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 | K9U6BiO24 | data_[K9U6Bi1O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [8.7671]
_cell_length_b [8.7671]
_cell_length_c [8.7671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [K9U6BiO24]
_chemical_formula_sum '[K9 U6 Bi1 O24]'
_cell_volume [673.8572]
_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 8 0.2477 0.2477 0.2477 1
K K1 1 0.0000 0.0000 0.0000 1
U U2 3 0.0000 0.0000 0.5000 1
U U3 3 0.0000 0.5000 0.5000 1
Bi Bi4 1 0.5000 0.5000 0.5000 1
O O5 12 0.0000 0.2550 0.5000 1
O O6 6 0.0000 0.0000 0.2850 1
O O7 6 0.2307 0.5000 0.5000 1
] | 1.708 | 0.0 | 0.4209 | 0.0 |
MP | RbPbF3 | data_[Rb4Pb4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6851]
_cell_length_b [4.9480]
_cell_length_c [17.8362]
_cell_angle_alpha [89.0106]
_cell_angle_beta [84.7933]
_cell_angle_gamma [89.9141]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbPbF3]
_chemical_formula_sum '[Rb4 Pb4 F12]'
_cell_volume [411.7146]
_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 2 0.1829 0.1908 0.6788 1
Rb Rb1 2 0.3225 0.6730 0.8159 1
Pb Pb2 2 0.2438 0.8220 0.0721 1
Pb Pb3 2 0.2511 0.2914 0.4330 1
F F4 2 0.2182 0.8199 0.1962 1
F F5 2 0.2372 0.6950 0.5986 1
F F6 2 0.2391 0.3336 0.0854 1
F F7 2 0.2569 0.1564 0.8960 1
F F8 2 0.2575 0.8036 0.4182 1
F F9 2 0.2920 0.3111 0.3096 1
] | 3.996 | 0.055 | 0.6175 | 0.0585 |
MP | Li2SiNiO4 | data_[Li8Si4Ni4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.2609]
_cell_length_b [7.4928]
_cell_length_c [6.4437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Li2SiNiO4]
_chemical_formula_sum '[Li8 Si4 Ni4 O16]'
_cell_volume [350.5641]
_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 0.0000 0.3141 0.2500 1
Li Li1 4 0.1870 0.0000 0.0000 1
Si Si2 4 0.1764 0.0000 0.5000 1
Ni Ni3 4 0.0000 0.3170 0.7500 1
O O4 8 0.0367 0.1751 0.4962 1
O O5 8 0.1963 0.4988 0.2118 1
] | 3.396 | 0.038 | 0.5779 | 0.0438 |
MP | Lu(HO)3 | data_[Lu2H6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [6.2256]
_cell_length_b [6.2256]
_cell_length_c [3.4634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Lu(HO)3]
_chemical_formula_sum '[Lu2 H6 O6]'
_cell_volume [116.2520]
_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
[
Lu Lu0 2 0.3333 0.6667 0.2500 1
H H1 6 0.1383 0.8612 0.7500 1
O O2 6 0.0849 0.3990 0.7500 1
] | 3.596 | 0.053 | 0.5917 | 0.0569 |
MP | HfS3 | data_[Hf2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1492]
_cell_length_b [3.6116]
_cell_length_c [9.7060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HfS3]
_chemical_formula_sum '[Hf2 S6]'
_cell_volume [179.1593]
_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
[
Hf Hf0 2 0.2831 0.7500 0.6433 1
S S1 2 0.1165 0.2500 0.8044 1
S S2 2 0.2386 0.2500 0.4503 1
S S3 2 0.4782 0.7500 0.1942 1
] | 1.133 | 0.0 | 0.3381 | 0.0 |
MP | ZnH4(ClO3)2 | data_[Zn2H8Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4390]
_cell_length_b [7.0884]
_cell_length_c [8.6666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.0802]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH4(ClO3)2]
_chemical_formula_sum '[Zn2 H8 Cl4 O12]'
_cell_volume [293.5900]
_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
H H1 4 0.2018 0.0680 0.8045 1
H H2 4 0.2442 0.6524 0.3561 1
Cl Cl3 4 0.3540 0.1202 0.5807 1
O O4 4 0.1908 0.5312 0.3801 1
O O5 4 0.2170 0.2335 0.6521 1
O O6 4 0.3198 0.6616 0.7757 1
] | 2.532 | 0.112 | 0.5085 | 0.1012 |
MP | Li4Mn2V3Cr3O16 | data_[Li8Mn4V6Cr6O32]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1576]
_cell_length_b [5.9372]
_cell_length_c [9.6424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8509]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn2V3Cr3O16]
_chemical_formula_sum '[Li8 Mn4 V6 Cr6 O32]'
_cell_volume [580.7942]
_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 0.0044 0.0000 0.5053 1
Li Li1 2 0.0093 0.0000 0.0054 1
Li Li2 2 0.1631 0.5000 0.1050 1
Li Li3 2 0.3330 0.0000 0.6044 1
Mn Mn4 2 0.1630 0.5000 0.5134 1
Mn Mn5 2 0.3311 0.0000 0.0111 1
V V6 4 0.4110 0.2493 0.2855 1
V V7 2 0.3320 0.5000 0.7908 1
Cr Cr8 4 0.0858 0.2542 0.7843 1
Cr Cr9 2 0.1686 0.0000 0.2881 1
O O10 4 0.0782 0.2491 0.3973 1
O O11 4 0.2426 0.2852 0.6631 1
O O12 4 0.2591 0.2256 0.1666 1
O O13 4 0.4155 0.2675 0.8934 1
O O14 2 0.0136 0.5000 0.6674 1
O O15 2 0.1659 0.0000 0.9020 1
O O16 2 0.1802 0.5000 0.8951 1
O O17 2 0.3401 0.0000 0.3969 1
O O18 2 0.3424 0.5000 0.3941 1
O O19 2 0.4758 0.0000 0.1566 1
O O20 2 0.4908 0.5000 0.6897 1
O O21 2 0.4934 0.5000 0.1892 1
] | 0.437 | 0.116 | 0.1875 | 0.104 |
MP | NaIn(WO4)2 | data_[Na2In2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
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 [10.2460]
_cell_length_b [5.9297]
_cell_length_c [5.1663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5441]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NaIn(WO4)2]
_chemical_formula_sum '[Na2 In2 W4 O16]'
_cell_volume [313.7655]
_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 0.3201 0.2500 1
In In1 2 0.5000 0.3206 0.2500 1
W W2 4 0.2568 0.1712 0.7494 1
O O3 4 0.1415 0.3668 0.6222 1
O O4 4 0.1672 0.0952 0.0599 1
O O5 4 0.3671 0.1063 0.4441 1
O O6 4 0.3842 0.3740 0.8955 1
] | 3.485 | 0.0 | 0.5841 | 0.0 |
MP | KRb2CuF6 | data_[K4Rb8Cu4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.9093]
_cell_length_b [8.9093]
_cell_length_c [8.9093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KRb2CuF6]
_chemical_formula_sum '[K4 Rb8 Cu4 F24]'
_cell_volume [707.1732]
_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
K K1 4 0.0000 0.0000 0.5000 1
Cu Cu2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2166 1
] | 0.88 | 0.0 | 0.2922 | 0.0 |
MP | DyN | data_[Dy4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.9127]
_cell_length_b [4.9127]
_cell_length_c [4.9127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [DyN]
_chemical_formula_sum '[Dy4 N4]'
_cell_volume [118.5653]
_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
[
Dy Dy0 4 0.0000 0.0000 0.0000 1
N N1 4 0.0000 0.0000 0.5000 1
] | 0.043 | 0.0 | 0.0335 | 0.0 |
MP | Li3Cr(CoO3)2 | data_[Li6Cr2Co4O12]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7081]
_cell_length_b [2.9866]
_cell_length_c [5.9538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Cr(CoO3)2]
_chemical_formula_sum '[Li6 Cr2 Co4 O12]'
_cell_volume [218.8823]
_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 0.1709 0.5000 0.3348 1
Li Li1 2 0.0000 0.0000 0.0000 1
Cr Cr2 2 0.0000 0.0000 0.5000 1
Co Co3 4 0.1700 0.5000 0.8295 1
O O4 4 0.0094 0.5000 0.7381 1
O O5 4 0.1628 0.0000 0.5904 1
O O6 4 0.1737 0.0000 0.0745 1
] | 0.688 | 0.079 | 0.2516 | 0.0775 |
MP | K2P3H7O9 | data_[K4P6H14O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [7.6528]
_cell_length_b [8.7570]
_cell_length_c [9.1674]
_cell_angle_alpha [79.1234]
_cell_angle_beta [67.0024]
_cell_angle_gamma [88.4877]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2P3H7O9]
_chemical_formula_sum '[K4 P6 H14 O18]'
_cell_volume [554.6072]
_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
[
K K0 2 0.3160 0.4038 0.9026 1
K K1 2 0.4088 0.9238 0.8497 1
P P2 2 0.0604 0.1026 0.2237 1
P P3 2 0.1451 0.6354 0.2416 1
P P4 2 0.4689 0.2796 0.4823 1
H H5 2 0.0474 0.1769 0.7891 1
H H6 2 0.0707 0.4859 0.3308 1
H H7 2 0.0725 0.0884 0.3752 1
H H8 2 0.1467 0.7076 0.7477 1
H H9 2 0.2530 0.0836 0.5727 1
H H10 2 0.3019 0.7409 0.3651 1
H H11 2 0.3417 0.4013 0.4974 1
O O12 2 0.0065 0.7247 0.8107 1
O O13 2 0.0256 0.2930 0.7994 1
O O14 2 0.0981 0.0152 0.7552 1
O O15 2 0.1669 0.7313 0.3628 1
O O16 2 0.2544 0.0926 0.0940 1
O O17 2 0.3227 0.6250 0.0960 1
O O18 2 0.3553 0.1372 0.4666 1
O O19 2 0.3631 0.6749 0.6777 1
O O20 2 0.4943 0.7573 0.3629 1
] | 6.461 | 0.014 | 0.7379 | 0.0199 |
MP | Li2FeBO4 | data_[Li16Fe8B8O32]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [8.8668]
_cell_length_b [4.7685]
_cell_length_c [14.2809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Li2FeBO4]
_chemical_formula_sum '[Li16 Fe8 B8 O32]'
_cell_volume [603.8167]
_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 4 0.0033 0.9743 0.9555 1
Li Li1 4 0.0037 0.4755 0.5653 1
Li Li2 4 0.2235 0.4746 0.6720 1
Li Li3 4 0.2308 0.9570 0.7705 1
Fe Fe4 4 0.0173 0.5188 0.3014 1
Fe Fe5 4 0.2321 0.4875 0.9430 1
B B6 4 0.0126 0.0247 0.1849 1
B B7 4 0.2349 0.9884 0.5778 1
O O8 4 0.0011 0.8796 0.7854 1
O O9 4 0.0093 0.2827 0.6868 1
O O10 4 0.0222 0.3686 0.9289 1
O O11 4 0.1084 0.8331 0.6260 1
O O12 4 0.1660 0.1173 0.1523 1
O O13 4 0.1698 0.2142 0.5173 1
O O14 4 0.1772 0.7915 0.0204 1
O O15 4 0.2384 0.5523 0.3109 1
] | 2.247 | 0.099 | 0.4812 | 0.0922 |
MP | Cr(PS3)3 | data_[Cr4P12S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.8467]
_cell_length_b [11.8713]
_cell_length_c [13.1974]
_cell_angle_alpha [107.1156]
_cell_angle_beta [107.4238]
_cell_angle_gamma [98.2499]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cr(PS3)3]
_chemical_formula_sum '[Cr4 P12 S36]'
_cell_volume [1636.9317]
_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
[
Cr Cr0 1 0.0852 0.3708 0.2284 1
Cr Cr1 1 0.3576 0.1552 0.7564 1
Cr Cr2 1 0.6551 0.8477 0.2533 1
Cr Cr3 1 0.9142 0.6078 0.7523 1
P P4 1 0.0006 0.0996 0.0617 1
P P5 1 0.0317 0.4533 0.7522 1
P P6 1 0.2328 0.2824 0.7527 1
P P7 1 0.4212 0.5207 0.4467 1
P P8 1 0.4242 0.0459 0.9260 1
P P9 1 0.4576 0.0776 0.5797 1
P P10 1 0.5501 0.9275 0.4252 1
P P11 1 0.5719 0.9497 0.0786 1
P P12 1 0.6518 0.5177 0.6114 1
P P13 1 0.7845 0.7270 0.2530 1
P P14 1 0.9393 0.5557 0.2489 1
P P15 1 0.9818 0.8693 0.8934 1
S S16 1 0.0081 0.7334 0.9515 1
S S17 1 0.0887 0.5662 0.2078 1
S S18 1 0.0998 0.5955 0.7177 1
S S19 1 0.1215 0.0281 0.9684 1
S S20 1 0.1376 0.2892 0.5949 1
S S21 1 0.1546 0.2570 0.3401 1
S S22 1 0.1817 0.4130 0.8653 1
S S23 1 0.2590 0.3197 0.1961 1
S S24 1 0.2754 0.5601 0.4746 1
S S25 1 0.2825 0.0797 0.5535 1
S S26 1 0.3102 0.9571 0.7640 1
S S27 1 0.3255 0.4553 0.1489 1
S S28 1 0.3905 0.9706 0.0432 1
S S29 1 0.4311 0.2232 0.9585 1
S S30 1 0.4564 0.8130 0.2658 1
