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 | CaB3H3O7 | data_[Ca4B12H12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2977]
_cell_length_b [8.1965]
_cell_length_c [8.4757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9897]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaB3H3O7]
_chemical_formula_sum '[Ca4 B12 H12 O28]'
_cell_volume [502.0622]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0741 0.7063 0.3880 1
B B1 4 0.2202 0.1463 0.8856 1
B B2 4 0.3120 0.5391 0.1672 1
B B3 4 0.4865 0.6917 0.7178 1
H H4 4 0.1337 0.1165 0.4193 1
H H5 4 0.3126 0.0428 0.1112 1
H H6 4 0.3520 0.5504 0.9333 1
O O7 4 0.0763 0.2236 0.3803 1
O O8 4 0.1689 0.0425 0.7454 1
O O9 4 0.2006 0.0447 0.0339 1
O O10 4 0.2442 0.5553 0.9948 1
O O11 4 0.3420 0.7062 0.2398 1
O O12 4 0.4009 0.2210 0.8945 1
O O13 4 0.4907 0.0517 0.6901 1
] | 5.904 | 0.0 | 0.715 | 0.0 |
MP | Li3VO3F | data_[Li12V4O12F4]
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 [P1]
_cell_length_a [7.2015]
_cell_length_b [7.2130]
_cell_length_c [7.2296]
_cell_angle_alpha [109.8413]
_cell_angle_beta [108.9536]
_cell_angle_gamma [109.4434]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3VO3F]
_chemical_formula_sum '[Li12 V4 O12 F4]'
_cell_volume [289.7026]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0042 0.7405 0.4939 1
Li Li1 1 0.2518 0.5040 0.5032 1
Li Li2 1 0.2573 0.2642 0.7480 1
Li Li3 1 0.2772 0.7587 0.2701 1
Li Li4 1 0.4931 0.7579 0.0047 1
Li Li5 1 0.4955 0.9967 0.7405 1
Li Li6 1 0.5093 0.5138 0.2517 1
Li Li7 1 0.5105 0.2400 0.5037 1
Li Li8 1 0.7416 0.0027 0.4940 1
Li Li9 1 0.7449 0.2442 0.2599 1
Li Li10 1 0.7621 0.5044 0.9975 1
Li Li11 1 0.9963 0.4820 0.7304 1
V V12 1 0.2436 0.9765 0.9996 1
V V13 1 0.7196 0.7406 0.7405 1
V V14 1 0.9807 0.2570 0.0002 1
V V15 1 0.9808 0.0002 0.2589 1
O O16 1 0.0104 0.2418 0.4862 1
O O17 1 0.0105 0.4811 0.2342 1
O O18 1 0.2234 0.2186 0.2219 1
O O19 1 0.2436 0.7742 0.7685 1
O O20 1 0.4789 0.9997 0.2374 1
O O21 1 0.5198 0.7511 0.5133 1
O O22 1 0.5283 0.5198 0.7539 1
O O23 1 0.7561 0.0004 0.0016 1
O O24 1 0.7693 0.2486 0.7635 1
O O25 1 0.7773 0.7651 0.2467 1
O O26 1 0.9913 0.9982 0.7758 1
O O27 1 0.9945 0.7651 0.9979 1
F F28 1 0.2459 0.0062 0.5039 1
F F29 1 0.2472 0.4910 0.9971 1
F F30 1 0.4878 0.2504 0.0037 1
F F31 1 0.7474 0.5056 0.4978 1
] | 1.48 | 0.086 | 0.3909 | 0.0827 |
MP | CsTiCu3Se4 | data_[Cs1Ti1Cu3Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [6.3202]
_cell_length_b [6.3202]
_cell_length_c [6.3202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [CsTiCu3Se4]
_chemical_formula_sum '[Cs1 Ti1 Cu3 Se4]'
_cell_volume [252.4635]
_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
[
Cs Cs0 1 0.5000 0.5000 0.5000 1
Ti Ti1 1 0.0000 0.0000 0.0000 1
Cu Cu2 3 0.0000 0.0000 0.5000 1
Se Se3 4 0.2160 0.2160 0.2160 1
] | 1.461 | 0.185 | 0.3882 | 0.1474 |
MP | Na3AsH18Se4O9 | data_[Na12As4H72Se16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [12.2244]
_cell_length_b [12.2244]
_cell_length_c [12.2244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Na3AsH18Se4O9]
_chemical_formula_sum '[Na12 As4 H72 Se16 O36]'
