sum '[V8 I8 O32]'
_cell_volume [891.6024]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.2451 0.0000 1
V V1 4 0.2273 0.5000 0.5820 1
I I2 4 0.0000 0.1960 0.5000 1
I I3 4 0.2395 0.0000 0.8931 1
O O4 8 0.0879 0.1505 0.8929 1
O O5 8 0.1145 0.3489 0.1232 1
O O6 8 0.1378 0.3433 0.5170 1
O O7 4 0.1377 0.0000 0.5088 1
O O8 4 0.2156 0.0000 0.2386 1
] | 1.061 | 0.092 | 0.3257 | 0.0871 |
MP | CsEr2Cu3S5 | data_[Cs4Er8Cu12S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9456]
_cell_length_b [14.0524]
_cell_length_c [16.7025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsEr2Cu3S5]
_chemical_formula_sum '[Cs4 Er8 Cu12 S20]'
_cell_volume [926.0783]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0638 0.7500 1
Er Er1 8 0.0000 0.1921 0.0918 1
Cu Cu2 8 0.0000 0.4157 0.0361 1
Cu Cu3 4 0.0000 0.3439 0.7500 1
S S4 8 0.0000 0.1702 0.5682 1
S S5 8 0.0000 0.4372 0.6085 1
S S6 4 0.0000 0.2316 0.2500 1
] | 1.532 | 0.003 | 0.398 | 0.0058 |
MP | P4WO13 | data_[P16W4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.1106]
_cell_length_b [8.3264]
_cell_length_c [17.4852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [P4WO13]
_chemical_formula_sum '[P16 W4 O52]'
_cell_volume [1035.2238]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0696 0.3197 0.4217 1
P P1 4 0.0859 0.9010 0.9247 1
P P2 4 0.1001 0.3513 0.1684 1
P P3 4 0.1016 0.9020 0.6610 1
W W4 4 0.2330 0.2756 0.7144 1
O O5 4 0.0074 0.7891 0.9929 1
O O6 4 0.0303 0.3327 0.6454 1
O O7 4 0.0712 0.3701 0.0865 1
O O8 4 0.0746 0.7979 0.2818 1
O O9 4 0.0803 0.0745 0.9331 1
O O10 4 0.0824 0.3311 0.8010 1
O O11 4 0.1066 0.7697 0.1271 1
O O12 4 0.1076 0.9282 0.5789 1
O O13 4 0.1379 0.0574 0.7120 1
O O14 4 0.1532 0.4752 0.4037 1
O O15 4 0.1700 0.5073 0.2126 1
O O16 4 0.2054 0.1671 0.4106 1
O O17 4 0.2475 0.2196 0.1986 1
] | 2.356 | 0.052 | 0.492 | 0.056 |
MP | NaLa(SeO5)2 | data_[Na4La4Se8O40]
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
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4808]
_cell_length_b [7.2785]
_cell_length_c [11.3593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaLa(SeO5)2]
_chemical_formula_sum '[Na4 La4 Se8 O40]'
_cell_volume [885.8093]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1256 0.1438 0.4597 1
La La1 4 0.2526 0.6162 0.6676 1
Se Se2 4 0.0543 0.6512 0.3622 1
Se Se3 4 0.3929 0.1263 0.7207 1
O O4 4 0.0734 0.6819 0.9699 1
O O5 4 0.0980 0.1063 0.2128 1
O O6 4 0.1130 0.7022 0.2524 1
O O7 4 0.1283 0.0280 0.9504 1
O O8 4 0.2908 0.0367 0.3831 1
O O9 4 0.3088 0.2034 0.1320 1
O O10 4 0.3102 0.5632 0.1598 1
O O11 4 0.3794 0.6830 0.5141 1
O O12 4 0.4114 0.1583 0.8750 1
O O13 4 0.4695 0.6103 0.7957 1
] | 0.528 | 0.182 | 0.2125 | 0.1456 |
MP | PC2S2N3 | data_[P4C8S8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1490]
_cell_length_b [8.2149]
_cell_length_c [10.0553]
_cell_angle_alpha [99.5078]
_cell_angle_beta [103.9766]
_cell_angle_gamma [95.2695]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PC2S2N3]
_chemical_formula_sum '[P4 C8 S8 N12]'
_cell_volume [638.1010]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.0622 0.2610 0.4283 1
P P1 2 0.0650 0.4638 0.7025 1
C C2 2 0.0619 0.7173 0.1284 1
C C3 2 0.2034 0.9822 0.7247 1
C C4 2 0.4020 0.2227 0.4718 1
C C5 2 0.4216 0.5617 0.8084 1
S S6 2 0.1486 0.8560 0.0693 1
S S7 2 0.3723 0.0792 0.8276 1
S S8 2 0.3793 0.4026 0.1473 1
S S9 2 0.3992 0.7504 0.4766 1