S S31 1 0.4792 0.8969 0.5455 1
S S32 1 0.4883 0.3848 0.5222 1
S S33 1 0.4974 0.5126 0.2454 1
S S34 1 0.5257 0.1073 0.4567 1
S S35 1 0.5543 0.1896 0.7408 1
S S36 1 0.5762 0.7748 0.0508 1
S S37 1 0.5820 0.6603 0.5785 1
S S38 1 0.6028 0.0189 0.9570 1
S S39 1 0.6806 0.0468 0.2397 1
S S40 1 0.7273 0.9287 0.4555 1
S S41 1 0.7287 0.5555 0.7807 1
S S42 1 0.7923 0.4922 0.5579 1
S S43 1 0.7954 0.5806 0.1215 1
S S44 1 0.8477 0.9531 0.9303 1
S S45 1 0.9133 0.4040 0.2832 1
S S46 1 0.9260 0.7019 0.3810 1
S S47 1 0.9302 0.7906 0.7223 1
S S48 1 0.9579 0.2519 0.0370 1
S S49 1 0.9694 0.2900 0.6081 1
S S50 1 0.9837 0.9799 0.2461 1
S S51 1 0.9911 0.1507 0.3174 1
] | 0.098 | 0.2 | 0.0634 | 0.156 |
MP | La2Ti3(AgO5)2 | data_[La4Ti6Ag4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8639]
_cell_length_b [3.8639]
_cell_length_c [29.2607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [La2Ti3(AgO5)2]
_chemical_formula_sum '[La4 Ti6 Ag4 O20]'
_cell_volume [436.8652]
_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 4 0.0000 0.0000 0.4257 1
Ti Ti1 4 0.0000 0.0000 0.1459 1
Ti Ti2 2 0.0000 0.0000 0.0000 1
Ag Ag3 4 0.0000 0.0000 0.2854 1
O O4 8 0.0000 0.5000 0.1307 1
O O5 4 0.0000 0.0000 0.0666 1
O O6 4 0.0000 0.0000 0.2066 1
O O7 4 0.0000 0.5000 0.0000 1
] | 1.65 | 0.06 | 0.4135 | 0.0626 |
MP | Li2SbS2 | data_[Li16Sb8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.6181]
_cell_length_b [8.6895]
_cell_length_c [12.5728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li2SbS2]
_chemical_formula_sum '[Li16 Sb8 S16]'
_cell_volume [832.2842]
_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 4 0.0650 0.1209 0.3932 1
Li Li1 4 0.1109 0.5990 0.8884 1
Li Li2 4 0.1594 0.3060 0.7660 1
Li Li3 4 0.1858 0.9672 0.1412 1
Sb Sb4 4 0.0416 0.5067 0.5483 1
Sb Sb5 4 0.1775 0.3083 0.1313 1
S S6 4 0.0239 0.8887 0.5092 1
S S7 4 0.0963 0.9755 0.7769 1
S S8 4 0.1076 0.4901 0.2796 1
S S9 4 0.2242 0.2678 0.5450 1
] | 1.466 | 0.073 | 0.3889 | 0.0729 |
MP | Tl4SnSe3 | data_[Tl32Sn8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.6902]
_cell_length_b [8.6809]
_cell_length_c [26.8062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Tl4SnSe3]
_chemical_formula_sum '[Tl32 Sn8 Se24]'
_cell_volume [2022.2159]
_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 2 0.0761 0.1256 0.0745 1
Tl Tl1 2 0.0786 0.3715 0.3265 1
Tl Tl2 2 0.0812 0.1214 0.5767 1
Tl Tl3 2 0.0876 0.3731 0.8273 1
Tl Tl4 2 0.1145 0.4092 0.1749 1
Tl Tl5 2 0.1149 0.4145 0.6755 1
Tl Tl6 2 0.1160 0.0861 0.4254 1
Tl Tl7 2 0.1344 0.0739 0.9317 1
Tl Tl8 2 0.2544 0.7578 0.0283 1
Tl Tl9 2 0.3740 0.0833 0.6764 1
Tl Tl10 2 0.3752 0.4132 0.4251 1
Tl Tl11 2 0.3796 0.0808 0.1736 1
Tl Tl12 2 0.4100 0.1191 0.3211 1
Tl Tl13 2 0.4107 0.3799 0.5729 1
Tl Tl14 2 0.4172 0.1273 0.8253 1
Tl Tl15 2 0.4227 0.3714 0.0757 1
Sn Sn16 2 0.2412 0.7277 0.2568 1
Sn Sn17 2 0.2435 0.7672 0.5058 1
Sn Sn18 2 0.2445 0.7323 0.7574 1
Sn Sn19 2 0.3503 0.4554 0.9324 1
Se Se20 2 0.0578 0.1036 0.2456 1
Se Se21 2 0.0608 0.1020 0.7475 1
Se Se22 2 0.0610 0.3930 0.4979 1
Se Se23 2 0.1057 0.4081 0.9975 1
Se Se24 2 0.2518 0.7321 0.8979 1
Se Se25 2 0.2553 0.7533 0.1545 1
Se Se26 2 0.2596 0.7438 0.4039 1
Se Se27 2 0.2616 0.7528 0.6540 1
Se Se28 2 0.3924 0.4376 0.7538 1
Se Se29 2 0.3937 0.4382 0.2512 1
Se Se30 2 0.3947 0.0597 0.5027 1
Se Se31 2 0.4328 0.0850 0.0044 1
] | 0.868 | 0.0 | 0.2898 | 0.0 |
MP | Sr14(SnAs4)3 | data_[Sr42Sn9As36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [13.2123]
_cell_length_b [13.2123]
_cell_length_c [17.4511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Sr14(SnAs4)3]
_chemical_formula_sum '[Sr42 Sn9 As36]'
_cell_volume [2638.2063]
_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
[
Sr Sr0 9 0.1105 0.3745 0.9104 1
Sr Sr1 9 0.1176 0.7372 0.6463 1
Sr Sr2 9 0.1182 0.7394 0.1528 1
Sr Sr3 9 0.1445 0.4043 0.3930 1
Sr Sr4 3 0.0000 0.0000 0.1874 1
Sr Sr5 3 0.0000 0.0000 0.4007 1
Sn Sn6 3 0.0000 0.0000 0.0003 1
Sn Sn7 3 0.0000 0.0000 0.6101 1
Sn Sn8 3 0.0000 0.0000 0.8361 1
As As9 9 0.0378 0.2045 0.0595 1
As As10 9 0.0424 0.8269 0.3000 1
As As11 9 0.0477 0.2110 0.5402 1
As As12 9 0.0547 0.8361 0.8046 1
] | 0.913 | 0.0 | 0.2986 | 0.0 |
MP | SrCaPb2 | data_[Sr2Ca2Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.7661]
_cell_length_b [12.8593]
_cell_length_c [18.7390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [SrCaPb2]
_chemical_formula_sum '[Sr2 Ca2 Pb4]'
_cell_volume [3076.2576]
_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
[
Sr Sr0 2 0.0000 0.5000 0.0000 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
Pb Pb2 4 0.0000 0.2437 0.0000 1
] | 0.105 | 1.664 | 0.0668 | 0.5991 |
MP | Y4MgNi | data_[Y64Mg16Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [13.6658]
_cell_length_b [13.6658]
_cell_length_c [13.6658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Y4MgNi]
_chemical_formula_sum '[Y64 Mg16 Ni16]'
_cell_volume [2552.1328]
_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
[
Y Y0 24 0.0000 0.0000 0.1841 1
Y Y1 24 0.0618 0.2500 0.7500 1
Y Y2 16 0.0963 0.4037 0.0963 1
Mg Mg3 16 0.1701 0.1701 0.1701 1
Ni Ni4 16 0.1087 0.3913 0.8913 1
] | 0.03 | 0.0 | 0.0252 | 0.0 |
MP | Sc2Se3 | data_[Sc4Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.8345]
_cell_length_b [5.4223]
_cell_length_c [11.9047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc2Se3]
_chemical_formula_sum '[Sc4 Se6]'
_cell_volume [247.5194]
_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 0.0000 0.5000 0.1620 1
Se Se1 4 0.0000 0.0000 0.1787 1
Se Se2 2 0.0000 0.0000 0.5000 1
] | 0.625 | 0.027 | 0.2368 | 0.0335 |
MP | MnOF | data_[Mn8O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6246]
_cell_length_b [4.6779]
_cell_length_c [11.7083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1493]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnOF]
_chemical_formula_sum '[Mn8 O8 F8]'
_cell_volume [271.6197]
_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 4 0.0240 0.5373 0.3737 1
Mn Mn1 4 0.4763 0.5485 0.1243 1
O O2 4 0.1585 0.7144 0.5440 1
O O3 4 0.1805 0.6613 0.7930 1
F F4 4 0.3271 0.1907 0.7115 1
F F5 4 0.3623 0.2452 0.9679 1
] | 0.268 | 0.1 | 0.1336 | 0.0929 |
MP | Rb6LiNd11Se12(Cl4O9)4 | data_[Rb24Li4Nd44Se48Cl64O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [16.0192]
_cell_length_b [16.0192]
_cell_length_c [25.1580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Rb6LiNd11Se12(Cl4O9)4]
_chemical_formula_sum '[Rb24 Li4 Nd44 Se48 Cl64 O144]'
_cell_volume [6455.9335]
_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 16 0.1203 0.1297 0.5000 1
Rb Rb1 8 0.1233 0.3767 0.0000 1
Li Li2 4 0.0000 0.5000 0.2500 1
Nd Nd3 16 0.0000 0.2570 0.7500 1
Nd Nd4 16 0.1213 0.3787 0.6246 1
Nd Nd5 8 0.2500 0.2500 0.2500 1
Nd Nd6 4 0.0000 0.0000 0.2500 1
Se Se7 32 0.1215 0.1495 0.6602 1
Se Se8 16 0.1078 0.3922 0.1716 1
Cl Cl9 32 0.0077 0.2657 0.5752 1
Cl Cl10 16 0.2389 0.2611 0.4233 1
Cl Cl11 8 0.0000 0.0000 0.0772 1
Cl Cl12 8 0.0000 0.5000 0.0766 1
O O13 32 0.0022 0.3784 0.1854 1
O O14 32 0.0376 0.1245 0.3004 1
O O15 32 0.1209 0.2082 0.8022 1
O O16 32 0.1237 0.2541 0.6827 1
O O17 16 0.1399 0.3601 0.7654 1
] | 3.113 | 0.0 | 0.557 | 0.0 |
MP | CrN2 | data_[Cr4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.6766]
_cell_length_b [4.5684]
_cell_length_c [8.4186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CrN2]
_chemical_formula_sum '[Cr4 N8]'
_cell_volume [161.9175]
_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
[
Cr Cr0 2 0.6943 0.1276 0.1307 1
Cr Cr1 2 0.9886 0.4829 0.5088 1
N N2 2 0.3442 0.2707 0.1011 1
N N3 2 0.7042 0.2580 0.9298 1
N N4 2 0.8563 0.2231 0.6102 1
N N5 2 0.9651 0.2937 0.3242 1
] | 0.005 | 0.61 | 0.0061 | 0.3364 |
MP | MoF5 | data_[Mo8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9932]
_cell_length_b [14.6261]
_cell_length_c [5.4716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MoF5]
_chemical_formula_sum '[Mo8 F40]'
_cell_volume [799.0704]
_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
[
Mo Mo0 4 0.0000 0.2017 0.0000 1
Mo Mo1 4 0.2441 0.5000 0.2624 1
F F2 8 0.0946 0.1841 0.2954 1
F F3 8 0.1167 0.2906 0.8821 1
F F4 8 0.1268 0.0996 0.8725 1
F F5 8 0.1346 0.4070 0.3796 1
F F6 4 0.1374 0.0000 0.4669 1
F F7 4 0.1681 0.5000 0.9468 1
] | 0.991 | 0.0 | 0.3132 | 0.0 |
MP | Li4Cu3F10 | data_[Li4Cu3F10]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4297]
_cell_length_b [5.6569]
_cell_length_c [8.1993]
_cell_angle_alpha [104.2607]
_cell_angle_beta [94.2270]
_cell_angle_gamma [114.3601]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Cu3F10]
_chemical_formula_sum '[Li4 Cu3 F10]'
_cell_volume [217.9249]
_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 2 0.0608 0.9823 0.6919 1
Li Li1 2 0.3982 0.9195 0.2879 1
Cu Cu2 2 0.3202 0.6184 0.8507 1
Cu Cu3 1 0.5000 0.5000 0.5000 1
F F4 2 0.0126 0.7149 0.2214 1
F F5 2 0.2371 0.7545 0.6746 1
F F6 2 0.2846 0.2602 0.2796 1
F F7 2 0.3647 0.1885 0.5855 1
F F8 1 0.5000 0.0000 0.0000 1
F F9 1 0.5000 0.5000 0.0000 1
] | 0.188 | 0.085 | 0.1034 | 0.082 |
MP | C11F7 | data_[C44F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2590]
_cell_length_b [8.0488]
_cell_length_c [13.7945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C11F7]
_chemical_formula_sum '[C44 F28]'
_cell_volume [1023.1640]
_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
[
C C0 8 0.0384 0.3507 0.2971 1
C C1 8 0.0512 0.1493 0.9665 1
C C2 8 0.0673 0.3495 0.6378 1
C C3 4 0.0940 0.5000 0.2623 1
C C4 4 0.1058 0.0000 0.9309 1
C C5 4 0.1209 0.5000 0.6056 1
C C6 4 0.1996 0.5000 0.1954 1
C C7 4 0.2099 0.0000 0.8632 1
F F8 8 0.0886 0.2042 0.2668 1
F F9 8 0.0999 0.2956 0.9347 1
F F10 8 0.1180 0.2051 0.6054 1
F F11 4 0.2233 0.5000 0.5429 1
] | 2.221 | 0.367 | 0.4786 | 0.2402 |
MP | SmP4HO12 | data_[Sm2P8H2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
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 [7.2834]
_cell_length_b [8.7447]
_cell_length_c [8.9998]
_cell_angle_alpha [99.4693]
_cell_angle_beta [112.3290]