_cell_volume [1826.7483]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0506 0.5506 0.9494 1
Na Na1 4 0.1002 0.8998 0.3998 1
Na Na2 4 0.2082 0.7082 0.7918 1
As As3 4 0.0393 0.0393 0.0393 1
H H4 12 0.0168 0.3054 0.9174 1
H H5 12 0.0170 0.2516 0.6606 1
H H6 12 0.0360 0.1712 0.7597 1
H H7 12 0.0513 0.2267 0.2775 1
H H8 12 0.0642 0.3068 0.3777 1
H H9 12 0.0781 0.8722 0.6420 1
Se Se10 12 0.0748 0.6454 0.3468 1
Se Se11 4 0.0722 0.4278 0.5722 1
O O12 12 0.0100 0.6835 0.8058 1
O O13 12 0.0292 0.8715 0.5770 1
O O14 12 0.1040 0.2526 0.3337 1
] | 1.338 | 0.012 | 0.3704 | 0.0176 |
MP | YZnCuAs2 | data_[Y1Zn1Cu1As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.1182]
_cell_length_b [4.1182]
_cell_length_c [6.7360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [YZnCuAs2]
_chemical_formula_sum '[Y1 Zn1 Cu1 As2]'
_cell_volume [98.9324]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0000 0.0000 0.9835 1
Zn Zn1 1 0.6667 0.3333 0.3773 1
Cu Cu2 1 0.3333 0.6667 0.6397 1
As As3 1 0.3333 0.6667 0.2514 1
As As4 1 0.6667 0.3333 0.7480 1
] | 0.008 | 0.017 | 0.0088 | 0.0232 |
MP | LiTiPO4F | data_[Li2Ti2P2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2499]
_cell_length_b [5.4414]
_cell_length_c [7.4439]
_cell_angle_alpha [106.6958]
_cell_angle_beta [108.2196]
_cell_angle_gamma [98.7889]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiTiPO4F]
_chemical_formula_sum '[Li2 Ti2 P2 O8 F2]'
_cell_volume [186.4641]
_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 0.2677 0.6146 0.1863 1
Ti Ti1 1 0.0000 0.0000 0.0000 1
Ti Ti2 1 0.0000 0.0000 0.5000 1
P P3 2 0.3220 0.6399 0.7613 1
O O4 2 0.1333 0.6614 0.8877 1
O O5 2 0.2553 0.7836 0.6112 1
O O6 2 0.3061 0.3412 0.6564 1
O O7 2 0.3675 0.2459 0.0892 1
F F8 2 0.1302 0.9253 0.2630 1
] | 0.165 | 0.058 | 0.0939 | 0.061 |
MP | Cs2YInI6 | data_[Cs8Y4In4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.7736]
_cell_length_b [12.7736]
_cell_length_c [12.7736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2YInI6]
_chemical_formula_sum '[Cs8 Y4 In4 I24]'
_cell_volume [2084.2095]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Y Y1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.0000 0.5000 1
I I3 24 0.0000 0.0000 0.2374 1
] | 0.051 | 0.001 | 0.0383 | 0.0024 |
MP | Nb2Zn3O8 | data_[Nb8Zn12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.3734]
_cell_length_b [5.9803]
_cell_length_c [5.2712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb2Zn3O8]
_chemical_formula_sum '[Nb8 Zn12 O32]'
_cell_volume [610.7161]
_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 0.1146 0.1635 0.7631 1
Zn Zn1 8 0.2207 0.3456 0.2616 1
Zn Zn2 4 0.0000 0.3466 0.2500 1
O O3 8 0.0581 0.3748 0.9143 1
O O4 8 0.0697 0.1151 0.4245 1
O O5 8 0.1799 0.1028 0.0572 1
O O6 8 0.1929 0.3553 0.6315 1
] | 2.967 | 0.023 | 0.5456 | 0.0295 |
MP | Sr2CoSbO6 | data_[Sr4Co2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [P2_1/c]
_cell_length_a [5.7526]
_cell_length_b [5.7087]
_cell_length_c [9.6425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.9729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2CoSbO6]