N N10 2 0.0093 0.3966 0.8341 1
N N11 2 0.0408 0.3889 0.3267 1
N N12 2 0.0448 0.3079 0.5824 1
N N13 2 0.0700 0.9144 0.6437 1
N N14 2 0.2479 0.1927 0.4285 1
N N15 2 0.2676 0.5393 0.7754 1
] | 3.254 | 0.125 | 0.5676 | 0.11 |
MP | Mn7F16 | data_[Mn21F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.5640]
_cell_length_b [6.5640]
_cell_length_c [26.6083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mn7F16]
_chemical_formula_sum '[Mn21 F48]'
_cell_volume [992.8575]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 18 0.0012 0.3674 0.8869 1
Mn Mn1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0202 0.2857 0.1377 1
F F3 18 0.0228 0.2399 0.9597 1
F F4 6 0.0000 0.0000 0.2363 1
F F5 6 0.0000 0.0000 0.4247 1
] | 1.402 | 0.04 | 0.3798 | 0.0456 |
MP | Ba2As2S5 | data_[Ba16As16S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [17.7163]
_cell_length_b [9.3975]
_cell_length_c [12.1079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Ba2As2S5]
_chemical_formula_sum '[Ba16 As16 S40]'
_cell_volume [2015.8299]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0719 0.0040 0.4796 1
Ba Ba1 4 0.0768 0.5030 0.4905 1
Ba Ba2 4 0.1762 0.5002 0.8231 1
Ba Ba3 4 0.1788 0.9863 0.8321 1
As As4 4 0.0070 0.7213 0.7510 1
As As5 4 0.1253 0.1381 0.1395 1
As As6 4 0.1301 0.7744 0.1810 1
As As7 4 0.2404 0.2700 0.5620 1
S S8 4 0.0008 0.5163 0.2427 1
S S9 4 0.0397 0.9531 0.2078 1
S S10 4 0.0510 0.7497 0.9266 1
S S11 4 0.0745 0.2022 0.9760 1
S S12 4 0.1161 0.7617 0.6568 1
S S13 4 0.1328 0.2342 0.6571 1
S S14 4 0.1801 0.7569 0.3520 1
S S15 4 0.1975 0.2428 0.3846 1
S S16 4 0.2109 0.9466 0.0996 1
S S17 4 0.2459 0.5056 0.0728 1
] | 1.615 | 0.0 | 0.409 | 0.0 |
MP | Cs3PO4 | data_[Cs12P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4407]
_cell_length_b [9.0475]
_cell_length_c [6.5391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3PO4]
_chemical_formula_sum '[Cs12 P4 O16]'
_cell_volume [736.0240]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1446 0.5076 0.3170 1
Cs Cs1 4 0.0772 0.7500 0.8569 1
P P2 4 0.1143 0.2500 0.7305 1
O O3 8 0.1081 0.1075 0.8666 1
O O4 4 0.0182 0.2500 0.5737 1
O O5 4 0.2227 0.2500 0.6066 1
] | 3.572 | 0.0 | 0.5901 | 0.0 |
MP | Tl3AsS4 | data_[Tl12As4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2789]
_cell_length_b [11.1350]
_cell_length_c [9.3455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tl3AsS4]
_chemical_formula_sum '[Tl12 As4 S16]'
_cell_volume [965.5820]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.0735 0.0558 0.8054 1
Tl Tl1 4 0.0975 0.7500 0.6056 1
As As2 4 0.2198 0.7500 0.0260 1
S S3 8 0.1577 0.0889 0.4669 1
S S4 4 0.0043 0.7500 0.9304 1
S S5 4 0.1894 0.7500 0.2615 1
] | 1.769 | 0.0 | 0.4284 | 0.0 |
MP | LiFe2F7 | data_[Li2Fe4F14]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1605]
_cell_length_b [9.3947]
_cell_length_c [6.0218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiFe2F7]
_chemical_formula_sum '[Li2 Fe4 F14]'
_cell_volume [290.5633]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2989 0.7500 0.6524 1
Fe Fe1 4 0.3789 0.0980 0.8205 1
F F2 4 0.2443 0.5439 0.6303 1
F F3 4 0.2894 0.0052 0.0981 1
F F4 2 0.1060 0.2500 0.8013 1
F F5 2 0.4584 0.7500 0.9643 1
F F6 2 0.4888 0.7500 0.3852 1
] | 3.499 | 0.111 | 0.5851 | 0.1005 |
MP | LiCrPHO5 | data_[Li2Cr2P2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1499]
_cell_length_b [5.4044]