_cell_angle_gamma [105.9369]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SmP4HO12]
_chemical_formula_sum '[Sm2 P8 H2 O24]'
_cell_volume [486.0013]
_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
[
Sm Sm0 2 0.0936 0.2672 0.2584 1
P P1 2 0.0671 0.3777 0.6559 1
P P2 2 0.2100 0.1858 0.8945 1
P P3 2 0.3867 0.7106 0.4198 1
P P4 2 0.4204 0.8657 0.1499 1
H H5 2 0.5000 0.8688 0.7422 1
O O6 2 0.0604 0.0186 0.7686 1
O O7 2 0.0940 0.5579 0.7013 1
O O8 2 0.1576 0.3150 0.5452 1
O O9 2 0.1598 0.3375 0.8324 1
O O10 2 0.1834 0.7419 0.4296 1
O O11 2 0.1923 0.7950 0.0229 1
O O12 2 0.2357 0.2174 0.0706 1
O O13 2 0.3249 0.5382 0.3116 1
O O14 2 0.4394 0.2278 0.4014 1
O O15 2 0.4483 0.2262 0.9068 1
O O16 2 0.4566 0.8469 0.3306 1
O O17 2 0.4575 0.9445 0.8103 1
] | 5.738 | 0.0 | 0.7078 | 0.0 |
MP | CrPO4 | data_[Cr8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
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 [6.0576]
_cell_length_b [7.4312]
_cell_length_c [15.5299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CrPO4]
_chemical_formula_sum '[Cr8 P8 O32]'
_cell_volume [691.5262]
_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
[
Cr Cr0 8 0.2496 0.1616 0.2500 1
P P1 8 0.1544 0.4127 0.3698 1
O O2 8 0.0237 0.4077 0.8340 1
O O3 8 0.0252 0.2318 0.3353 1
O O4 8 0.1748 0.0887 0.7035 1
O O5 8 0.2482 0.4206 0.4614 1
] | 1.623 | 0.244 | 0.4101 | 0.1802 |
MP | MoI2 | data_[Mo24I48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.5290]
_cell_length_b [12.8625]
_cell_length_c [12.8570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [MoI2]
_chemical_formula_sum '[Mo24 I48]'
_cell_volume [2733.4547]
_cell_formula_units_Z [24]
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 8 0.0000 0.0656 0.8675 1
Mo Mo1 8 0.0000 0.1325 0.0656 1
Mo Mo2 8 0.1151 0.0000 0.0000 1
I I3 16 0.1190 0.4299 0.7063 1
I I4 16 0.1192 0.2060 0.9299 1
I I5 8 0.0000 0.1556 0.6555 1
I I6 8 0.2130 0.0000 0.5000 1
] | 1.68 | 0.0 | 0.4174 | 0.0 |
MP | Na3GdCl6 | data_[Na9Gd3Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.1305]
_cell_length_b [7.1305]
_cell_length_c [19.0423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na3GdCl6]
_chemical_formula_sum '[Na9 Gd3 Cl18]'
_cell_volume [838.4706]
_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
[
Na Na0 6 0.0000 0.0000 0.1997 1
Na Na1 3 -0.0000 0.0000 0.5000 1
Gd Gd2 3 0.0000 0.0000 0.0000 1
Cl Cl3 18 0.0209 0.3089 0.0860 1
] | 3.024 | 0.011 | 0.5501 | 0.0164 |
MP | Pr2(MoO4)3 | data_[Pr24Mo36O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
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 [17.1219]
_cell_length_b [11.9904]
_cell_length_c [16.1956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4576]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pr2(MoO4)3]
_chemical_formula_sum '[Pr24 Mo36 O144]'
_cell_volume [3153.8942]
_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
[
Pr Pr0 8 0.0067 0.3756 0.0888 1
Pr Pr1 8 0.1655 0.1216 0.4772 1
Pr Pr2 8 0.1658 0.1281 0.8027 1
Mo Mo3 8 0.0069 0.1279 0.9209 1
Mo Mo4 8 0.1620 0.3851 0.9658 1
Mo Mo5 8 0.1670 0.3680 0.3096 1
Mo Mo6 8 0.1710 0.3756 0.6369 1
Mo Mo7 4 0.0000 0.1265 0.2500 1
O O8 8 0.0454 0.1962 0.6786 1
O O9 8 0.0455 0.2261 0.0070 1
O O10 8 0.0488 0.2032 0.3527 1
O O11 8 0.0730 0.0526 0.5532 1
O O12 8 0.0734 0.4579 0.9843 1
O O13 8 0.0760 0.0369 0.2339 1
O O14 8 0.0862 0.4460 0.3312 1
O O15 8 0.0924 0.0471 0.9028 1
O O16 8 0.0991 0.4698 0.6570 1
O O17 8 0.1132 0.2897 0.2143 1
O O18 8 0.1186 0.3023 0.5348 1
O O19 8 0.1307 0.2857 0.8794 1
O O20 8 0.2062 0.2819 0.7256 1
O O21 8 0.2147 0.3199 0.0666 1
O O22 8 0.2179 0.2827 0.4077 1
O O23 8 0.2353 0.4816 0.9479 1
O O24 8 0.2412 0.0482 0.3765 1
O O25 8 0.2452 0.4439 0.2820 1
] | 3.601 | 0.035 | 0.5921 | 0.0411 |
MP | LiNiPO4 | data_[Li24Ni24P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_5]
_cell_length_a [9.9010]
_cell_length_b [9.9010]
_cell_length_c [22.5801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [170]
_chemical_formula_structural [LiNiPO4]
_chemical_formula_sum '[Li24 Ni24 P24 O96]'
_cell_volume [1916.9670]
_cell_formula_units_Z [24]
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 6 0.0050 0.4666 0.5878 1
Li Li1 6 0.0411 0.9419 0.4133 1
Li Li2 6 0.0638 0.5184 0.2546 1
Li Li3 6 0.0742 0.5819 0.9133 1
Ni Ni4 6 0.1035 0.2956 0.6802 1
Ni Ni5 6 0.1455 0.8307 0.6790 1
Ni Ni6 6 0.1804 0.7782 0.3784 1
Ni Ni7 6 0.3001 0.6461 0.4833 1
P P8 6 0.1242 0.3571 0.8134 1
P P9 6 0.1258 0.7799 0.5122 1
P P10 6 0.1449 0.3166 0.4799 1
P P11 6 0.3132 0.6355 0.6739 1
O O12 6 0.0069 0.6877 0.5620 1
O O13 6 0.0082 0.2134 0.8507 1
O O14 6 0.0128 0.7040 0.8010 1
O O15 6 0.0210 0.1565 0.5042 1
O O16 6 0.0488 0.3592 0.7535 1
O O17 6 0.0669 0.1895 0.1665 1
O O18 6 0.0735 0.7279 0.1340 1
O O19 6 0.0812 0.6768 0.4553 1
O O20 6 0.0940 0.3565 0.4202 1
O O21 6 0.1622 0.6432 0.6730 1
O O22 6 0.1633 0.5078 0.8476 1
O O23 6 0.1694 0.4462 0.5248 1
O O24 6 0.1871 0.4777 0.1965 1
O O25 6 0.1999 0.7174 0.9777 1
O O26 6 0.2197 0.6698 0.3109 1
O O27 6 0.2548 0.6202 0.0708 1
] | 3.461 | 0.124 | 0.5825 | 0.1093 |
MP | K2MoSeO6 | data_[K8Mo4Se4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
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 [6.2936]
_cell_length_b [15.5565]
_cell_length_c [7.7754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2MoSeO6]
_chemical_formula_sum '[K8 Mo4 Se4 O24]'
_cell_volume [702.3721]
_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 0.1058 0.5543 0.8134 1
K K1 4 0.3582 0.1983 0.6108 1
Mo Mo2 4 0.4606 0.5631 0.3168 1
Se Se3 4 0.1016 0.6738 0.3782 1
O O4 4 0.0491 0.7286 0.7770 1
O O5 4 0.1054 0.6042 0.1983 1
O O6 4 0.2913 0.0196 0.9919 1
O O7 4 0.3710 0.0222 0.6520 1
O O8 4 0.4041 0.6646 0.4914 1
O O9 4 0.4148 0.1368 0.2907 1
] | 3.475 | 0.0 | 0.5835 | 0.0 |
MP | TaI2O | data_[Ta4I8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
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 [16.7183]
_cell_length_b [3.9033]
_cell_length_c [7.5335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6754]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaI2O]
_chemical_formula_sum '[Ta4 I8 O4]'
_cell_volume [475.5738]
_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
[
Ta Ta0 4 0.0001 0.0000 0.2936 1
I I1 4 0.1166 0.0000 0.0654 1
I I2 4 0.1433 0.0000 0.5808 1
O O3 4 0.0001 0.5000 0.2870 1
] | 0.887 | 0.0 | 0.2936 | 0.0 |
MP | Si | data_[Si68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [10.4114]
_cell_length_b [10.4114]
_cell_length_c [17.0562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Si]
_chemical_formula_sum '[Si68]'
_cell_volume [1601.1475]
_cell_formula_units_Z [68]
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 0.0498 0.3304 0.0646 1
Si Si1 12 0.0843 0.5421 0.1352 1
Si Si2 12 0.1235 0.2469 0.6387 1
Si Si3 6 0.0693 0.5346 0.7500 1
Si Si4 6 0.2022 0.4044 0.7500 1
Si Si5 4 0.0000 0.0000 0.1817 1
Si Si6 4 0.3333 0.6667 0.1804 1
] | 1.36 | 0.084 | 0.3737 | 0.0813 |
MP | Mg2FeO4 | data_[Mg8Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1629]
_cell_length_b [5.9187]
_cell_length_c [11.0265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg2FeO4]
_chemical_formula_sum '[Mg8 Fe4 O16]'
_cell_volume [297.8942]
_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
[
Mg Mg0 4 0.0043 0.1148 0.2459 1
Mg Mg1 4 0.2920 0.6296 0.5389 1
Fe Fe2 4 0.2711 0.1307 0.5285 1
O O3 4 0.1811 0.1384 0.1153 1
O O4 4 0.1840 0.6020 0.1199 1
O O5 4 0.2651 0.1411 0.8924 1
O O6 4 0.2935 0.6208 0.8924 1
] | 0.014 | 0.137 | 0.0138 | 0.1179 |
MP | NaNiBP2O11 | data_[Na6Ni6B6P12O66]
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
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_122]
_cell_length_a [9.1752]
_cell_length_b [9.1752]
_cell_length_c [16.1930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [178]
_chemical_formula_structural [NaNiBP2O11]
_chemical_formula_sum '[Na6 Ni6 B6 P12 O66]'
_cell_volume [1180.5479]
_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
[
Na Na0 6 0.1959 0.3918 0.2500 1
Ni Ni1 6 0.1296 0.5648 0.0833 1
B B2 6 0.1573 0.3146 0.7500 1
P P3 12 0.1757 0.3980 0.9160 1
O O4 12 0.0214 0.2213 0.9347 1
O O5 12 0.0630 0.3929 0.5500 1
O O6 12 0.1538 0.5367 0.9566 1
O O7 12 0.1869 0.4289 0.8204 1
O O8 12 0.1999 0.4671 0.3963 1
O O9 6 0.0000 0.1616 0.3333 1
] | 0.042 | 0.363 | 0.0329 | 0.2384 |
MP | Li2V3CoO8 | data_[Li8V12Co4O32]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0608]
_cell_length_b [5.9764]
_cell_length_c [10.2438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4043]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2V3CoO8]
_chemical_formula_sum '[Li8 V12 Co4 O32]'
_cell_volume [580.9547]
_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 8 0.1857 0.2531 0.8120 1
V V1 4 0.0000 0.0000 0.0000 1
V V2 4 0.0000 0.2481 0.2500 1
V V3 4 0.0000 0.5000 0.0000 1
Co Co4 4 0.2500 0.2500 0.5000 1
O O5 8 0.1079 0.2346 0.1235 1
O O6 8 0.1172 0.2400 0.6040 1
O O7 8 0.1184 0.4671 0.3755 1
O O8 8 0.1206 0.0261 0.3808 1
] | 0.879 | 0.147 | 0.292 | 0.1243 |
MP | Na2ZnH8(SO6)2 | data_[Na4Zn2H16S4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5749]
_cell_length_b [8.3724]
_cell_length_c [11.1714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2ZnH8(SO6)2]
_chemical_formula_sum '[Na4 Zn2 H16 S4 O24]'
_cell_volume [514.4227]
_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 4 0.1189 0.5726 0.8619 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
H H2 4 0.2289 0.1361 0.8453 1
H H3 4 0.2368 0.5535 0.3180 1
H H4 4 0.2449 0.2274 0.5122 1
H H5 4 0.3285 0.1955 0.1387 1
S S6 4 0.3779 0.7119 0.1363 1
O O7 4 0.1292 0.0364 0.8362 1
O O8 4 0.1807 0.2145 0.0778 1
O O9 4 0.2173 0.5848 0.0775 1
O O10 4 0.3172 0.6302 0.5780 1
O O11 4 0.3601 0.1767 0.3730 1
O O12 4 0.3605 0.7208 0.2695 1
] | 4.941 | 0.001 | 0.6702 | 0.0024 |
MP | K2CS3O | data_[K8C4S12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [P2_1/c]
_cell_length_a [6.6164]
_cell_length_b [16.0930]