_chemical_formula_sum '[Sr4 Co2 Sb2 O12]'
_cell_volume [256.2701]
_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 4 0.2477 0.0059 0.7494 1
Co Co1 2 0.5000 0.0000 0.5000 1
Sb Sb2 2 0.0000 0.0000 0.0000 1
O O3 4 0.2050 0.2457 0.4701 1
O O4 4 0.2225 0.7376 0.4706 1
O O5 4 0.3109 0.0036 0.2570 1
] | 0.549 | 0.014 | 0.2179 | 0.0199 |
MP | ZnBP2PbO9 | data_[Zn2B2P4Pb2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3308]
_cell_length_b [7.9986]
_cell_length_c [8.2984]
_cell_angle_alpha [89.3080]
_cell_angle_beta [79.4691]
_cell_angle_gamma [88.0306]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnBP2PbO9]
_chemical_formula_sum '[Zn2 B2 P4 Pb2 O18]'
_cell_volume [347.6669]
_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 0.2771 0.1957 0.7970 1
B B1 2 0.1148 0.2531 0.4563 1
P P2 2 0.1996 0.5672 0.3000 1
P P3 2 0.2301 0.0623 0.1801 1
Pb Pb4 2 0.2709 0.6969 0.9097 1
O O5 2 0.0202 0.4370 0.7975 1
O O6 2 0.0531 0.1250 0.3453 1
O O7 2 0.1021 0.9060 0.1332 1
O O8 2 0.1340 0.6828 0.4525 1
O O9 2 0.2240 0.2113 0.0572 1
O O10 2 0.2680 0.3873 0.3636 1
O O11 2 0.2883 0.1788 0.5545 1
O O12 2 0.4472 0.6209 0.1877 1
O O13 2 0.4903 0.9714 0.8002 1
] | 0.328 | 0.081 | 0.1541 | 0.079 |
MP | LiZr5TlF22 | data_[Li2Zr10Tl2F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [11.8388]
_cell_length_b [8.1633]
_cell_length_c [8.1633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [LiZr5TlF22]
_chemical_formula_sum '[Li2 Zr10 Tl2 F44]'
_cell_volume [788.9268]
_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 0.7496 1
Zr Zr1 4 0.2547 0.1798 0.5698 1
Zr Zr2 4 0.2549 0.6804 0.4300 1
Zr Zr3 2 0.5000 0.0000 0.2500 1
Tl Tl4 2 0.0000 0.0000 0.2355 1
F F5 4 0.0876 0.6391 0.3893 1
F F6 4 0.0877 0.1394 0.6109 1
F F7 4 0.2134 0.0706 0.0365 1
F F8 4 0.2134 0.7134 0.6793 1
F F9 4 0.2135 0.2135 0.3206 1
F F10 4 0.2135 0.5707 0.9634 1
F F11 4 0.2999 0.5001 0.2500 1
F F12 4 0.4017 0.5864 0.5491 1
F F13 4 0.4018 0.2009 0.1636 1
F F14 4 0.4018 0.7009 0.8363 1
F F15 4 0.4018 0.0863 0.4509 1
] | 5.224 | 0.0 | 0.6841 | 0.0 |
MP | KCu2SbS3 | data_[K4Cu8Sb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4370]
_cell_length_b [9.1896]
_cell_length_c [10.5323]
_cell_angle_alpha [90.7139]
_cell_angle_beta [91.0239]
_cell_angle_gamma [91.2030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KCu2SbS3]
_chemical_formula_sum '[K4 Cu8 Sb4 S12]'
_cell_volume [622.7384]
_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 2 0.2005 0.4310 0.8696 1
K K1 2 0.3049 0.5741 0.3678 1
Cu Cu2 2 0.0174 0.7375 0.6385 1
Cu Cu3 2 0.0768 0.8435 0.9625 1
Cu Cu4 2 0.4245 0.1605 0.4542 1
Cu Cu5 2 0.5000 0.8863 0.1690 1
Sb Sb6 2 0.0284 0.0443 0.6471 1
Sb Sb7 2 0.4632 0.1814 0.1483 1
S S8 2 0.1276 0.3131 0.1694 1
S S9 2 0.1485 0.0759 0.8732 1
S S10 2 0.1561 0.2828 0.5542 1
S S11 2 0.3531 0.7100 0.0396 1
S S12 2 0.3611 0.9253 0.3642 1
S S13 2 0.3637 0.6888 0.6653 1
] | 0.954 | 0.002 | 0.3064 | 0.0042 |
MP | NaSrB5O9 | data_[Na4Sr4B20O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5620]
_cell_length_b [14.1048]