_cell_length_c [7.3264]
_cell_angle_alpha [106.5580]
_cell_angle_beta [108.7803]
_cell_angle_gamma [97.8842]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCrPHO5]
_chemical_formula_sum '[Li2 Cr2 P2 H2 O10]'
_cell_volume [179.0624]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2548 0.6039 0.1776 1
Cr Cr1 1 0.0000 0.0000 0.0000 1
Cr Cr2 1 0.0000 0.0000 0.5000 1
P P3 2 0.3237 0.6405 0.7670 1
H H4 2 0.3562 0.0638 0.3424 1
O O5 2 0.1129 0.6622 0.8802 1
O O6 2 0.1589 0.9505 0.2755 1
O O7 2 0.2735 0.7947 0.6158 1
O O8 2 0.3069 0.3433 0.6595 1
O O9 2 0.3682 0.2486 0.0708 1
] | 0.067 | 0.0 | 0.0473 | 0.0 |
MP | La2Ce2O7 | data_[La16Ce16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.2274]
_cell_length_b [11.2274]
_cell_length_c [11.2274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [La2Ce2O7]
_chemical_formula_sum '[La16 Ce16 O56]'
_cell_volume [1415.2644]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 16 0.1250 0.1250 0.1250 1
Ce Ce1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2806 1
O O3 8 0.0000 0.0000 0.0000 1
] | 2.189 | 0.01 | 0.4753 | 0.0152 |
MP | AlTlF4 | data_[Al1Tl1F4]
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 [P4/mmm]
_cell_length_a [3.6977]
_cell_length_b [3.6977]
_cell_length_c [6.4784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [AlTlF4]
_chemical_formula_sum '[Al1 Tl1 F4]'
_cell_volume [88.5805]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.0000 0.0000 0.0000 1
Tl Tl1 1 0.5000 0.5000 0.5000 1
F F2 2 0.0000 0.0000 0.2772 1
F F3 2 0.0000 0.5000 0.0000 1
] | 4.249 | 0.006 | 0.6326 | 0.0101 |
MP | CNCl | data_[C12N12Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2622]
_cell_length_b [7.6673]
_cell_length_c [8.2756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3106]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CNCl]
_chemical_formula_sum '[C12 N12 Cl12]'
_cell_volume [740.8548]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.0868 0.4089 0.7591 1
C C1 4 0.0000 0.1567 0.7500 1
N N2 8 0.0927 0.2350 0.7593 1
N N3 4 0.0000 0.4953 0.2500 1
Cl Cl4 8 0.2017 0.4790 0.2705 1
Cl Cl5 4 0.0000 0.0665 0.2500 1
] | 3.794 | 0.0 | 0.6048 | 0.0 |
MP | Nd2MgSe4 | data_[Nd16Mg8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
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 [12.0063]
_cell_length_b [12.0063]
_cell_length_c [12.0063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Nd2MgSe4]
_chemical_formula_sum '[Nd16 Mg8 Se32]'
_cell_volume [1730.7196]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 16 0.1250 0.1250 0.6250 1
Mg Mg1 8 0.0000 0.0000 0.0000 1
Se Se2 32 0.1223 0.1223 0.3777 1
] | 1.069 | 0.051 | 0.3271 | 0.0552 |
MP | MoSe2 | data_[Mo4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.3269]
_cell_length_b [3.3269]
_cell_length_c [40.9028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MoSe2]
_chemical_formula_sum '[Mo4 Se8]'
_cell_volume [392.0815]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 2 0.3333 0.6667 0.0944 1
Mo Mo1 2 0.3333 0.6667 0.7167 1
Se Se2 2 0.3333 0.6667 0.3242 1
Se Se3 2 0.3333 0.6667 0.9465 1
Se Se4 2 0.3333 0.6667 0.2424 1
Se Se5 2 0.3333 0.6667 0.8647 1
] | 1.401 | 0.004 | 0.3797 | 0.0073 |
MP | HoCu(MoO4)2 | data_[Ho8Cu8Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.8390]
_cell_length_b [14.6812]
_cell_length_c [10.2657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [HoCu(MoO4)2]