_cell_length_c [9.1822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.0411]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2CS3O]
_chemical_formula_sum '[K8 C4 S12 O4]'
_cell_volume [726.1019]
_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 0.0411 0.6987 0.4361 1
K K1 4 0.0970 0.5566 0.8224 1
C C2 4 0.3694 0.6304 0.2792 1
S S3 4 0.0223 0.6249 0.1013 1
S S4 4 0.4036 0.0531 0.1591 1
S S5 4 0.4751 0.2199 0.0848 1
O O6 4 0.3135 0.7099 0.8440 1
] | 1.794 | 0.396 | 0.4314 | 0.253 |
MP | AgMo2P3O13 | data_[Ag4Mo8P12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4948]
_cell_length_b [22.7370]
_cell_length_c [8.8692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.4160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgMo2P3O13]
_chemical_formula_sum '[Ag4 Mo8 P12 O52]'
_cell_volume [1053.9830]
_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
[
Ag Ag0 4 0.4614 0.6318 0.7936 1
Mo Mo1 4 0.0520 0.5634 0.2741 1
Mo Mo2 4 0.2418 0.2078 0.9642 1
P P3 4 0.0277 0.0835 0.6521 1
P P4 4 0.1447 0.7036 0.4090 1
P P5 4 0.4819 0.5981 0.2011 1
O O6 4 0.0089 0.7392 0.8045 1
O O7 4 0.0150 0.5234 0.7936 1
O O8 4 0.0530 0.6531 0.2661 1
O O9 4 0.0831 0.6900 0.5519 1
O O10 4 0.1348 0.0799 0.5374 1
O O11 4 0.1731 0.1247 0.8187 1
O O12 4 0.2224 0.5598 0.5128 1
O O13 4 0.2594 0.6123 0.9824 1
O O14 4 0.3090 0.2240 0.5646 1
O O15 4 0.3126 0.0654 0.2989 1
O O16 4 0.3665 0.5575 0.2706 1
O O17 4 0.4368 0.1582 0.2057 1
O O18 4 0.4387 0.7091 0.5340 1
] | 2.024 | 0.006 | 0.4578 | 0.0101 |
MP | Ni3(AsO4)2 | data_[Ni12As8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.0200]
_cell_length_b [11.3926]
_cell_length_c [8.2870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ni3(AsO4)2]
_chemical_formula_sum '[Ni12 As8 O32]'
_cell_volume [568.3485]
_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
[
Ni Ni0 8 0.2500 0.1338 0.2500 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
As As2 8 0.0000 0.1235 0.6150 1
O O3 16 0.2372 0.1207 0.4991 1
O O4 8 0.0000 0.0007 0.7496 1
O O5 8 0.0000 0.2474 0.7332 1
] | 2.152 | 0.0 | 0.4715 | 0.0 |
MP | SrGaBO4 | data_[Sr8Ga8B8O32]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [9.1197]
_cell_length_b [15.5548]
_cell_length_c [5.9827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [SrGaBO4]
_chemical_formula_sum '[Sr8 Ga8 B8 O32]'
_cell_volume [848.6761]
_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
[
Sr Sr0 4 0.0739 0.8793 0.4974 1
Sr Sr1 4 0.2132 0.0214 0.9970 1
Ga Ga2 4 0.0364 0.3465 0.7525 1
Ga Ga3 4 0.0382 0.3456 0.2532 1
B B4 4 0.0197 0.8132 0.9998 1
B B5 4 0.2072 0.5758 0.5023 1
O O6 4 0.0074 0.7708 0.2046 1
O O7 4 0.0178 0.7688 0.7969 1
O O8 4 0.0307 0.9010 0.9971 1
O O9 4 0.1234 0.3918 0.0030 1
O O10 4 0.1410 0.5946 0.7062 1
O O11 4 0.1422 0.5981 0.2996 1
O O12 4 0.1540 0.3540 0.5035 1
O O13 4 0.1597 0.0343 0.4990 1
] | 3.768 | 0.0 | 0.6031 | 0.0 |
MP | Li3Co2(CO3)4 | data_[Li6Co4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.0348]
_cell_length_b [9.7190]
_cell_length_c [8.5785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3Co2(CO3)4]
_chemical_formula_sum '[Li6 Co4 C8 O24]'
_cell_volume [550.0108]
_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 0.2521 0.1050 0.5995 1
Li Li1 2 0.2523 0.8847 0.9068 1
Li Li2 2 0.3200 0.1808 0.1840 1
Co Co3 2 0.1948 0.6400 0.6751 1
Co Co4 2 0.2964 0.3684 0.8039 1
C C5 2 0.0086 0.8847 0.5259 1
C C6 2 0.0245 0.0198 0.1194 1
C C7 2 0.4842 0.9849 0.3975 1
C C8 2 0.4889 0.1142 0.9727 1
O O9 2 0.0069 0.1273 0.2025 1
O O10 2 0.0240 0.5147 0.4968 1
O O11 2 0.0870 0.2943 0.5854 1
O O12 2 0.0928 0.4115 0.8932 1
O O13 2 0.1414 0.8441 0.6650 1
O O14 2 0.1583 0.0184 0.0502 1
O O15 2 0.3556 0.1646 0.8368 1
O O16 2 0.3775 0.9721 0.4861 1
O O17 2 0.4186 0.6989 0.9092 1
O O18 2 0.4455 0.6056 0.6262 1
O O19 2 0.4768 0.3784 0.6834 1
O O20 2 0.4867 0.4826 0.0156 1
] | 0.72 | 0.121 | 0.2588 | 0.1073 |
MP | Mg14MnNiO16 | data_[Mg14Mn1Ni1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.2732]
_cell_length_b [8.5406]
_cell_length_c [8.5419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Mg14MnNiO16]
_chemical_formula_sum '[Mg14 Mn1 Ni1 O16]'
_cell_volume [311.7431]
_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
[
Mg Mg0 4 0.0000 0.2517 0.2504 1
Mg Mg1 2 0.5000 0.0000 0.2521 1
Mg Mg2 2 0.5000 0.2506 0.5000 1
Mg Mg3 2 0.5000 0.2534 0.0000 1
Mg Mg4 2 0.5000 0.5000 0.2486 1
Mg Mg5 1 0.0000 0.0000 0.5000 1
Mg Mg6 1 0.0000 0.5000 0.5000 1
Mn Mn7 1 0.0000 0.0000 0.0000 1
Ni Ni8 1 0.0000 0.5000 0.0000 1
O O9 4 0.5000 0.2498 0.2492 1
O O10 2 0.0000 0.0000 0.2573 1
O O11 2 0.0000 0.2512 0.5000 1
O O12 2 0.0000 0.2569 0.0000 1
O O13 2 0.0000 0.5000 0.2516 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 1.89 | 0.012 | 0.4427 | 0.0176 |
MP | SiWO4 | data_[Si24W24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [11.5769]
_cell_length_b [11.5769]
_cell_length_c [11.5769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [SiWO4]
_chemical_formula_sum '[Si24 W24 O96]'
_cell_volume [1551.5920]
_cell_formula_units_Z [24]
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 0.0000 0.2500 0.3750 1
W W1 24 0.0000 0.2500 0.1250 1
O O2 96 0.0320 0.0633 0.6623 1
] | 1.987 | 0.272 | 0.4537 | 0.1948 |
MP | SbF4 | data_[Sb16F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6075]
_cell_length_b [12.2560]
_cell_length_c [11.8198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbF4]
_chemical_formula_sum '[Sb16 F64]'
_cell_volume [1331.6679]
_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
[
Sb Sb0 4 0.2013 0.5913 0.7923 1
Sb Sb1 4 0.2276 0.1591 0.5452 1
Sb Sb2 4 0.2401 0.5787 0.4415 1
Sb Sb3 4 0.3848 0.6526 0.1486 1
F F4 4 0.0872 0.1186 0.6222 1
F F5 4 0.0928 0.0078 0.8389 1
F F6 4 0.1126 0.2243 0.9634 1
F F7 4 0.1378 0.7068 0.3682 1
F F8 4 0.1397 0.0564 0.4176 1
F F9 4 0.1423 0.5804 0.5628 1
F F10 4 0.1772 0.6587 0.1017 1
F F11 4 0.3306 0.2455 0.6773 1
F F12 4 0.3314 0.0217 0.2720 1
F F13 4 0.3412 0.6119 0.9587 1
F F14 4 0.3441 0.6999 0.7552 1
F F15 4 0.3479 0.0327 0.6282 1
F F16 4 0.3521 0.5844 0.3263 1
F F17 4 0.3545 0.0418 0.0118 1
F F18 4 0.3744 0.1844 0.4689 1
F F19 4 0.3831 0.6793 0.5409 1
] | 3.451 | 0.0 | 0.5818 | 0.0 |
MP | SmTlO2 | data_[Sm2Tl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6079]
_cell_length_b [3.6079]
_cell_length_c [12.9974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SmTlO2]
_chemical_formula_sum '[Sm2 Tl2 O4]'
_cell_volume [146.5237]
_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
[
Sm Sm0 2 0.0000 0.0000 0.0000 1
Tl Tl1 2 0.3333 0.6667 0.7500 1
O O2 4 0.3333 0.6667 0.4117 1
] | 1.743 | 0.098 | 0.4252 | 0.0914 |
MP | RbInS2 | data_[Rb16In16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.3056]
_cell_length_b [11.3093]
_cell_length_c [15.8450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2621]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbInS2]
_chemical_formula_sum '[Rb16 In16 S32]'
_cell_volume [1993.5145]
_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
[
Rb Rb0 8 0.0351 0.3122 0.8882 1
Rb Rb1 8 0.2155 0.0622 0.6119 1
In In2 8 0.1018 0.3116 0.1607 1
In In3 8 0.1464 0.0634 0.3400 1
S S4 8 0.0461 0.1876 0.4365 1
S S5 8 0.2040 0.4367 0.0650 1
S S6 8 0.2422 0.3128 0.7501 1
S S7 4 0.0000 0.0703 0.7500 1
S S8 4 0.0000 0.4452 0.2500 1
] | 2.413 | 0.0 | 0.4974 | 0.0 |
MP | BaSr2Mg(SiO4)2 | data_[Ba1Sr2Mg1Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.5638]
_cell_length_b [5.5638]
_cell_length_c [7.0888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [BaSr2Mg(SiO4)2]
_chemical_formula_sum '[Ba1 Sr2 Mg1 Si2 O8]'
_cell_volume [190.0375]
_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
[
Ba Ba0 1 0.0000 0.0000 0.5000 1
Sr Sr1 2 0.3333 0.6667 0.8354 1
Mg Mg2 1 0.0000 0.0000 0.0000 1
Si Si3 2 0.3333 0.6667 0.2700 1
O O4 6 0.1752 0.3503 0.1774 1
O O5 2 0.3333 0.6667 0.4983 1
] | 4.759 | 0.0 | 0.6608 | 0.0 |
MP | S5N4O3 | data_[S20N16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4440]
_cell_length_b [10.9616]
_cell_length_c [12.8264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [S5N4O3]
_chemical_formula_sum '[S20 N16 O12]'
_cell_volume [909.3781]
_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
[
S S0 4 0.0613 0.1595 0.9465 1
S S1 4 0.1233 0.5692 0.9053 1
S S2 4 0.2696 0.0414 0.8240 1
S S3 4 0.3002 0.1123 0.3016 1
S S4 4 0.3277 0.6671 0.7874 1
N N5 4 0.1188 0.0545 0.6863 1
N N6 4 0.1582 0.7004 0.6533 1
N N7 4 0.1885 0.0631 0.9162 1
N N8 4 0.2559 0.5439 0.8341 1
O O9 4 0.0919 0.1621 0.2355 1
O O10 4 0.4034 0.0881 0.2327 1
O O11 4 0.4268 0.1633 0.4211 1
] | 1.851 | 0.228 | 0.4382 | 0.1716 |
MP | GeAs | data_[Ge12As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.6496]
_cell_length_b [3.8333]
_cell_length_c [9.9023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [GeAs]
_chemical_formula_sum '[Ge12 As12]'
_cell_volume [610.9678]
_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
[
Ge Ge0 4 0.0674 0.0000 0.5914 1
Ge Ge1 4 0.1307 0.5000 0.9203 1
Ge Ge2 4 0.2402 0.5000 0.7900 1
As As3 4 0.0367 0.0000 0.8274 1
As As4 4 0.1535 0.5000 0.5461 1
As As5 4 0.1611 0.5000 0.1798 1
] | 0.511 | 0.0 | 0.208 | 0.0 |
MP | Rb2Tb10C4Br19 | data_[Rb8Tb40C16Br76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tb 1.1000 1.7500 0.9815
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.8693]
_cell_length_b [23.4435]
_cell_length_c [14.5848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Rb2Tb10C4Br19]
_chemical_formula_sum '[Rb8 Tb40 C16 Br76]'
_cell_volume [4400.2529]
_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 0.2291 0.7500 1
Rb Rb1 4 0.0000 0.5000 0.0000 1
Tb Tb2 8 0.1008 0.1734 0.3126 1
Tb Tb3 8 0.1118 0.3276 0.3168 1
Tb Tb4 8 0.1164 0.0211 0.3124 1
Tb Tb5 8 0.1280 0.2647 0.0863 1
Tb Tb6 8 0.1313 0.0878 0.0853 1
C C7 8 0.0309 0.0909 0.2091 1
C C8 8 0.0311 0.2573 0.2096 1
Br Br9 8 0.0039 0.1748 0.9976 1
Br Br10 8 0.0079 0.3452 0.4940 1
Br Br11 8 0.2355 0.3249 0.6589 1
Br Br12 8 0.2364 0.4922 0.6651 1
Br Br13 8 0.2364 0.1585 0.6712 1