_cell_length_c [8.1788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaSrB5O9]
_chemical_formula_sum '[Na4 Sr4 B20 O36]'
_cell_volume [725.0989]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.4657 0.0841 0.1501 1
Sr Sr1 4 0.1021 0.7300 0.0608 1
B B2 4 0.0895 0.5565 0.3338 1
B B3 4 0.1583 0.1125 0.7673 1
B B4 4 0.2145 0.5511 0.7673 1
B B5 4 0.4098 0.2471 0.8745 1
B B6 4 0.4423 0.1455 0.6304 1
O O7 4 0.0796 0.6252 0.7778 1
O O8 4 0.1314 0.0376 0.2104 1
O O9 4 0.1616 0.6461 0.3540 1
O O10 4 0.2180 0.1274 0.6116 1
O O11 4 0.2266 0.0208 0.8502 1
O O12 4 0.2468 0.1908 0.8962 1
O O13 4 0.4279 0.5607 0.8029 1
O O14 4 0.4853 0.1738 0.4698 1
O O15 4 0.4862 0.7266 0.7454 1
] | 5.449 | 0.0 | 0.6947 | 0.0 |
MP | Fe7(CoO6)2 | data_[Fe28Co8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/c]
_cell_length_a [8.5249]
_cell_length_b [8.5175]
_cell_length_c [13.4715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Fe7(CoO6)2]
_chemical_formula_sum '[Fe28 Co8 O48]'
_cell_volume [931.7620]
_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 8 0.0820 0.2476 0.6717 1
Fe Fe1 8 0.1644 0.1241 0.0832 1
Fe Fe2 4 0.0000 0.3737 0.2500 1
Fe Fe3 4 0.0000 0.5000 0.0000 1
Fe Fe4 4 0.2500 0.2500 0.5000 1
Co Co5 8 0.1673 0.0022 0.3336 1
O O6 8 0.0106 0.2588 0.5034 1
O O7 8 0.0789 0.0073 0.6684 1
O O8 8 0.0820 0.4926 0.6599 1
O O9 8 0.1628 0.2470 0.8318 1
O O10 8 0.1763 0.2477 0.3399 1
O O11 8 0.2398 0.4904 0.5011 1
] | 0.093 | 0.135 | 0.0609 | 0.1166 |
MP | H7CSN3O4 | data_[H28C4S4N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [8.2038]
_cell_length_b [5.1197]
_cell_length_c [16.7526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7CSN3O4]
_chemical_formula_sum '[H28 C4 S4 N12 O16]'
_cell_volume [619.3248]
_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
[
H H0 4 0.0933 0.1637 0.7923 1
H H1 4 0.0955 0.5015 0.6222 1
H H2 4 0.1429 0.7271 0.5570 1
H H3 4 0.3014 0.1571 0.6902 1
H H4 4 0.4117 0.7105 0.5497 1
H H5 4 0.4270 0.5455 0.3963 1
H H6 4 0.4930 0.6402 0.8177 1
C C7 4 0.3432 0.0464 0.1213 1
S S8 4 0.1410 0.5119 0.8742 1
N N9 4 0.1837 0.5738 0.6009 1
N N10 4 0.3973 0.2458 0.6771 1
N N11 4 0.4536 0.5497 0.5902 1
O O12 4 0.0465 0.1151 0.6898 1
O O13 4 0.1284 0.2036 0.8585 1
O O14 4 0.1822 0.5411 0.9683 1
O O15 4 0.2848 0.6117 0.8542 1
] | 5.603 | 0.043 | 0.7018 | 0.0483 |
MP | FeS3(NCl2)2 | data_[Fe8S24N16Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.6615]
_cell_length_b [11.8353]
_cell_length_c [14.4126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeS3(NCl2)2]
_chemical_formula_sum '[Fe8 S24 N16 Cl32]'
_cell_volume [2112.2559]
_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
[
Fe Fe0 4 0.0333 0.6473 0.7354 1
Fe Fe1 4 0.4460 0.6971 0.7324 1
S S2 4 0.1299 0.1433 0.4831 1
S S3 4 0.2033 0.1440 0.0805 1
S S4 4 0.2288 0.5188 0.4486 1
S S5 4 0.2619 0.5306 0.0705 1
S S6 4 0.2848 0.1266 0.4332 1
S S7 4 0.3601 0.1576 0.0319 1
N N8 4 0.1533 0.0399 0.5563 1
N N9 4 0.1605 0.0363 0.0174 1
N N10 4 0.3281 0.0201 0.4985 1
N N11 4 0.3381 0.0502 0.9635 1
Cl Cl12 4 0.0338 0.0373 0.2228 1
Cl Cl13 4 0.0936 0.6945 0.8846 1
Cl Cl14 4 0.1210 0.7260 0.6368 1