_chemical_formula_sum '[Ho8 Cu8 Mo16 O64]'
_cell_volume [1482.8680]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.2224 0.6039 0.4655 1
Cu Cu1 8 0.1895 0.6961 0.8172 1
Mo Mo2 8 0.0005 0.0565 0.7192 1
Mo Mo3 8 0.1686 0.1526 0.1033 1
O O4 8 0.0104 0.6666 0.4126 1
O O5 8 0.0967 0.0244 0.3707 1
O O6 8 0.1039 0.1242 0.6117 1
O O7 8 0.1095 0.6315 0.6789 1
O O8 8 0.1101 0.5018 0.3298 1
O O9 8 0.2096 0.0366 0.0733 1
O O10 8 0.2244 0.1798 0.2675 1
O O11 8 0.2426 0.7289 0.9897 1
] | 1.922 | 0.015 | 0.4464 | 0.021 |
MP | LaCO4 | data_[La18C18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [12.7915]
_cell_length_b [12.7915]
_cell_length_c [10.0792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [LaCO4]
_chemical_formula_sum '[La18 C18 O72]'
_cell_volume [1428.2289]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.2132 0.4376 0.2443 1
La La1 6 0.2280 0.1173 0.2436 1
La La2 6 0.5489 0.4445 0.2598 1
C C3 3 0.0231 0.1972 0.5000 1
C C4 3 0.0869 0.2022 0.0000 1
C C5 3 0.1301 0.5575 0.0000 1
C C6 3 0.1340 0.4985 0.5000 1
C C7 3 0.4638 0.3095 0.0000 1
C C8 3 0.4653 0.2443 0.5000 1
O O9 6 0.0085 0.6735 0.3045 1
O O10 6 0.0721 0.2452 0.3872 1
O O11 6 0.0848 0.4985 0.3878 1
O O12 6 0.0899 0.8552 0.1119 1
O O13 6 0.1032 0.5878 0.1124 1
O O14 6 0.3405 0.0101 0.1936 1
O O15 6 0.4147 0.2600 0.1121 1
O O16 6 0.4355 0.1875 0.3875 1
O O17 3 0.1669 0.0298 0.0000 1
O O18 3 0.1791 0.0813 0.5000 1
O O19 3 0.1855 0.4955 0.0000 1
O O20 3 0.2334 0.4944 0.5000 1
O O21 3 0.5273 0.3617 0.5000 1
O O22 3 0.5638 0.4127 0.0000 1
O O23 2 0.0000 0.0000 0.2555 1
O O24 2 0.3333 0.6667 0.2596 1
O O25 2 0.6667 0.3333 0.2376 1
] | 0.041 | 0.074 | 0.0323 | 0.0737 |
MP | SnCl8O25 | data_[Sn3Cl24O75]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [16.4313]
_cell_length_b [16.4313]
_cell_length_c [7.5688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [SnCl8O25]
_chemical_formula_sum '[Sn3 Cl24 O75]'
_cell_volume [1769.7056]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 1 0.0000 0.0000 0.1552 1
Sn Sn1 1 0.3333 0.6667 0.6318 1
Sn Sn2 1 0.6667 0.3333 0.0661 1
Cl Cl3 3 0.0024 0.8218 0.3750 1
Cl Cl4 3 0.0105 0.6718 0.8852 1
Cl Cl5 3 0.1414 0.4978 0.8462 1
Cl Cl6 3 0.1677 0.6943 0.4118 1
Cl Cl7 3 0.1875 0.0249 0.9344 1
Cl Cl8 3 0.2967 0.0067 0.4564 1
Cl Cl9 3 0.4816 0.3077 0.3114 1
Cl Cl10 3 0.4996 0.1366 0.8595 1
O O11 3 0.0155 0.3717 0.3377 1
O O12 3 0.0185 0.2127 0.7746 1
O O13 3 0.0217 0.7848 0.2189 1
O O14 3 0.0257 0.1050 0.9656 1
O O15 3 0.0863 0.8852 0.4693 1
O O16 3 0.0876 0.4452 0.6954 1
O O17 3 0.0894 0.6652 0.5319 1
O O18 3 0.1195 0.5691 0.8955 1
O O19 3 0.1199 0.0730 0.3142 1
O O20 3 0.1360 0.6641 0.2351 1
O O21 3 0.1369 0.4394 0.9902 1
O O22 3 0.2070 0.4404 0.4253 1
O O23 3 0.2195 0.6389 0.4635 1
O O24 3 0.2209 0.1236 0.9164 1
O O25 3 0.2291 0.0047 0.0826 1
O O26 3 0.2484 0.1808 0.4878 1
O O27 3 0.2493 0.5492 0.7916 1
O O28 3 0.4178 0.3038 0.1768 1
O O29 3 0.4388 0.1313 0.7180 1
O O30 3 0.4491 0.0852 0.0134 1
O O31 3 0.4640 0.2154 0.3574 1
O O32 3 0.4842 0.3619 0.4615 1
O O33 3 0.5436 0.4309 0.8058 1
O O34 3 0.5519 0.2453 0.9063 1
O O35 3 0.5835 0.3638 0.2338 1
] | 0.023 | 0.145 | 0.0205 | 0.123 |
MP | Er4Si3O11F2 | data_[Er8Si6O22F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4909]
_cell_length_b [6.6208]
_cell_length_c [13.2861]
_cell_angle_alpha [87.6583]