Br Br14 8 0.2435 0.2490 0.8983 1
Br Br15 8 0.2456 0.0959 0.4043 1
Br Br16 8 0.2482 0.4266 0.4055 1
Br Br17 4 0.0000 0.0000 0.0000 1
Br Br18 4 0.0000 0.0736 0.7500 1
Br Br19 4 0.0000 0.4231 0.2500 1
] | 0.155 | 0.0 | 0.0896 | 0.0 |
MP | NbSbO4 | data_[Nb4Sb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.6917]
_cell_length_b [11.9944]
_cell_length_c [5.0785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [NbSbO4]
_chemical_formula_sum '[Nb4 Sb4 O16]'
_cell_volume [346.6977]
_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
[
Nb Nb0 4 0.1349 0.2500 0.7500 1
Sb Sb1 4 0.2500 0.0000 0.1896 1
O O2 8 0.0766 0.0946 0.9159 1
O O3 8 0.1573 0.6985 0.0081 1
] | 2.353 | 0.003 | 0.4917 | 0.0058 |
MP | Li2V4P4O15 | data_[Li16V32P32O120]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7686]
_cell_length_b [14.1241]
_cell_length_c [18.3173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9619]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2V4P4O15]
_chemical_formula_sum '[Li16 V32 P32 O120]'
_cell_volume [2735.1656]
_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 8 0.1068 0.4494 0.4282 1
Li Li1 8 0.2411 0.2216 0.2579 1
V V2 8 0.0907 0.1840 0.5642 1
V V3 8 0.0937 0.0487 0.0703 1
V V4 4 0.0000 0.0448 0.2500 1
V V5 4 0.0000 0.1873 0.7500 1
V V6 4 0.0000 0.4562 0.7500 1
V V7 4 0.2500 0.2500 0.0000 1
P P8 8 0.1154 0.3482 0.8795 1
P P9 8 0.1597 0.0647 0.8991 1
P P10 8 0.1671 0.1459 0.3978 1
P P11 8 0.2274 0.0705 0.6812 1
O O12 8 0.0405 0.4425 0.8720 1
O O13 8 0.0519 0.0648 0.9475 1
O O14 8 0.0566 0.1537 0.4411 1
O O15 8 0.0625 0.2769 0.9300 1
O O16 8 0.0965 0.0709 0.8168 1
O O17 8 0.1114 0.3127 0.7977 1
O O18 8 0.1224 0.1533 0.3130 1
O O19 8 0.1425 0.4329 0.2695 1
O O20 8 0.1457 0.0195 0.1872 1
O O21 8 0.1568 0.1669 0.6900 1
O O22 8 0.2236 0.2918 0.5706 1
O O23 8 0.2258 0.0377 0.4143 1
O O24 8 0.2308 0.0711 0.5940 1
O O25 8 0.2380 0.3632 0.0762 1
O O26 8 0.2443 0.1423 0.0813 1
] | 2.114 | 0.072 | 0.4675 | 0.0722 |
MP | Sr(AlTe2)2 | data_[Sr2Al4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I422]
_cell_length_a [8.4337]
_cell_length_b [8.4337]
_cell_length_c [6.7327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [97]
_chemical_formula_structural [Sr(AlTe2)2]
_chemical_formula_sum '[Sr2 Al4 Te8]'
_cell_volume [478.8788]
_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
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.5000 0.0000 1
Te Te2 8 0.1719 0.3281 0.2500 1
] | 1.445 | 0.0 | 0.386 | 0.0 |
MP | LiMn2O4 | data_[Li1Mn2O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.9558]
_cell_length_b [5.1300]
_cell_length_c [5.2077]
_cell_angle_alpha [108.3419]
_cell_angle_beta [90.3700]
_cell_angle_gamma [93.5277]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMn2O4]
_chemical_formula_sum '[Li1 Mn2 O4]'
_cell_volume [74.7858]
_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 0.5000 0.0000 0.5000 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
Mn Mn2 1 0.5000 0.5000 0.0000 1
O O3 2 0.0392 0.2382 0.7811 1
O O4 2 0.4766 0.7795 0.7997 1
] | 1.052 | 0.046 | 0.3242 | 0.0509 |
MP | SiO2 | data_[Si4O8]
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 [P4_32_12]
_cell_length_a [5.0844]
_cell_length_b [5.0844]
_cell_length_c [7.0978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si4 O8]'
_cell_volume [183.4840]
_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 0.2055 0.2055 0.0000 1
O O1 8 0.0942 0.7590 0.5756 1
] | 5.508 | 0.005 | 0.6975 | 0.0088 |
MP | Na2ZnP4(H4O5)4 | data_[Na4Zn2P8H32O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
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 [7.2925]
_cell_length_b [10.8826]
_cell_length_c [12.1659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8626]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2ZnP4(H4O5)4]
_chemical_formula_sum '[Na4 Zn2 P8 H32 O40]'
_cell_volume [868.7948]
_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 4 0.2988 0.6719 0.0440 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
P P2 4 0.1790 0.2413 0.4175 1
P P3 4 0.4599 0.5446 0.7209 1
H H4 4 0.0038 0.1181 0.6930 1
H H5 4 0.0206 0.0691 0.3968 1
H H6 4 0.0294 0.6651 0.3420 1
H H7 4 0.1675 0.5345 0.8069 1
H H8 4 0.2362 0.5899 0.3953 1
H H9 4 0.3535 0.2039 0.7874 1
H H10 4 0.3952 0.1088 0.5558 1
H H11 4 0.4074 0.0875 0.0770 1
O O12 4 0.0056 0.1565 0.4235 1
O O13 4 0.0977 0.5561 0.8587 1
O O14 4 0.1377 0.6306 0.4187 1
O O15 4 0.1425 0.2411 0.7841 1
O O16 4 0.1879 0.1388 0.9844 1
O O17 4 0.2313 0.5304 0.6787 1
O O18 4 0.3868 0.1695 0.4854 1
O O19 4 0.4071 0.0176 0.6448 1
O O20 4 0.4690 0.5429 0.3592 1
O O21 4 0.4985 0.6823 0.6923 1
] | 5.217 | 0.007 | 0.6838 | 0.0115 |
MP | Ba3NdIrRuO9 | data_[Ba6Nd2Ir2Ru2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Ir 2.2000 1.3500 0.7650
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [6.0004]
_cell_length_b [6.0004]
_cell_length_c [14.9952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ba3NdIrRuO9]
_chemical_formula_sum '[Ba6 Nd2 Ir2 Ru2 O18]'
_cell_volume [467.5720]
_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 0.0000 0.0000 0.2497 1
Ba Ba1 2 0.3333 0.6667 0.1018 1
Ba Ba2 2 0.3333 0.6667 0.3991 1
Nd Nd3 2 0.0000 0.0000 0.0017 1
Ir Ir4 2 0.3333 0.6667 0.6668 1
Ru Ru5 2 0.3333 0.6667 0.8343 1
O O6 6 0.0192 0.5096 0.7508 1
O O7 6 0.1775 0.3550 0.5908 1
O O8 6 0.1784 0.3569 0.9072 1
] | 0.001 | 0.0 | 0.0017 | 0.0 |
MP | Nb2MoW | data_[Nb4Mo2W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.2164]
_cell_length_b [11.0083]
_cell_length_c [15.5690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Nb2MoW]
_chemical_formula_sum '[Nb4 Mo2 W2]'
_cell_volume [1579.5931]
_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
[
Nb Nb0 4 0.2482 0.0000 0.0000 1
Mo Mo1 2 0.0000 0.0000 0.0000 1
W W2 2 0.0000 0.5000 0.5000 1
] | 0.113 | 4.798 | 0.0707 | 0.956 |
MP | Li2Fe(CoO3)2 | data_[Li8Fe4Co8O24]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [10.1307]
_cell_length_b [5.1421]
_cell_length_c [8.6379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [Li2Fe(CoO3)2]
_chemical_formula_sum '[Li8 Fe4 Co8 O24]'
_cell_volume [449.9739]
_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 8 0.2495 0.1034 0.7464 1
Fe Fe1 4 0.0000 0.0000 0.4981 1
Co Co2 4 0.0000 0.0000 0.1671 1
Co Co3 4 0.0000 0.0000 0.8388 1
O O4 8 0.0970 0.3447 0.5046 1
O O5 8 0.0998 0.3267 0.1764 1
O O6 8 0.1102 0.3567 0.8205 1
] | 0.925 | 0.1 | 0.3009 | 0.0929 |
MP | NbAgO3 | data_[Nb8Ag8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [15.7658]
_cell_length_b [5.6622]
_cell_length_c [5.7673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [NbAgO3]
_chemical_formula_sum '[Nb8 Ag8 O24]'
_cell_volume [514.8490]
_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
[
Nb Nb0 4 0.1252 0.2436 0.2998 1
Nb Nb1 4 0.3752 0.2447 0.2335 1
Ag Ag2 4 0.2503 0.2564 0.7625 1
Ag Ag3 2 0.0000 0.2592 0.7897 1
Ag Ag4 2 0.5000 0.2593 0.7418 1
O O5 4 0.1099 0.4568 0.5488 1
O O6 4 0.1405 0.0404 0.9714 1
O O7 4 0.2502 0.3160 0.2658 1
O O8 4 0.3578 0.0294 0.5484 1
O O9 4 0.3925 0.4701 0.9942 1
O O10 2 0.0000 0.1992 0.2407 1
O O11 2 0.5000 0.1845 0.2864 1
] | 1.736 | 0.04 | 0.4244 | 0.0456 |
MP | Ge2SeN2 | data_[Ge8Se4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.2780]
_cell_length_b [5.9031]
_cell_length_c [5.1832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ge2SeN2]
_chemical_formula_sum '[Ge8 Se4 N8]'
_cell_volume [345.0747]
_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
[
Ge Ge0 8 0.1839 0.1499 0.8337 1
Se Se1 4 0.0000 0.2898 0.6740 1
N N2 8 0.2186 0.1281 0.1813 1
] | 1.696 | 0.067 | 0.4194 | 0.0682 |
MP | Sr5ZrTi4O15 | data_[Sr5Zr1Ti4O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0140]
_cell_length_b [4.0140]
_cell_length_c [19.9376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sr5ZrTi4O15]
_chemical_formula_sum '[Sr5 Zr1 Ti4 O15]'
_cell_volume [321.2347]
_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
[
Sr Sr0 2 0.5000 0.5000 0.1094 1
Sr Sr1 2 0.5000 0.5000 0.3032 1
Sr Sr2 1 0.5000 0.5000 0.5000 1
Zr Zr3 1 0.0000 0.0000 0.0000 1
Ti Ti4 2 0.0000 0.0000 0.2042 1
Ti Ti5 2 0.0000 0.0000 0.4011 1
O O6 4 0.0000 0.5000 0.2044 1
O O7 4 0.0000 0.5000 0.4009 1
O O8 2 0.0000 0.0000 0.1077 1
O O9 2 0.0000 0.0000 0.3031 1
O O10 2 0.0000 0.5000 0.0000 1
O O11 1 0.0000 0.0000 0.5000 1
] | 1.76 | 0.031 | 0.4273 | 0.0374 |
MP | Ti4(PO5)3 | data_[Ti96P72O360]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [22.4049]
_cell_length_b [39.0253]
_cell_length_c [7.5020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ti4(PO5)3]
_chemical_formula_sum '[Ti96 P72 O360]'
_cell_volume [6559.4153]
_cell_formula_units_Z [24]
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
[
Ti Ti0 16 0.0327 0.0407 0.0495 1
Ti Ti1 16 0.0369 0.2030 0.5577 1
Ti Ti2 16 0.0454 0.3764 0.0994 1
Ti Ti3 16 0.0526 0.1204 0.3026 1
Ti Ti4 16 0.1150 0.4564 0.0989 1
Ti Ti5 16 0.1170 0.2850 0.5910 1
P P6 16 0.0017 0.1679 0.9520 1
P P7 16 0.0816 0.4143 0.7136 1
P P8 16 0.0824 0.2504 0.2063 1
P P9 16 0.0856 0.0814 0.6885 1
P P10 8 0.0000 0.0000 0.4327 1
O O11 16 0.0094 0.1633 0.4813 1
O O12 16 0.0312 0.3574 0.3284 1
O O13 16 0.0354 0.2737 0.1191 1
O O14 16 0.0366 0.1482 0.0950 1
O O15 16 0.0368 0.4758 0.0470 1
O O16 16 0.0379 0.3928 0.8319 1
O O17 16 0.0427 0.1032 0.5704 1
O O18 16 0.0429 0.0207 0.3087 1
O O19 16 0.0433 0.3077 0.5400 1
O O20 16 0.0457 0.1892 0.8342 1
O O21 16 0.0458 0.4385 0.5965 1
O O22 16 0.0483 0.0625 0.8285 1
O O23 16 0.0521 0.2244 0.3310 1
O O24 16 0.0741 0.0809 0.2122 1
O O25 16 0.0816 0.4163 0.1690 1
O O26 16 0.0934 0.2449 0.6723 1
O O27 16 0.1174 0.0558 0.5653 1
O O28 16 0.1185 0.2319 0.0615 1
O O29 16 0.1192 0.3544 0.0323 1
O O30 16 0.1203 0.3899 0.6023 1
O O31 16 0.1240 0.4349 0.8393 1
O O32 16 0.1240 0.0231 0.0693 1
O O33 8 0.0000 0.0000 0.9812 1
] | 0.08 | 0.005 | 0.0543 | 0.0088 |
MP | Te(CF2)4 | data_[Te96C384F768]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fd-3c]
_cell_length_a [27.5543]