Cl Cl15 4 0.1424 0.1973 0.8116 1
Cl Cl16 4 0.3727 0.5328 0.7497 1
Cl Cl17 4 0.3764 0.1860 0.7004 1
Cl Cl18 4 0.3772 0.6660 0.3031 1
Cl Cl19 4 0.4317 0.7377 0.5803 1
] | 1.301 | 0.122 | 0.3649 | 0.108 |
MP | Na4Bi2C4SO16 | data_[Na32Bi16C32S8O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [14.2936]
_cell_length_b [14.5499]
_cell_length_c [15.4509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Na4Bi2C4SO16]
_chemical_formula_sum '[Na32 Bi16 C32 S8 O128]'
_cell_volume [3213.3206]
_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 16 0.0000 0.2002 0.5000 1
Na Na1 16 0.0483 0.2500 0.7500 1
Bi Bi2 16 0.1250 0.1250 0.1250 1
C C3 32 0.0996 0.0971 0.9096 1
S S4 8 0.0000 0.0000 0.5000 1
O O5 32 0.0349 0.1603 0.9025 1
O O6 32 0.0614 0.0605 0.5542 1
O O7 32 0.0952 0.1540 0.2739 1
O O8 32 0.1083 0.4644 0.6508 1
] | 2.08 | 0.024 | 0.4639 | 0.0305 |
MP | GeClF | data_[Ge2Cl2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7654]
_cell_length_b [3.7654]
_cell_length_c [7.2829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [GeClF]
_chemical_formula_sum '[Ge2 Cl2 F2]'
_cell_volume [103.2602]
_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
[
Ge Ge0 2 0.0000 0.5000 0.8031 1
Cl Cl1 2 0.0000 0.5000 0.3476 1
F F2 2 0.0000 0.0000 0.0000 1
] | 2.522 | 0.137 | 0.5076 | 0.1179 |
MP | CrPO4 | data_[Cr4P4O16]
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 [Cmcm]
_cell_length_a [5.2230]
_cell_length_b [7.9128]
_cell_length_c [6.3154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CrPO4]
_chemical_formula_sum '[Cr4 P4 O16]'
_cell_volume [261.0082]
_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 4 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.3478 0.7500 1
O O2 8 0.0000 0.2456 0.5468 1
O O3 8 0.2456 0.4674 0.7500 1
] | 1.839 | 0.005 | 0.4368 | 0.0088 |
MP | Li2MnNiO4 | data_[Li2Mn1Ni1O4]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.0731]
_cell_length_b [2.9152]
_cell_length_c [5.1185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2MnNiO4]
_chemical_formula_sum '[Li2 Mn1 Ni1 O4]'
_cell_volume [71.2759]
_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 0.0000 0.0000 0.0000 1
Li Li1 1 0.0000 0.5000 0.5000 1
Mn Mn2 1 0.5000 0.0000 0.5000 1
Ni Ni3 1 0.5000 0.5000 0.0000 1
O O4 2 0.2731 0.5000 0.2752 1
O O5 2 0.2748 0.0000 0.7364 1
] | 0.185 | 0.039 | 0.1022 | 0.0447 |
MP | BaBPO5 | data_[Ba3B3P3O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [P3_121]
_cell_length_a [7.2286]
_cell_length_b [7.2286]
_cell_length_c [7.0629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [BaBPO5]
_chemical_formula_sum '[Ba3 B3 P3 O15]'
_cell_volume [319.6148]
_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
[
Ba Ba0 3 0.0000 0.3932 0.6667 1
B B1 3 0.0000 0.9071 0.6667 1
P P2 3 0.0000 0.3876 0.1667 1
O O3 6 0.1386 0.3204 0.0362 1
O O4 6 0.1426 0.5680 0.2991 1
O O5 3 0.0000 0.9604 0.1667 1
] | 5.496 | 0.0 | 0.6969 | 0.0 |
MP | Nb2Tl4S11 | data_[Nb4Tl8S22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1581]
_cell_length_b [9.1962]
_cell_length_c [13.5016]
_cell_angle_alpha [72.2429]
_cell_angle_beta [89.0447]