_cell_angle_beta [85.8931]
_cell_angle_gamma [60.8599]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Er4Si3O11F2]
_chemical_formula_sum '[Er8 Si6 O22 F4]'
_cell_volume [497.4070]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0609 0.7255 0.9737 1
Er Er1 2 0.1782 0.6924 0.6710 1
Er Er2 2 0.2190 0.2131 0.5286 1
Er Er3 2 0.3250 0.3791 0.2033 1
Si Si4 2 0.2318 0.1532 0.7831 1
Si Si5 2 0.2673 0.7308 0.4209 1
Si Si6 2 0.4924 0.2515 0.9351 1
O O7 2 0.0108 0.7140 0.1449 1
O O8 2 0.0123 0.9400 0.3878 1
O O9 2 0.1730 0.5936 0.5079 1
O O10 2 0.2034 0.3238 0.6862 1
O O11 2 0.2489 0.9059 0.0189 1
O O12 2 0.2646 0.3374 0.0206 1
O O13 2 0.3122 0.8865 0.7535 1
O O14 2 0.4074 0.8412 0.4790 1
O O15 2 0.4228 0.5458 0.3316 1
O O16 2 0.4441 0.5022 0.8874 1
O O17 2 0.4669 0.0962 0.8475 1
F F18 2 0.0355 0.2693 0.1851 1
F F19 2 0.2051 0.2589 0.3544 1
] | 5.056 | 0.007 | 0.6759 | 0.0115 |
MP | CeSe2 | data_[Ce32Se64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [23.7941]
_cell_length_b [23.7941]
_cell_length_c [15.2512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce32 Se64]'
_cell_volume [8634.6433]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 32 0.1013 0.2403 0.3249 1
Se Se1 16 0.0000 0.2649 0.2500 1
Se Se2 16 0.0870 0.2204 0.5000 1
Se Se3 16 0.1460 0.1460 0.2500 1
Se Se4 16 0.1691 0.3309 0.2956 1
] | 0.963 | 0.546 | 0.3081 | 0.3132 |
MP | Li4MnCo2O7 | data_[Li16Mn4Co8O28]
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 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0991]
_cell_length_b [19.9407]
_cell_length_c [5.1470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0056]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li4MnCo2O7]
_chemical_formula_sum '[Li16 Mn4 Co8 O28]'
_cell_volume [488.5640]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0722 0.5000 1
Li Li1 2 0.0000 0.2132 0.5000 1
Li Li2 2 0.0000 0.3580 0.5000 1
Li Li3 2 0.0000 0.5024 0.5000 1
Li Li4 2 0.0000 0.5710 0.0000 1
Li Li5 2 0.0000 0.6379 0.5000 1
Li Li6 2 0.0000 0.7875 0.5000 1
Li Li7 2 0.0000 0.9300 0.5000 1
Mn Mn8 2 0.0000 0.0009 0.0000 1
Mn Mn9 2 0.0000 0.7127 0.0000 1
Co Co10 2 0.0000 0.1423 0.0000 1
Co Co11 2 0.0000 0.2864 0.0000 1
Co Co12 2 0.0000 0.4287 0.0000 1
Co Co13 2 0.0000 0.8575 0.0000 1
O O14 4 0.2202 0.0710 0.2316 1
O O15 4 0.2249 0.7862 0.2302 1
O O16 4 0.2254 0.3561 0.2243 1
O O17 4 0.2263 0.9282 0.2313 1
O O18 4 0.2466 0.2145 0.2138 1
O O19 4 0.2469 0.1480 0.7783 1
O O20 4 0.2479 0.9958 0.7846 1
] | 0.994 | 0.052 | 0.3138 | 0.056 |
MP | Y2V10O53 | data_[Y2V10O53]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.7542]
_cell_length_b [10.0452]
_cell_length_c [12.4486]
_cell_angle_alpha [111.4274]
_cell_angle_beta [103.7829]
_cell_angle_gamma [91.9866]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y2V10O53]
_chemical_formula_sum '[Y2 V10 O53]'
_cell_volume [980.6861]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.1029 0.1922 0.8625 1
Y Y1 1 0.8837 0.8320 0.1354 1
V V2 1 0.2776 0.6616 0.6889 1
V V3 1 0.2996 0.5067 0.4362 1
V V4 1 0.3662 0.3433 0.1876 1
V V5 1 0.3932 0.3649 0.6285 1
V V6 1 0.4694 0.2057 0.3878 1
V V7 1 0.5330 0.7921 0.6110 1
V V8 1 0.6060 0.6326 0.3684 1
V V9 1 0.6328 0.6550 0.8106 1
V V10 1 0.7013 0.4921 0.5630 1
V V11 1 0.7221 0.3383 0.3107 1
O O12 1 0.0538 0.7948 0.3590 1
O O13 1 0.0637 0.0097 0.6505 1
O O14 1 0.0666 0.0653 0.4188 1
O O15 1 0.0696 0.9598 0.8695 1