_cell_length_b [27.5543]
_cell_length_c [27.5543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [228]
_chemical_formula_structural [Te(CF2)4]
_chemical_formula_sum '[Te96 C384 F768]'
_cell_volume [20920.3000]
_cell_formula_units_Z [96]
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
[
Te Te0 96 0.0142 0.1250 0.2358 1
C C1 192 0.0077 0.0831 0.8662 1
C C2 192 0.0251 0.0863 0.1693 1
F F3 192 0.0006 0.0588 0.9073 1
F F4 192 0.0139 0.1807 0.8032 1
F F5 192 0.0509 0.1042 0.8651 1
F F6 192 0.0622 0.0679 0.6643 1
] | 3.537 | 0.463 | 0.5877 | 0.2811 |
MP | IrCl3 | data_[Ir2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [9.6589]
_cell_length_b [9.6589]
_cell_length_c [3.3933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [IrCl3]
_chemical_formula_sum '[Ir2 Cl6]'
_cell_volume [274.1667]
_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
[
Ir Ir0 2 0.3333 0.6667 0.7500 1
Cl Cl1 6 0.2310 0.4620 0.2500 1
] | 0.728 | 0.472 | 0.2605 | 0.2847 |
MP | BaTb2(MoO4)4 | data_[Ba4Tb8Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
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 [5.3403]
_cell_length_b [12.7455]
_cell_length_c [19.5642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaTb2(MoO4)4]
_chemical_formula_sum '[Ba4 Tb8 Mo16 O64]'
_cell_volume [1331.1490]
_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
[
Ba Ba0 4 0.0000 0.4681 0.2500 1
Tb Tb1 8 0.0033 0.3516 0.4673 1
Mo Mo2 8 0.0036 0.7608 0.3510 1
Mo Mo3 8 0.0109 0.0579 0.0907 1
O O4 8 0.1173 0.0818 0.3300 1
O O5 8 0.1248 0.3614 0.8255 1
O O6 8 0.1527 0.1716 0.0453 1
O O7 8 0.1633 0.2586 0.5667 1
O O8 8 0.2093 0.1944 0.7122 1
O O9 8 0.2331 0.0475 0.6027 1
O O10 8 0.2355 0.3522 0.1339 1
O O11 8 0.2421 0.4837 0.5350 1
] | 3.331 | 0.023 | 0.5732 | 0.0295 |
MP | Na2LiGaAs2 | data_[Na16Li8Ga8As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [12.1664]
_cell_length_b [14.1621]
_cell_length_c [5.9222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Na2LiGaAs2]
_chemical_formula_sum '[Na16 Li8 Ga8 As16]'
_cell_volume [1020.3985]
_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 0.0000 0.1759 0.2206 1
Na Na1 8 0.2500 0.1778 0.7500 1
Li Li2 8 0.1194 0.5000 0.5000 1
Ga Ga3 8 0.1314 0.0000 0.5000 1
As As4 8 0.0000 0.1069 0.7186 1
As As5 8 0.2500 0.1072 0.2500 1
] | 1.216 | 0.0 | 0.3516 | 0.0 |
MP | NbO2F | data_[Nb4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6411]
_cell_length_b [5.3180]
_cell_length_c [5.5105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0276]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NbO2F]
_chemical_formula_sum '[Nb4 O8 F4]'
_cell_volume [236.8768]
_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
[
Nb Nb0 4 0.2500 0.2500 0.5000 1
O O1 8 0.2084 0.0298 0.7385 1
F F2 4 0.0000 0.3473 0.2500 1
] | 1.4 | 0.111 | 0.3796 | 0.1005 |
MP | Li3NbFe3O8 | data_[Li3Nb1Fe3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
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 [6.0179]
_cell_length_b [6.0529]
_cell_length_c [6.0816]
_cell_angle_alpha [119.4112]
_cell_angle_beta [119.1307]
_cell_angle_gamma [90.6983]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3NbFe3O8]
_chemical_formula_sum '[Li3 Nb1 Fe3 O8]'
_cell_volume [159.1139]
_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 0.5000 0.0000 0.5000 1
Li Li1 1 0.5000 0.5000 0.0000 1
Li Li2 1 0.5000 0.5000 0.5000 1
Nb Nb3 1 0.0000 0.0000 0.0000 1
Fe Fe4 1 0.0000 0.0000 0.5000 1
Fe Fe5 1 0.0000 0.5000 0.0000 1
Fe Fe6 1 0.0000 0.5000 0.5000 1
O O7 2 0.2044 0.7240 0.4570 1
O O8 2 0.2254 0.7501 0.9880 1
O O9 2 0.2268 0.2527 0.0042 1
O O10 2 0.2338 0.2470 0.4699 1
] | 0.864 | 0.09 | 0.289 | 0.0857 |
MP | Li2VO2F3 | data_[Li8V4O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1666]
_cell_length_b [5.3989]
_cell_length_c [9.4610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2VO2F3]
_chemical_formula_sum '[Li8 V4 O8 F12]'
_cell_volume [366.0614]
_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 0.0320 0.2500 0.2730 1
Li Li1 4 0.1413 0.2500 0.5653 1
V V2 4 0.2147 0.2500 0.9430 1
O O3 8 0.1442 0.5079 0.4139 1
F F4 4 0.0000 0.0000 0.0000 1
F F5 4 0.1071 0.2500 0.7627 1
F F6 4 0.2454 0.7500 0.6486 1
] | 2.592 | 0.092 | 0.5139 | 0.0871 |
MP | Cs2HgI4 | data_[Cs4Hg2I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.1210]
_cell_length_b [8.6572]
_cell_length_c [11.3073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Cs2HgI4]
_chemical_formula_sum '[Cs4 Hg2 I8]'
_cell_volume [745.1571]
_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
[
Cs Cs0 2 0.1945 0.7614 0.5337 1
Cs Cs1 2 0.3067 0.7555 0.0927 1
Hg Hg2 2 0.1804 0.2603 0.2733 1
I I3 2 0.0394 0.4943 0.7898 1
I I4 2 0.0424 0.0228 0.7834 1
I I5 2 0.3568 0.2514 0.5442 1
I I6 2 0.4251 0.2562 0.1460 1
] | 2.066 | 0.001 | 0.4623 | 0.0024 |
MP | NdAl3(BO3)4 | data_[Nd3Al9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.4121]
_cell_length_b [9.4121]
_cell_length_c [7.3910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [NdAl3(BO3)4]
_chemical_formula_sum '[Nd3 Al9 B12 O36]'
_cell_volume [567.0363]
_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
[
Nd Nd0 3 0.0000 0.0000 0.0000 1
Al Al1 9 0.0000 0.4444 0.0000 1
B B2 9 0.0000 0.5582 0.5000 1
B B3 3 0.0000 0.0000 0.5000 1
O O4 18 0.0331 0.8135 0.1926 1
O O5 9 0.0000 0.1486 0.5000 1
O O6 9 0.0000 0.4095 0.5000 1
] | 5.308 | 0.009 | 0.6881 | 0.014 |
MP | FeP2O7 | data_[Fe4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0668]
_cell_length_b [8.3602]
_cell_length_c [9.3286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeP2O7]
_chemical_formula_sum '[Fe4 P8 O28]'
_cell_volume [509.7974]
_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
[
Fe Fe0 4 0.2655 0.0812 0.6374 1
P P1 4 0.0754 0.7221 0.2538 1
P P2 4 0.4650 0.7443 0.5352 1
O O3 4 0.0390 0.5827 0.1383 1
O O4 4 0.0956 0.2475 0.6879 1
O O5 4 0.1157 0.6197 0.6855 1
O O6 4 0.2721 0.6654 0.3981 1
O O7 4 0.3673 0.2338 0.5285 1
O O8 4 0.3968 0.6007 0.0857 1
O O9 4 0.4777 0.1126 0.8415 1
] | 0.184 | 0.114 | 0.1018 | 0.1026 |
MP | NdHO2 | data_[Nd2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.3572]
_cell_length_b [3.8526]
_cell_length_c [6.2933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4794]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NdHO2]
_chemical_formula_sum '[Nd2 H2 O4]'
_cell_volume [101.3039]
_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 2 0.3295 0.2383 0.6925 1
H H1 2 0.0446 0.6047 0.9717 1
O O2 2 0.2313 0.7373 0.9550 1
O O3 2 0.2433 0.7403 0.4673 1
] | 4.159 | 0.0 | 0.6273 | 0.0 |
MP | BaGeO3 | data_[Ba6Ge6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.7707]
_cell_length_b [9.1833]
_cell_length_c [9.3771]
_cell_angle_alpha [63.7319]
_cell_angle_beta [71.6649]
_cell_angle_gamma [78.2776]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaGeO3]
_chemical_formula_sum '[Ba6 Ge6 O18]'
_cell_volume [567.9853]
_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
[
Ba Ba0 1 0.0317 0.6530 0.9864 1
Ba Ba1 1 0.1750 0.2383 0.1885 1
Ba Ba2 1 0.3822 0.5623 0.2681 1
Ba Ba3 1 0.4204 0.8037 0.5566 1
Ba Ba4 1 0.6017 0.0122 0.9446 1
Ba Ba5 1 0.9114 0.4446 0.5798 1
Ge Ge6 1 0.1757 0.0793 0.7488 1
Ge Ge7 1 0.3261 0.3849 0.7378 1
Ge Ge8 1 0.5672 0.1507 0.5665 1
Ge Ge9 1 0.6463 0.2153 0.1966 1
Ge Ge10 1 0.6988 0.5708 0.8928 1
Ge Ge11 1 0.9626 0.9235 0.2146 1
O O12 1 0.0998 0.4781 0.2679 1
O O13 1 0.1817 0.8863 0.2224 1
O O14 1 0.2411 0.1784 0.8539 1
O O15 1 0.2528 0.5398 0.5686 1
O O16 1 0.2619 0.8754 0.8121 1
O O17 1 0.3041 0.4469 0.8919 1
O O18 1 0.3204 0.1820 0.5408 1
O O19 1 0.5014 0.0706 0.2387 1
O O20 1 0.5589 0.3993 0.0581 1
O O21 1 0.5593 0.3141 0.6469 1
O O22 1 0.6529 0.7146 0.9836 1
O O23 1 0.6549 0.6350 0.7012 1
O O24 1 0.6649 0.2799 0.3447 1
O O25 1 0.7876 0.7799 0.3682 1
O O26 1 0.8202 0.8108 0.1798 1
O O27 1 0.8822 0.1302 0.1440 1
O O28 1 0.9182 0.4795 0.8840 1
O O29 1 0.9424 0.1089 0.7657 1
] | 1.428 | 0.451 | 0.3836 | 0.2762 |
MP | Mn4Nb2O9 | data_[Mn16Nb8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.1094]
_cell_length_b [5.3997]
_cell_length_c [13.4208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Mn4Nb2O9]
_chemical_formula_sum '[Mn16 Nb8 O36]'
_cell_volume [731.7841]
_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 0.0044 0.0009 0.9990 1
Mn Mn1 4 0.0431 0.0051 0.2383 1
Mn Mn2 4 0.2072 0.4996 0.5740 1
Mn Mn3 4 0.3811 0.0070 0.4046 1
Nb Nb4 4 0.1678 0.4906 0.8403 1
Nb Nb5 4 0.3319 0.0060 0.1623 1
O O6 4 0.0388 0.2138 0.8688 1
O O7 4 0.0841 0.3434 0.4564 1
O O8 4 0.1545 0.1255 0.1038 1
O O9 4 0.2072 0.3086 0.7135 1
O O10 4 0.2435 0.1827 0.2967 1
O O11 4 0.3108 0.3665 0.9228 1
O O12 4 0.3679 0.1899 0.5473 1
O O13 4 0.4137 0.3131 0.1325 1
O O14 4 0.4722 0.1248 0.7576 1
] | 2.022 | 0.029 | 0.4576 | 0.0354 |
MP | KVSO6 | data_[K4V4S4O24]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.5584]
_cell_length_b [8.6406]
_cell_length_c [11.2655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KVSO6]
_chemical_formula_sum '[K4 V4 S4 O24]'
_cell_volume [541.0654]
_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 0.0271 0.1895 0.6403 1
V V1 4 0.0322 0.6543 0.4374 1
S S2 4 0.0333 0.0540 0.2891 1
O O3 4 0.0072 0.9907 0.9940 1
O O4 4 0.0110 0.1465 0.3964 1
O O5 4 0.1080 0.8941 0.3079 1
O O6 4 0.1743 0.2834 0.9911 1
O O7 4 0.1977 0.5642 0.2858 1
O O8 4 0.2086 0.1297 0.2000 1
] | 1.869 | 0.002 | 0.4403 | 0.0042 |
MP | Li2NbCo3O8 | data_[Li4Nb2Co6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.7794]
_cell_length_b [5.7794]
_cell_length_c [9.4066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li2NbCo3O8]
_chemical_formula_sum '[Li4 Nb2 Co6 O16]'
_cell_volume [272.0995]
_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 0.4961 1
Li Li1 2 0.3333 0.6667 0.8960 1
Nb Nb2 2 0.3333 0.6667 0.4965 1
Co Co3 6 0.1698 0.3396 0.2158 1
O O4 6 0.0379 0.5190 0.3341 1
O O5 6 0.1649 0.3299 0.5997 1
O O6 2 0.0000 0.0000 0.3078 1
O O7 2 0.3333 0.6667 0.1123 1
] | 0.668 | 0.022 | 0.247 | 0.0285 |