_cell_angle_gamma [85.0377]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb2Tl4S11]
_chemical_formula_sum '[Nb4 Tl8 S22]'
_cell_volume [961.0204]
_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 2 0.1233 0.3603 0.3071 1
Nb Nb1 2 0.3324 0.1125 0.1899 1
Tl Tl2 2 0.0482 0.7587 0.9755 1
Tl Tl3 2 0.2133 0.9673 0.5755 1
Tl Tl4 2 0.2325 0.4217 0.5841 1
Tl Tl5 2 0.4995 0.2627 0.8893 1
S S6 2 0.0073 0.7117 0.5334 1
S S7 2 0.0423 0.1369 0.2522 1
S S8 2 0.0468 0.6388 0.2485 1
S S9 2 0.1007 0.4895 0.8114 1
S S10 2 0.2707 0.3965 0.1136 1
S S11 2 0.2717 0.0433 0.0445 1
S S12 2 0.3603 0.8717 0.3324 1
S S13 2 0.3861 0.1917 0.3716 1
S S14 2 0.3906 0.4241 0.3537 1
S S15 2 0.4197 0.0700 0.7443 1
S S16 2 0.4837 0.6839 0.8820 1
] | 1.212 | 0.0 | 0.351 | 0.0 |
MP | Cr4OF11 | data_[Cr4O1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0568]
_cell_length_b [5.3266]
_cell_length_c [8.8006]
_cell_angle_alpha [73.4781]
_cell_angle_beta [89.5257]
_cell_angle_gamma [62.1075]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cr4OF11]
_chemical_formula_sum '[Cr4 O1 F11]'
_cell_volume [198.6714]
_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
[
Cr Cr0 1 0.0004 0.0025 0.9982 1
Cr Cr1 1 0.2583 0.5138 0.7441 1
Cr Cr2 1 0.4937 0.9861 0.5081 1
Cr Cr3 1 0.7482 0.4971 0.2504 1
O O4 1 0.4369 0.7500 0.6869 1
F F5 1 0.0062 0.7492 0.8738 1
F F6 1 0.0640 0.2490 0.4365 1
F F7 1 0.0684 0.2558 0.8127 1
F F8 1 0.4357 0.7501 0.0644 1
F F9 1 0.4945 0.2504 0.6238 1
F F10 1 0.5005 0.7494 0.3752 1
F F11 1 0.5638 0.2439 0.3196 1
F F12 1 0.5644 0.2503 0.9329 1
F F13 1 0.9334 0.7515 0.5630 1
F F14 1 0.9358 0.7500 0.1861 1
F F15 1 0.9957 0.2509 0.1245 1
] | 0.981 | 0.036 | 0.3114 | 0.042 |
MP | Ho2Cu(GeO3)4 | data_[Ho2Cu1Ge4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9927]
_cell_length_b [7.2596]
_cell_length_c [7.9845]
_cell_angle_alpha [66.3965]
_cell_angle_beta [86.9427]
_cell_angle_gamma [76.8542]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ho2Cu(GeO3)4]
_chemical_formula_sum '[Ho2 Cu1 Ge4 O12]'
_cell_volume [258.0054]
_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
[
Ho Ho0 2 0.0458 0.7696 0.4512 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
Ge Ge2 2 0.4177 0.3836 0.7954 1
Ge Ge3 2 0.4603 0.1676 0.2255 1
O O4 2 0.2057 0.4248 0.6108 1
O O5 2 0.2248 0.0667 0.3892 1
O O6 2 0.2477 0.0081 0.7963 1
O O7 2 0.2572 0.7767 0.1943 1
O O8 2 0.2680 0.3123 0.0123 1
O O9 2 0.4156 0.6580 0.7054 1
] | 0.717 | 0.043 | 0.2581 | 0.0483 |
MP | CsRbAu2 | data_[Cs2Rb2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.1375]
_cell_length_b [13.4037]
_cell_length_c [18.9715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CsRbAu2]
_chemical_formula_sum '[Cs2 Rb2 Au4]'
_cell_volume [3340.7033]
_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 0.0000 0.5000 0.5000 1
Rb Rb1 2 0.0000 0.0000 0.0000 1
Au Au2 4 0.2458 0.0000 0.0000 1
] | 2.829 | 0.397 | 0.5344 | 0.2535 |
MP | K2Nb2As2O11 | data_[K8Nb8As8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.1686]
_cell_length_b [10.6823]