O O16 1 0.0899 0.7449 0.7277 1
O O17 1 0.1065 0.7299 0.1208 1
O O18 1 0.1226 0.8358 0.8525 1
O O19 1 0.1286 0.8597 0.1159 1
O O20 1 0.1289 0.4352 0.8740 1
O O21 1 0.1510 0.5747 0.4895 1
O O22 1 0.1717 0.8810 0.4233 1
O O23 1 0.2292 0.4288 0.2744 1
O O24 1 0.2300 0.4727 0.6639 1
O O25 1 0.2543 0.2792 0.0394 1
O O26 1 0.2647 0.5268 0.9306 1
O O27 1 0.3040 0.3246 0.4519 1
O O28 1 0.3373 0.2174 0.6428 1
O O29 1 0.3431 0.8119 0.6509 1
O O30 1 0.3581 0.1944 0.2335 1
O O31 1 0.3921 0.4715 0.9453 1
O O32 1 0.4118 0.7117 0.8252 1
O O33 1 0.4146 0.0501 0.3873 1
O O34 1 0.4191 0.6727 0.4379 1
O O35 1 0.4463 0.5725 0.6030 1
O O36 1 0.4501 0.0591 0.9056 1
O O37 1 0.4658 0.5223 0.2210 1
O O38 1 0.4673 0.8404 0.1171 1
O O39 1 0.5023 0.1388 0.8633 1
O O40 1 0.5336 0.4743 0.7776 1
O O41 1 0.5557 0.4253 0.3961 1
O O42 1 0.5817 0.3248 0.5609 1
O O43 1 0.5855 0.9159 0.1235 1
O O44 1 0.5875 0.9472 0.6103 1
O O45 1 0.5899 0.2873 0.1741 1
O O46 1 0.6435 0.8043 0.7653 1
O O47 1 0.6590 0.1860 0.3482 1
O O48 1 0.6600 0.7795 0.3522 1
O O49 1 0.6970 0.6735 0.5466 1
O O50 1 0.7425 0.7190 0.9590 1
O O51 1 0.7700 0.5691 0.7250 1
O O52 1 0.7711 0.5269 0.3357 1
O O53 1 0.8251 0.1210 0.5856 1
O O54 1 0.8361 0.5755 0.1359 1
O O55 1 0.8504 0.4244 0.5105 1
O O56 1 0.8555 0.1578 0.8782 1
O O57 1 0.8778 0.2917 0.8831 1
O O58 1 0.8914 0.1873 0.1502 1
O O59 1 0.8994 0.4649 0.1107 1
O O60 1 0.9073 0.0494 0.1160 1
O O61 1 0.9140 0.2569 0.2756 1
O O62 1 0.9331 0.9434 0.5831 1
O O63 1 0.9366 0.9965 0.3524 1
O O64 1 0.9382 0.2118 0.6546 1
] | 0.273 | 0.496 | 0.1354 | 0.2942 |
MP | MnHgC4(SeN)4 | data_[Mn2Hg2C8Se8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.5861]
_cell_length_b [11.5861]
_cell_length_c [4.8940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [MnHgC4(SeN)4]
_chemical_formula_sum '[Mn2 Hg2 C8 Se8 N8]'
_cell_volume [656.9524]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.5000 0.7500 1
Hg Hg1 2 0.0000 0.0000 0.0000 1
C C2 8 0.0746 0.2807 0.1083 1
Se Se3 8 0.1179 0.1574 0.3095 1
N N4 8 0.0478 0.3629 0.9812 1
] | 1.501 | 0.178 | 0.3938 | 0.1432 |
MP | ZnSe | data_[Zn2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1077]
_cell_length_b [4.1077]
_cell_length_c [6.0704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [ZnSe]
_chemical_formula_sum '[Zn2 Se2]'
_cell_volume [102.4263]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
Se Se1 2 0.0000 0.5000 0.2463 1
] | 1.967 | 0.16 | 0.4515 | 0.1324 |
MP | CdNCl3 | data_[Cd2N2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8737]
_cell_length_b [7.4292]
_cell_length_c [7.7029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2907]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CdNCl3]
_chemical_formula_sum '[Cd2 N2 Cl6]'
_cell_volume [320.9371]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
N N1 2 0.3789 0.7500 0.7072 1
Cl Cl2 2 0.1053 0.7500 0.7561 1
Cl Cl3 2 0.1405 0.7500 0.2320 1
Cl Cl4 2 0.3901 0.2500 0.0835 1
] | 0.816 | 0.724 | 0.2793 | 0.3745 |
MP | K2In2As3 | data_[K16In16As24]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.6374]
_cell_length_b [7.2733]
_cell_length_c [16.1399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2In2As3]
_chemical_formula_sum '[K16 In16 As24]'
_cell_volume [1718.2890]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0830 0.5460 0.8928 1
K K1 4 0.1433 0.0417 0.9929 1
K K2 4 0.3436 0.5668 0.9776 1