MP | Ca4Co3Si8NiO24 | data_[Ca4Co3Si8Ni1O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3050]
_cell_length_b [6.7139]
_cell_length_c [13.3861]
_cell_angle_alpha [90.6188]
_cell_angle_beta [101.2049]
_cell_angle_gamma [101.6166]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca4Co3Si8NiO24]
_chemical_formula_sum '[Ca4 Co3 Si8 Ni1 O24]'
_cell_volume [457.4838]
_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
[
Ca Ca0 1 0.1017 0.7031 0.8514 1
Ca Ca1 1 0.3988 0.2972 0.6486 1
Ca Ca2 1 0.6008 0.7031 0.3514 1
Ca Ca3 1 0.8993 0.2962 0.1482 1
Co Co4 1 0.2035 0.9073 0.4536 1
Co Co5 1 0.2973 0.0935 0.0469 1
Co Co6 1 0.7034 0.9072 0.9536 1
Si Si7 1 0.0387 0.1941 0.8099 1
Si Si8 1 0.1307 0.3788 0.4028 1
Si Si9 1 0.3682 0.6207 0.0970 1
Si Si10 1 0.4615 0.8057 0.6895 1
Si Si11 1 0.5394 0.1946 0.3107 1
Si Si12 1 0.6316 0.3794 0.9027 1
Si Si13 1 0.8684 0.6202 0.5972 1
Si Si14 1 0.9605 0.8052 0.1896 1
Ni Ni15 1 0.7965 0.0918 0.5462 1
O O16 1 0.0147 0.1148 0.6944 1
O O17 1 0.0444 0.0286 0.8971 1
O O18 1 0.1289 0.2046 0.4861 1
O O19 1 0.1726 0.6326 0.6656 1
O O20 1 0.1903 0.6687 0.1840 1
O O21 1 0.2366 0.3905 0.0572 1
O O22 1 0.2623 0.6093 0.4427 1
O O23 1 0.3094 0.3310 0.3163 1
O O24 1 0.3278 0.3675 0.8341 1
O O25 1 0.3673 0.7946 0.0142 1
O O26 1 0.4600 0.9726 0.6025 1
O O27 1 0.4849 0.8856 0.8049 1
O O28 1 0.5150 0.1141 0.1952 1
O O29 1 0.5458 0.0293 0.3981 1
O O30 1 0.6327 0.2057 0.9860 1
O O31 1 0.6720 0.6320 0.1658 1
O O32 1 0.6902 0.6680 0.6841 1
O O33 1 0.7375 0.3895 0.5572 1
O O34 1 0.7625 0.6100 0.9427 1
O O35 1 0.8097 0.3315 0.8160 1
O O36 1 0.8277 0.3681 0.3340 1
O O37 1 0.8671 0.7956 0.5148 1
O O38 1 0.9557 0.9721 0.1029 1
O O39 1 0.9849 0.8855 0.3050 1
] | 3.15 | 0.01 | 0.5598 | 0.0152 |
MP | Li4Cr2Ni3Sb3O16 | data_[Li8Cr4Ni6Sb6O32]
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
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4824]
_cell_length_b [6.0476]
_cell_length_c [9.6239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5286]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Cr2Ni3Sb3O16]
_chemical_formula_sum '[Li8 Cr4 Ni6 Sb6 O32]'
_cell_volume [609.8772]
_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 0.0113 0.0000 0.4938 1
Li Li1 2 0.0194 0.0000 0.0160 1
Li Li2 2 0.1717 0.5000 0.5959 1
Li Li3 2 0.3338 0.0000 0.1203 1
Cr Cr4 2 0.1540 0.5000 0.0253 1
Cr Cr5 2 0.3254 0.0000 0.5049 1
Ni Ni6 4 0.0835 0.2558 0.2876 1
Ni Ni7 2 0.1683 0.0000 0.7848 1
Sb Sb8 4 0.4149 0.2472 0.7853 1
Sb Sb9 2 0.3283 0.5000 0.2863 1
O O10 4 0.0736 0.2468 0.9005 1
O O11 4 0.2434 0.2832 0.1522 1
O O12 4 0.2641 0.2255 0.6585 1
O O13 4 0.4096 0.2561 0.4034 1
O O14 2 0.0188 0.5000 0.1579 1
O O15 2 0.1667 0.0000 0.4014 1
O O16 2 0.1677 0.5000 0.3938 1
O O17 2 0.3374 0.0000 0.8985 1
O O18 2 0.3397 0.5000 0.8968 1
O O19 2 0.4841 0.0000 0.6610 1
O O20 2 0.4959 0.5000 0.6822 1
O O21 2 0.4982 0.5000 0.1982 1
] | 0.062 | 0.069 | 0.0446 | 0.0698 |
MP | Ba2PrTaO6 | data_[Ba8Pr4Ta4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pr 1.1300 1.8500 1.0600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.7349]
_cell_length_b [8.7349]
_cell_length_c [8.7349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2PrTaO6]
_chemical_formula_sum '[Ba8 Pr4 Ta4 O24]'
_cell_volume [666.4591]
_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
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Pr Pr1 4 0.0000 0.0000 0.5000 1
Ta Ta2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2303 1
] | 3.306 | 0.016 | 0.5714 | 0.0221 |
MP | Li4Cr2Co3Sb3O16 | data_[Li4Cr2Co3Sb3O16]
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
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0560]
_cell_length_b [6.1187]
_cell_length_c [9.6595]
_cell_angle_alpha [91.5952]
_cell_angle_beta [90.4183]
_cell_angle_gamma [119.6424]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Cr2Co3Sb3O16]
_chemical_formula_sum '[Li4 Cr2 Co3 Sb3 O16]'
_cell_volume [310.8762]
_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 0.3285 0.6579 0.4029 1
Li Li1 1 0.6594 0.3283 0.8804 1
Li Li2 1 0.9758 0.9504 0.9822 1
Li Li3 1 0.9921 0.9810 0.5056 1
Cr Cr4 1 0.3403 0.6881 0.9758 1
Cr Cr5 1 0.6821 0.3504 0.4952 1
Co Co6 1 0.1682 0.8299 0.7100 1
Co Co7 1 0.6630 0.8411 0.7128 1
Co Co8 1 0.8318 0.6640 0.2154 1
Sb Sb9 1 0.1769 0.3455 0.7142 1
Sb Sb10 1 0.3373 0.1704 0.2148 1
Sb Sb11 1 0.8326 0.1700 0.2137 1
O O12 1 0.0088 0.0170 0.3189 1
O O13 1 0.0205 0.0105 0.8022 1
O O14 1 0.0356 0.5054 0.8487 1
O O15 1 0.1575 0.3163 0.1015 1
O O16 1 0.1683 0.8478 0.1029 1
O O17 1 0.3177 0.6610 0.6067 1
O O18 1 0.3401 0.1867 0.5958 1
O O19 1 0.4580 0.9562 0.8417 1
O O20 1 0.4782 0.5208 0.8485 1
O O21 1 0.5131 0.4742 0.3402 1
O O22 1 0.5192 0.0358 0.3394 1
O O23 1 0.6558 0.3147 0.0999 1
O O24 1 0.6783 0.8502 0.1002 1
O O25 1 0.8469 0.1788 0.5984 1
O O26 1 0.8507 0.6756 0.6002 1
O O27 1 0.9629 0.4719 0.3399 1
] | 0.582 | 0.096 | 0.2263 | 0.09 |
MP | BaAgSeF | data_[Ba2Ag2Se2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.4129]
_cell_length_b [4.4129]
_cell_length_c [9.5270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BaAgSeF]
_chemical_formula_sum '[Ba2 Ag2 Se2 F2]'
_cell_volume [185.5302]
_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 0.0000 0.5000 0.8396 1
Ag Ag1 2 0.0000 0.0000 0.5000 1
Se Se2 2 0.0000 0.5000 0.3192 1
F F3 2 0.0000 0.0000 0.0000 1
] | 1.269 | 0.0 | 0.36 | 0.0 |
MP | CeSe2 | data_[Ce16Se32]
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 [P-1]
_cell_length_a [12.5023]
_cell_length_b [19.3498]
_cell_length_c [19.5653]
_cell_angle_alpha [105.2859]
_cell_angle_beta [94.8713]
_cell_angle_gamma [95.9867]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce16 Se32]'
_cell_volume [4509.5325]
_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
[
Ce Ce0 2 0.0451 0.2388 0.5678 1
Ce Ce1 2 0.0753 0.5404 0.2424 1
Ce Ce2 2 0.2200 0.4128 0.4287 1
Ce Ce3 2 0.3038 0.5590 0.8755 1
Ce Ce4 2 0.3288 0.8663 0.5584 1
Ce Ce5 2 0.3889 0.6396 0.6435 1
Ce Ce6 2 0.4100 0.1421 0.6421 1
Ce Ce7 2 0.4300 0.6380 0.1425 1
Se Se8 2 0.0195 0.6656 0.3210 1
Se Se9 2 0.0860 0.5218 0.8643 1
Se Se10 2 0.1003 0.4496 0.3254 1
Se Se11 2 0.1079 0.3071 0.4709 1
Se Se12 2 0.1268 0.8622 0.4944 1
Se Se13 2 0.2095 0.1767 0.6153 1
Se Se14 2 0.2624 0.5697 0.1890 1
Se Se15 2 0.2706 0.5297 0.5421 1
Se Se16 2 0.3296 0.7678 0.6345 1
Se Se17 2 0.3562 0.6248 0.7741 1
Se Se18 2 0.3748 0.6463 0.0081 1
Se Se19 2 0.3952 0.0018 0.6434 1
Se Se20 2 0.3997 0.4377 0.8580 1
Se Se21 2 0.4009 0.3655 0.3775 1
Se Se22 2 0.4675 0.8348 0.4592 1
Se Se23 2 0.4927 0.7722 0.2307 1
] | 1.026 | 0.546 | 0.3196 | 0.3132 |
MP | KCrO2 | data_[K1Cr1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.4439]
_cell_length_b [4.4439]
_cell_length_c [8.3188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [KCrO2]
_chemical_formula_sum '[K1 Cr1 O2]'
_cell_volume [142.2716]
_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 0.0000 0.0000 0.0000 1
Cr Cr1 1 0.0000 0.0000 0.5000 1
O O2 2 0.0000 0.0000 0.2928 1
] | 0.6 | 0.994 | 0.2308 | 0.4526 |
MP | Ti3Co2Ni(PO4)6 | data_[Ti9Co6Ni3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
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 [R3]
_cell_length_a [8.6373]
_cell_length_b [8.6373]
_cell_length_c [20.6711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3Co2Ni(PO4)6]
_chemical_formula_sum '[Ti9 Co6 Ni3 P18 O72]'
_cell_volume [1335.5237]
_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
[
Ti Ti0 3 0.0000 0.0000 0.3551 1
Ti Ti1 3 0.0000 0.0000 0.6441 1
Ti Ti2 3 0.0000 0.0000 0.8576 1
Co Co3 3 0.0000 0.0000 0.0031 1
Co Co4 3 0.0000 0.0000 0.5009 1
Ni Ni5 3 0.0000 0.0000 0.1423 1
P P6 9 0.0002 0.7049 0.7501 1
P P7 9 0.0397 0.3722 0.9150 1
O O8 9 0.0035 0.1909 0.3101 1
O O9 9 0.0054 0.8132 0.8109 1
O O10 9 0.0167 0.1813 0.9252 1
O O11 9 0.0215 0.8373 0.4245 1
O O12 9 0.1328 0.4632 0.8540 1
O O13 9 0.1530 0.6818 0.3571 1
O O14 9 0.1654 0.4873 0.2455 1
O O15 9 0.1656 0.6863 0.7399 1
] | 0.014 | 0.066 | 0.0138 | 0.0675 |
MP | Na20Zr11Si10(PO9)8 | data_[Na20Zr11Si10P8O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.1713]
_cell_length_b [9.1886]
_cell_length_c [23.2431]
_cell_angle_alpha [89.9234]
_cell_angle_beta [89.8705]
_cell_angle_gamma [60.1496]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na20Zr11Si10(PO9)8]
_chemical_formula_sum '[Na20 Zr11 Si10 P8 O72]'
_cell_volume [1698.8625]
_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 1 0.0720 0.0716 0.7687 1
Na Na1 1 0.1191 0.3201 0.6232 1
Na Na2 1 0.1399 0.3504 0.2497 1
Na Na3 1 0.1685 0.3168 0.8914 1
Na Na4 1 0.1807 0.6825 0.8323 1
Na Na5 1 0.1827 0.6693 0.3337 1
Na Na6 1 0.1942 0.9702 0.4151 1
Na Na7 1 0.2450 0.0110 0.0403 1
Na Na8 1 0.4900 0.6875 0.9045 1
Na Na9 1 0.5143 0.2812 0.0611 1
Na Na10 1 0.5214 0.0326 0.4937 1
Na Na11 1 0.5290 0.6759 0.5681 1
Na Na12 1 0.5510 0.3627 0.7788 1
Na Na13 1 0.8027 0.3333 0.6825 1
Na Na14 1 0.8034 0.6772 0.0864 1
Na Na15 1 0.8122 0.9822 0.9410 1
Na Na16 1 0.8187 0.0185 0.5822 1
Na Na17 1 0.8459 0.3364 0.1605 1
Na Na18 1 0.8570 0.5553 0.7685 1
Na Na19 1 0.8644 0.0085 0.2376 1
Zr Zr20 1 0.1639 0.6669 0.4754 1
Zr Zr21 1 0.1646 0.6629 0.6886 1
Zr Zr22 1 0.1677 0.6681 0.1874 1
Zr Zr23 1 0.1734 0.6582 0.9867 1
Zr Zr24 1 0.4948 0.0047 0.1512 1
Zr Zr25 1 0.4949 0.9983 0.8493 1
Zr Zr26 1 0.5026 0.9870 0.3554 1
Zr Zr27 1 0.5089 0.9971 0.6443 1
Zr Zr28 1 0.8283 0.3352 0.5152 1
Zr Zr29 1 0.8288 0.3380 0.3161 1
Zr Zr30 1 0.8383 0.3221 0.0138 1
Si Si31 1 0.1385 0.0185 0.9144 1
Si Si32 1 0.1566 0.3820 0.0945 1
Si Si33 1 0.2060 0.9945 0.2572 1
Si Si34 1 0.2295 0.2948 0.7425 1
Si Si35 1 0.4765 0.7256 0.7477 1
Si Si36 1 0.5213 0.3413 0.9156 1
Si Si37 1 0.5367 0.6299 0.4168 1
Si Si38 1 0.8302 0.0421 0.4190 1
Si Si39 1 0.8742 0.9707 0.0877 1
Si Si40 1 0.8784 0.6638 0.5810 1
P P41 1 0.1250 0.3329 0.4115 1
P P42 1 0.1669 0.9583 0.5782 1
P P43 1 0.4592 0.3809 0.5809 1
P P44 1 0.4638 0.6602 0.0871 1
P P45 1 0.4984 0.2892 0.2516 1
P P46 1 0.7892 0.9828 0.7397 1
P P47 1 0.7949 0.7046 0.2493 1