_cell_length_c [10.5634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7115]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K2Nb2As2O11]
_chemical_formula_sum '[K8 Nb8 As8 O44]'
_cell_volume [1139.5768]
_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 2 0.0053 0.5575 0.7578 1
K K1 2 0.2612 0.7951 0.0483 1
K K2 2 0.2625 0.7073 0.5427 1
K K3 2 0.4999 0.0001 0.7499 1
Nb Nb4 2 0.1452 0.0931 0.6163 1
Nb Nb5 2 0.1456 0.4077 0.1159 1
Nb Nb6 2 0.4329 0.3178 0.6035 1
Nb Nb7 2 0.4334 0.1822 0.1035 1
As As8 2 0.1111 0.3857 0.4393 1
As As9 2 0.1115 0.1142 0.9383 1
As As10 2 0.3689 0.4215 0.8952 1
As As11 2 0.3693 0.0785 0.3954 1
O O12 2 0.0355 0.9720 0.9705 1
O O13 2 0.0362 0.5285 0.4708 1
O O14 2 0.0453 0.2705 0.5233 1
O O15 2 0.0454 0.2250 0.0285 1
O O16 2 0.0755 0.3467 0.2771 1
O O17 2 0.0756 0.1521 0.7772 1
O O18 2 0.2067 0.4278 0.9258 1
O O19 2 0.2073 0.0740 0.4257 1
O O20 2 0.2105 0.9447 0.6659 1
O O21 2 0.2110 0.5556 0.1667 1
O O22 2 0.2747 0.4176 0.4735 1
O O23 2 0.2750 0.0827 0.9736 1
O O24 2 0.3099 0.3093 0.1466 1
O O25 2 0.3101 0.1907 0.6469 1
O O26 2 0.3642 0.0604 0.2331 1
O O27 2 0.3645 0.4403 0.7332 1
O O28 2 0.4175 0.7392 0.8090 1
O O29 2 0.4183 0.7604 0.3089 1
O O30 2 0.4509 0.2839 0.9383 1
O O31 2 0.4512 0.2161 0.4383 1
O O32 2 0.4615 0.9635 0.4777 1
O O33 2 0.4616 0.5363 0.9776 1
] | 2.993 | 0.0 | 0.5477 | 0.0 |
MP | K3VO4 | data_[K6V2O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.6773]
_cell_length_b [5.6773]
_cell_length_c [10.4502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [K3VO4]
_chemical_formula_sum '[K6 V2 O8]'
_cell_volume [336.8221]
_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 4 0.0000 0.5000 0.2500 1
K K1 2 0.0000 0.0000 0.5000 1
V V2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1794 0.1794 0.9040 1
] | 3.629 | 0.022 | 0.594 | 0.0285 |
MP | AlH18C6N2Cl3 | data_[Al4H72C24N8Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2871]
_cell_length_b [10.9179]
_cell_length_c [13.9688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlH18C6N2Cl3]
_chemical_formula_sum '[Al4 H72 C24 N8 Cl12]'
_cell_volume [1568.8811]
_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
[
Al Al0 4 0.2031 0.2500 0.0240 1
H H1 8 0.0073 0.0565 0.1255 1
H H2 8 0.0101 0.1679 0.4904 1
H H3 8 0.0475 0.6410 0.3030 1
H H4 8 0.0907 0.6380 0.9583 1
H H5 8 0.1248 0.5569 0.3973 1
H H6 8 0.1304 0.6414 0.8336 1
H H7 8 0.1362 0.1681 0.2425 1
H H8 8 0.2210 0.6382 0.3117 1
H H9 4 0.0074 0.7500 0.7233 1
H H10 4 0.0806 0.2500 0.5883 1
C C11 8 0.0503 0.6395 0.8859 1
C C12 8 0.1303 0.6399 0.3530 1
C C13 4 0.0012 0.2500 0.5352 1
C C14 4 0.0777 0.2500 0.2286 1
N N15 4 0.0330 0.2500 0.1274 1
N N16 4 0.1263 0.7500 0.4155 1
Cl Cl17 8 0.2269 0.5783 0.5834 1
Cl Cl18 4 0.0692 0.2500 0.9040 1
] | 5.384 | 0.109 | 0.6917 | 0.0992 |
MP | ZnS | data_[Zn6S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.8530]
_cell_length_b [3.8530]
_cell_length_c [18.9038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn6 S6]'
_cell_volume [243.0370]
_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
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.3333 0.6667 0.1668 1