K K3 4 0.4372 0.0829 0.9076 1
In In4 4 0.0915 0.2154 0.7302 1
In In5 4 0.1844 0.7475 0.6763 1
In In6 4 0.3175 0.2299 0.6679 1
In In7 4 0.4104 0.7500 0.2418 1
As As8 4 0.0304 0.5423 0.6716 1
As As9 4 0.1632 0.0607 0.5913 1
As As10 4 0.2477 0.2002 0.8225 1
As As11 4 0.2534 0.6451 0.3275 1
As As12 4 0.3344 0.5710 0.6088 1
As As13 4 0.4783 0.0453 0.6577 1
] | 1.001 | 0.0 | 0.3151 | 0.0 |
MP | Na3CrH10C6O17 | data_[Na24Cr8H80C48O136]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.6207]
_cell_length_b [12.7313]
_cell_length_c [15.3109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2345]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3CrH10C6O17]
_chemical_formula_sum '[Na24 Cr8 H80 C48 O136]'
_cell_volume [3380.1363]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0429 0.1149 0.9999 1
Na Na1 8 0.1186 0.3724 0.0142 1
Na Na2 4 0.0000 0.2295 0.7500 1
Na Na3 4 0.0000 0.4974 0.2500 1
Cr Cr4 8 0.1922 0.1340 0.2317 1
H H5 8 0.0335 0.3154 0.4498 1
H H6 8 0.0405 0.3135 0.5550 1
H H7 8 0.0895 0.0988 0.4075 1
H H8 8 0.1280 0.0964 0.5063 1
H H9 8 0.1639 0.1787 0.9175 1
H H10 8 0.2129 0.1682 0.0132 1
H H11 8 0.2206 0.2023 0.6096 1
H H12 8 0.2221 0.0806 0.6275 1
H H13 8 0.2301 0.4489 0.4968 1
H H14 8 0.2394 0.4948 0.5935 1
C C15 8 0.0847 0.0301 0.6841 1
C C16 8 0.1027 0.2881 0.2971 1
C C17 8 0.1262 0.3342 0.2111 1
C C18 8 0.1404 0.0670 0.7693 1
C C19 8 0.1476 0.3441 0.7148 1
C C20 8 0.1602 0.3866 0.8119 1
O O21 8 0.0050 0.3004 0.4985 1
O O22 8 0.0304 0.0873 0.6503 1
O O23 8 0.0649 0.3419 0.3414 1
O O24 8 0.0811 0.3350 0.6719 1
O O25 8 0.0845 0.0660 0.4642 1
O O26 8 0.1020 0.0605 0.1540 1
O O27 8 0.1030 0.4214 0.1821 1
O O28 8 0.1041 0.3974 0.8501 1
O O29 8 0.1250 0.1918 0.3141 1
O O30 8 0.1273 0.1498 0.8066 1
O O31 8 0.1665 0.2012 0.9799 1
O O32 8 0.1693 0.2729 0.1729 1
O O33 8 0.1990 0.0060 0.7937 1
O O34 8 0.2096 0.4988 0.0334 1
O O35 8 0.2105 0.3185 0.6872 1
O O36 8 0.2178 0.1329 0.5804 1
O O37 8 0.2316 0.4054 0.8463 1
] | 3.229 | 0.053 | 0.5658 | 0.0569 |
MP | KVPO6 | data_[K8V8P8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.7801]
_cell_length_b [9.4394]
_cell_length_c [17.7308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KVPO6]
_chemical_formula_sum '[K8 V8 P8 O48]'
_cell_volume [1134.7680]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2233 0.1892 0.9000 1
V V1 8 0.0236 0.5513 0.2408 1
P P2 8 0.1952 0.1076 0.0977 1
O O3 8 0.0263 0.1182 0.7241 1
O O4 8 0.0303 0.0493 0.1502 1
O O5 8 0.1133 0.6318 0.1448 1
O O6 8 0.1266 0.2423 0.0567 1
O O7 8 0.2206 0.1087 0.2769 1
O O8 8 0.2287 0.0099 0.0293 1
] | 0.403 | 0.076 | 0.1775 | 0.0752 |
MP | Ba2In2O5 | data_[Ba16In16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aem2]
_cell_length_a [8.6951]
_cell_length_b [8.1654]
_cell_length_c [17.5149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [Ba2In2O5]
_chemical_formula_sum '[Ba16 In16 O40]'
_cell_volume [1243.5434]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2527 0.2500 0.8777 1
Ba Ba1 4 0.2549 0.2500 0.1116 1
Ba Ba2 4 0.2568 0.2500 0.6170 1
Ba Ba3 4 0.2569 0.2500 0.3819 1
In In4 4 0.0000 0.0000 0.0046 1
In In5 4 0.0000 0.0000 0.2441 1
In In6 4 0.5000 0.0000 0.2508 1
In In7 4 0.5000 0.0000 0.4976 1
O O8 8 0.2457 0.0007 0.9956 1
O O9 8 0.2552 0.0172 0.7548 1
O O10 4 0.0000 0.0000 0.1252 1
O O11 4 0.0000 0.2500 0.4687 1
O O12 4 0.0134 0.2500 0.2847 1