P P48 1 0.8420 0.6288 0.9156 1
O O49 1 0.0052 0.8590 0.4194 1
O O50 1 0.0085 0.1372 0.5752 1
O O51 1 0.0152 0.1632 0.2536 1
O O52 1 0.0193 0.3062 0.4585 1
O O53 1 0.0214 0.0902 0.8603 1
O O54 1 0.0378 0.1348 0.9741 1
O O55 1 0.0382 0.3545 0.3522 1
O O56 1 0.0548 0.3079 0.7229 1
O O57 1 0.1172 0.4813 0.1570 1
O O58 1 0.1358 0.8629 0.6269 1
O O59 1 0.1399 0.4900 0.4235 1
O O60 1 0.1849 0.8282 0.2471 1
O O61 1 0.1897 0.8203 0.9277 1
O O62 1 0.1983 0.8610 0.5203 1
O O63 1 0.2112 0.4850 0.0510 1
O O64 1 0.2142 0.4821 0.7499 1
O O65 1 0.2900 0.7409 0.7424 1
O O66 1 0.2978 0.9783 0.3188 1
O O67 1 0.3016 0.1734 0.4124 1
O O68 1 0.3079 0.1940 0.8034 1
O O69 1 0.3165 0.1871 0.0978 1
O O70 1 0.3176 0.0228 0.9129 1
O O71 1 0.3207 0.4528 0.9369 1
O O72 1 0.3209 0.0195 0.2078 1
O O73 1 0.3225 0.9799 0.5882 1
O O74 1 0.3379 0.4642 0.2481 1
O O75 1 0.3482 0.6524 0.4162 1
O O76 1 0.3594 0.4806 0.5270 1
O O77 1 0.3606 0.2054 0.6885 1
O O78 1 0.3613 0.6982 0.0314 1
O O79 1 0.3682 0.4839 0.6350 1
O O80 1 0.3743 0.6230 0.1374 1
O O81 1 0.4717 0.1907 0.3001 1
O O82 1 0.4741 0.8209 0.1009 1
O O83 1 0.4744 0.8093 0.8104 1
O O84 1 0.4809 0.2024 0.5788 1
O O85 1 0.4864 0.8458 0.6964 1
O O86 1 0.5125 0.8202 0.4166 1
O O87 1 0.5299 0.1895 0.1943 1
O O88 1 0.5438 0.4506 0.8675 1
O O89 1 0.5577 0.1531 0.8967 1
O O90 1 0.6291 0.5405 0.7371 1
O O91 1 0.6393 0.5342 0.4756 1
O O92 1 0.6400 0.3611 0.5803 1
O O93 1 0.6436 0.5114 0.0802 1
O O94 1 0.6457 0.5227 0.3608 1
O O95 1 0.6480 0.3054 0.9738 1
O O96 1 0.6598 0.3018 0.2605 1
O O97 1 0.6662 0.0230 0.4063 1
O O98 1 0.6751 0.9648 0.7844 1
O O99 1 0.6777 0.7962 0.9062 1
O O100 1 0.6851 0.8248 0.5813 1
O O101 1 0.6873 0.8119 0.3006 1
O O102 1 0.6892 0.9813 0.0941 1
O O103 1 0.7049 0.7905 0.1926 1
O O104 1 0.7281 0.9773 0.6769 1
O O105 1 0.7968 0.1429 0.7449 1
O O106 1 0.8055 0.5227 0.9607 1
O O107 1 0.8066 0.1374 0.4811 1
O O108 1 0.8268 0.5221 0.2511 1
O O109 1 0.8427 0.1626 0.0831 1
O O110 1 0.8599 0.1504 0.3678 1
O O111 1 0.8672 0.4920 0.5705 1
O O112 1 0.9238 0.5339 0.8609 1
O O113 1 0.9658 0.6738 0.9461 1
O O114 1 0.9673 0.8234 0.7457 1
O O115 1 0.9678 0.7006 0.2521 1
O O116 1 0.9738 0.8618 0.0316 1
O O117 1 0.9770 0.7022 0.5292 1
O O118 1 0.9868 0.3796 0.0743 1
O O119 1 0.9871 0.8723 0.1456 1
O O120 1 0.9902 0.6317 0.6395 1
] | 2.977 | 0.042 | 0.5464 | 0.0474 |
MP | Cd3TeO6 | data_[Cd6Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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 [5.5913]
_cell_length_b [5.7324]
_cell_length_c [9.9302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1156]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cd3TeO6]
_chemical_formula_sum '[Cd6 Te2 O12]'
_cell_volume [263.5063]
_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 4 0.2474 0.5450 0.2595 1
Cd Cd1 2 0.5000 0.0000 0.5000 1
Te Te2 2 0.0000 0.0000 0.0000 1
O O3 4 0.0841 0.7220 0.9170 1
O O4 4 0.2388 0.1772 0.9499 1
O O5 4 0.3406 0.5756 0.7204 1
] | 0.506 | 0.0 | 0.2067 | 0.0 |
MP | ZnSi4H35C13ClO | data_[Zn4Si16H140C52Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1455]
_cell_length_b [21.6456]
_cell_length_c [14.5660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnSi4H35C13ClO]
_chemical_formula_sum '[Zn4 Si16 H140 C52 Cl4 O4]'
_cell_volume [2837.4828]
_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
[
Zn Zn0 4 0.0000 0.5622 0.5769 1
Si Si1 4 0.0077 0.7201 0.7191 1
Si Si2 4 0.1208 0.6227 0.7311 1
Si Si3 4 0.1279 0.5647 0.8706 1
Si Si4 4 0.3639 0.6405 0.7542 1
H H5 4 0.0387 0.7379 0.0690 1
H H6 4 0.0575 0.0140 0.5894 1
H H7 4 0.0770 0.6779 0.3047 1
H H8 4 0.1020 0.1984 0.4133 1
H H9 4 0.1197 0.0131 0.7251 1
H H10 4 0.1370 0.0818 0.6638 1
H H11 4 0.1391 0.2275 0.9735 1
H H12 4 0.1407 0.1987 0.6847 1
H H13 4 0.1606 0.6495 0.9991 1
H H14 4 0.1694 0.7369 0.3972 1
H H15 4 0.1876 0.0390 0.3212 1
H H16 4 0.2059 0.2358 0.2676 1
H H17 4 0.2122 0.5755 0.0583 1
H H18 4 0.2280 0.0354 0.4537 1
H H19 4 0.2370 0.7142 0.3093 1
H H20 4 0.2515 0.1568 0.1330 1
H H21 4 0.2518 0.1884 0.8204 1
H H22 4 0.2922 0.0802 0.1829 1
H H23 4 0.2962 0.6814 0.5770 1
H H24 4 0.3209 0.7436 0.6634 1
H H25 4 0.3222 0.0917 0.9196 1
H H26 4 0.3343 0.6166 0.0234 1
H H27 4 0.3526 0.0016 0.4133 1
H H28 4 0.3690 0.0240 0.9979 1
H H29 4 0.3842 0.5487 0.6566 1
H H30 4 0.3920 0.1755 0.6105 1
H H31 4 0.4009 0.5734 0.3982 1
H H32 4 0.4382 0.0788 0.7548 1
H H33 4 0.4536 0.5982 0.2610 1
H H34 4 0.4612 0.5314 0.7911 1
H H35 4 0.4653 0.7162 0.9030 1
H H36 4 0.4676 0.6457 0.4569 1
H H37 4 0.4784 0.7041 0.6693 1
H H38 4 0.4901 0.1389 0.5514 1
H H39 4 0.4932 0.6740 0.3109 1
C C40 4 0.0538 0.2441 0.4126 1
C C41 4 0.0658 0.0418 0.6552 1
C C42 4 0.1361 0.7223 0.3173 1
C C43 4 0.1637 0.2165 0.7611 1
C C44 4 0.2170 0.6062 0.9994 1
C C45 4 0.2348 0.0098 0.3906 1
C C46 4 0.3116 0.1143 0.1342 1
C C47 4 0.3604 0.0748 0.9991 1
C C48 4 0.3634 0.6980 0.6565 1
C C49 4 0.4498 0.5674 0.7348 1
C C50 4 0.4777 0.1252 0.1692 1
C C51 4 0.4949 0.6055 0.4226 1
C C52 4 0.4980 0.6708 0.8866 1
Cl Cl53 4 0.0578 0.5476 0.4356 1
O O54 4 0.2462 0.0916 0.0281 1
] | 3.766 | 0.119 | 0.603 | 0.106 |
MP | Mg(ScS2)2 | data_[Mg4Sc8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1054]
_cell_length_b [3.6387]
_cell_length_c [12.5803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg(ScS2)2]
_chemical_formula_sum '[Mg4 Sc8 S16]'
_cell_volume [554.1446]
_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
[
Mg Mg0 4 0.1251 0.7500 0.5749 1
Sc Sc1 4 0.1096 0.2500 0.9205 1
Sc Sc2 4 0.1466 0.2500 0.2978 1
S S3 4 0.0254 0.7500 0.3861 1
S S4 4 0.0328 0.2500 0.1189 1
S S5 4 0.2169 0.2500 0.7410 1
S S6 4 0.2487 0.7500 0.9782 1
] | 1.585 | 0.074 | 0.4051 | 0.0737 |
MP | Li9V3(WO4)7 | data_[Li27V9W21O84]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [12.0807]
_cell_length_b [12.0807]
_cell_length_c [14.8428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li9V3(WO4)7]
_chemical_formula_sum '[Li27 V9 W21 O84]'
_cell_volume [1875.9960]
_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 18 0.0089 0.2789 0.6365 1
Li Li1 9 0.0871 0.9129 0.2645 1
V V2 9 0.1726 0.3451 0.4603 1
W W3 9 0.1673 0.3345 0.8325 1
W W4 9 0.1897 0.0948 0.4533 1
W W5 3 0.0000 0.0000 0.6523 1
O O6 18 0.0001 0.2356 0.3804 1
O O7 18 0.0027 0.2529 0.8745 1
O O8 9 0.0764 0.1529 0.5335 1
O O9 9 0.1672 0.0836 0.6993 1
O O10 9 0.1674 0.3347 0.7111 1
O O11 9 0.1703 0.0852 0.2081 1
O O12 9 0.1769 0.3537 0.2059 1
O O13 3 0.0000 0.0000 0.3944 1
] | 1.551 | 0.093 | 0.4006 | 0.0879 |
MP | AgMo3(PO7)2 | data_[Ag2Mo6P4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.3404]
_cell_length_b [6.5080]
_cell_length_c [10.7122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AgMo3(PO7)2]
_chemical_formula_sum '[Ag2 Mo6 P4 O28]'
_cell_volume [548.4461]
_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
[
Ag Ag0 2 0.4681 0.7500 0.7208 1
Mo Mo1 2 0.1678 0.2500 0.6201 1
Mo Mo2 2 0.2392 0.7500 0.9981 1
Mo Mo3 2 0.2584 0.7500 0.3210 1
P P4 2 0.1238 0.2500 0.2988 1
P P5 2 0.1525 0.2500 0.9346 1
O O6 4 0.2242 0.0600 0.0210 1
O O7 4 0.2405 0.0616 0.3053 1
O O8 4 0.2893 0.0313 0.6254 1
O O9 2 0.0295 0.7500 0.8286 1
O O10 2 0.0442 0.7500 0.1129 1
O O11 2 0.0583 0.2500 0.4185 1
O O12 2 0.0695 0.7500 0.3829 1
O O13 2 0.2183 0.2500 0.8159 1
O O14 2 0.3670 0.7500 0.1929 1
O O15 2 0.3938 0.7500 0.9247 1
O O16 2 0.4286 0.7500 0.4645 1
] | 1.958 | 0.012 | 0.4505 | 0.0176 |
MP | Cs2Si2O5 | data_[Cs16Si16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2184]
_cell_length_b [8.7869]
_cell_length_c [18.7505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2Si2O5]
_chemical_formula_sum '[Cs16 Si16 O40]'
_cell_volume [1416.2375]
_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 0.1804 0.6329 0.0903 1
Cs Cs1 4 0.2424 0.1255 0.0840 1
Cs Cs2 4 0.2647 0.0985 0.4181 1
Cs Cs3 4 0.3184 0.6205 0.4085 1
Si Si4 4 0.0621 0.2015 0.6955 1
Si Si5 4 0.0739 0.5770 0.6969 1
Si Si6 4 0.4247 0.1857 0.8071 1
Si Si7 4 0.4388 0.5595 0.8016 1
O O8 4 0.0047 0.1399 0.6032 1
O O9 4 0.0435 0.1461 0.8946 1
O O10 4 0.0554 0.6440 0.7740 1
O O11 4 0.0621 0.1101 0.2018 1
O O12 4 0.2398 0.1463 0.7722 1
O O13 4 0.2582 0.6163 0.7294 1
O O14 4 0.4339 0.1286 0.2963 1
O O15 4 0.4528 0.1094 0.7356 1
O O16 4 0.4616 0.6258 0.5986 1
O O17 4 0.4930 0.1239 0.6053 1
] | 4.46 | 0.0 | 0.6446 | 0.0 |
MP | Nb6HI11 | data_[Nb24H4I44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [11.5604]
_cell_length_b [15.9199]
_cell_length_c [13.8753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Nb6HI11]
_chemical_formula_sum '[Nb24 H4 I44]'
_cell_volume [2553.6260]
_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
[
Nb Nb0 8 0.0684 0.5505 0.6232 1
Nb Nb1 8 0.1009 0.1026 0.0249 1
Nb Nb2 8 0.1331 0.5506 0.4197 1
H H3 4 0.0000 0.0000 0.0000 1
I I4 8 0.0261 0.1057 0.2240 1
I I5 8 0.0928 0.7093 0.5214 1
I I6 8 0.1588 0.1093 0.8236 1
I I7 8 0.1692 0.6227 0.8036 1
I I8 8 0.2020 0.5041 0.0640 1
I I9 4 0.2500 0.2500 0.0764 1
] | 0.214 | 0.0 | 0.1137 | 0.0 |
MP | Sm2(CN2)3 | data_[Sm4C6N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7163]
_cell_length_b [3.9277]
_cell_length_c [5.3106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm2(CN2)3]
_chemical_formula_sum '[Sm4 C6 N12]'
_cell_volume [305.0931]
_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
[
Sm Sm0 4 0.1345 0.0000 0.0711 1
C C1 4 0.1721 0.5000 0.5939 1
C C2 2 0.0000 0.0000 0.5000 1
N N3 4 0.0109 0.0000 0.7335 1
N N4 4 0.1576 0.5000 0.3633 1
N N5 4 0.1895 0.5000 0.8295 1
] | 2.481 | 0.0 | 0.5038 | 0.0 |
MP | LiTaF6 | data_[Li4Ta4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.9820]
_cell_length_b [7.9820]
_cell_length_c [7.9820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiTaF6]
_chemical_formula_sum '[Li4 Ta4 F24]'
_cell_volume [508.5518]
_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 0.0000 0.0000 0.5000 1
Ta Ta1 4 0.0000 0.0000 0.0000 1
F F2 24 0.0000 0.0000 0.2410 1
] | 6.152 | 0.007 | 0.7254 | 0.0115 |
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