O O13 4 0.4991 0.2500 0.5111 1
O O14 4 0.5000 0.0000 0.1329 1
O O15 4 0.5000 0.0000 0.3699 1
] | 0.406 | 0.074 | 0.1784 | 0.0737 |
MP | Mn2Fe3(SiO4)3 | data_[Mn16Fe24Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [I4_1/acd]
_cell_length_a [12.0455]
_cell_length_b [12.0455]
_cell_length_c [11.5889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Mn2Fe3(SiO4)3]
_chemical_formula_sum '[Mn16 Fe24 Si24 O96]'
_cell_volume [1681.4770]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 16 0.0000 0.2500 0.1250 1
Fe Fe1 16 0.1283 0.2500 0.8750 1
Fe Fe2 8 0.0000 0.0000 0.2500 1
Si Si3 16 0.1256 0.2500 0.3750 1
Si Si4 8 0.0000 0.0000 0.0000 1
O O5 32 0.0351 0.2005 0.2791 1
O O6 32 0.0551 0.0895 0.5922 1
O O7 32 0.1590 0.2126 0.0693 1
] | 1.157 | 0.106 | 0.3421 | 0.0971 |
MP | MnH9C4NO6 | data_[Mn4H36C16N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3334]
_cell_length_b [8.5837]
_cell_length_c [11.9787]
_cell_angle_alpha [90.0530]
_cell_angle_beta [90.0478]
_cell_angle_gamma [90.0768]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnH9C4NO6]
_chemical_formula_sum '[Mn4 H36 C16 N4 O24]'
_cell_volume [856.8563]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0000 0.0000 0.0000 1
Mn Mn1 1 0.0000 0.0000 0.5000 1
Mn Mn2 1 0.5000 0.5000 0.0000 1
Mn Mn3 1 0.5000 0.5000 0.5000 1
H H4 2 0.0129 0.6447 0.6796 1
H H5 2 0.0136 0.6447 0.8210 1
H H6 2 0.0228 0.6389 0.3247 1
H H7 2 0.0229 0.6388 0.1752 1
H H8 2 0.0724 0.0007 0.7494 1
H H9 2 0.1545 0.4130 0.2514 1
H H10 2 0.1551 0.4149 0.7502 1
H H11 2 0.2211 0.2849 0.0373 1
H H12 2 0.2222 0.2799 0.4648 1
H H13 2 0.2781 0.7800 0.4646 1
H H14 2 0.2822 0.7792 0.0377 1
H H15 2 0.3446 0.9146 0.7501 1
H H16 2 0.3463 0.9119 0.2494 1
H H17 2 0.4228 0.4997 0.7512 1
H H18 2 0.4771 0.1382 0.3246 1
H H19 2 0.4773 0.1387 0.1751 1
H H20 2 0.4865 0.1456 0.8208 1
H H21 2 0.4872 0.1454 0.6797 1
C C22 2 0.0239 0.4191 0.7501 1
C C23 2 0.0593 0.9797 0.2497 1
C C24 2 0.2158 0.7154 0.5321 1
C C25 2 0.2217 0.7122 0.9701 1
C C26 2 0.2847 0.2159 0.5325 1
C C27 2 0.2860 0.2230 0.9693 1
C C28 2 0.4452 0.4812 0.2454 1
C C29 2 0.4758 0.9193 0.7502 1
N N30 2 0.0297 0.4154 0.2499 1
N N31 2 0.4709 0.9148 0.2495 1
O O32 2 0.0807 0.7684 0.5647 1
O O33 2 0.0877 0.7642 0.9342 1
O O34 2 0.1299 0.9683 0.1564 1
O O35 2 0.1321 0.9681 0.3424 1
O O36 2 0.2192 0.0961 0.5732 1
O O37 2 0.2248 0.1013 0.9283 1
O O38 2 0.2814 0.5954 0.5722 1
O O39 2 0.2881 0.5910 0.9328 1
O O40 2 0.3692 0.4676 0.3369 1
O O41 2 0.3772 0.4725 0.1511 1
O O42 2 0.4199 0.2796 0.9372 1
O O43 2 0.4201 0.2691 0.5646 1
] | 2.653 | 0.113 | 0.5193 | 0.1019 |
MP | Fe2CuAs2(HO5)2 | data_[Fe2Cu1As2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2311]
_cell_length_b [5.3969]
_cell_length_c [7.8615]
_cell_angle_alpha [104.6424]
_cell_angle_beta [105.2973]
_cell_angle_gamma [102.2364]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe2CuAs2(HO5)2]
_chemical_formula_sum '[Fe2 Cu1 As2 H2 O10]'
_cell_volume [197.6780]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.1819 0.6000 0.1942 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
As As2 2 0.2949 0.7878 0.6749 1
H H3 2 0.2287 0.3432 0.6200 1
O O4 2 0.0351 0.7529 0.7721 1
O O5 2 0.1358 0.3311 0.9590 1
O O6 2 0.1524 0.7820 0.4507 1
O O7 2 0.4074 0.4917 0.6672 1
O O8 2 0.4258 0.9463 0.1938 1
] | 0.759 | 0.076 | 0.2673 | 0.0752 |
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