Zn Zn2 2 0.3333 0.6667 0.8333 1
S S3 2 0.0000 0.0000 0.1251 1
S S4 2 0.3333 0.6667 0.2916 1
S S5 2 0.3333 0.6667 0.9582 1
] | 2.037 | 0.001 | 0.4592 | 0.0024 |
MP | LiFePO4 | data_[Li4Fe4P4O16]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.6023]
_cell_length_b [4.9594]
_cell_length_c [6.3694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4745]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li4 Fe4 P4 O16]'
_cell_volume [302.7581]
_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 0.1778 0.5018 0.7481 1
Fe Fe1 2 0.0000 0.9609 0.5000 1
Fe Fe2 2 0.0000 0.9841 0.0000 1
P P3 4 0.1874 0.5064 0.2439 1
O O4 4 0.1325 0.6371 0.4420 1
O O5 4 0.1355 0.6520 0.0409 1
O O6 4 0.1410 0.2048 0.2341 1
O O7 4 0.1475 0.0513 0.7412 1
] | 3.566 | 0.094 | 0.5897 | 0.0886 |
MP | LiEuAsS3 | data_[Li4Eu4As4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Eu 1.2000 1.8500 1.1985
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7110]
_cell_length_b [13.1206]
_cell_length_c [7.2152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5737]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiEuAsS3]
_chemical_formula_sum '[Li4 Eu4 As4 S12]'
_cell_volume [523.2543]
_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 0.2754 0.7082 0.0695 1
Eu Eu1 4 0.3303 0.0798 0.7315 1
As As2 4 0.1273 0.0975 0.1656 1
S S3 4 0.1971 0.5453 0.8564 1
S S4 4 0.2623 0.2158 0.3965 1
S S5 4 0.2832 0.6277 0.3851 1
] | 0.053 | 0.013 | 0.0394 | 0.0188 |
MP | CsNb(BO3)2 | data_[Cs2Nb2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.6446]
_cell_length_b [4.1036]
_cell_length_c [9.8804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CsNb(BO3)2]
_chemical_formula_sum '[Cs2 Nb2 B4 O12]'
_cell_volume [309.9473]
_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 0.0000 0.5317 0.7748 1
Nb Nb1 2 0.0000 0.8840 0.1668 1
B B2 4 0.1632 0.0107 0.4549 1
O O3 4 0.1776 0.9430 0.3204 1
O O4 4 0.1916 0.9371 0.0323 1
O O5 2 0.0000 0.0333 0.5204 1
O O6 2 0.0000 0.4420 0.1664 1
] | 3.299 | 0.0 | 0.5709 | 0.0 |
MP | Li2CuF4 | data_[Li8Cu4F16]
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 [P2_1/c]
_cell_length_a [5.5959]
_cell_length_b [5.6022]
_cell_length_c [11.0564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9625]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2CuF4]
_chemical_formula_sum '[Li8 Cu4 F16]'
_cell_volume [323.6671]
_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 0.1619 0.7409 0.5023 1
Li Li1 4 0.3496 0.6220 0.2718 1
Cu Cu2 4 0.2441 0.1700 0.3796 1
F F3 4 0.0647 0.5209 0.1220 1
F F4 4 0.0907 0.0341 0.8909 1
F F5 4 0.3927 0.6398 0.8981 1
F F6 4 0.4795 0.6773 0.6571 1
] | 1.198 | 0.026 | 0.3487 | 0.0325 |
MP | Ba6Li2Ti16O39 | data_[Ba12Li4Ti32O78]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3255]
_cell_length_b [11.8135]
_cell_length_c [9.1984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7307]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Li2Ti16O39]
_chemical_formula_sum '[Ba12 Li4 Ti32 O78]'
_cell_volume [1646.0373]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0531 0.3394 0.7679 1
Ba Ba1 4 0.0509 0.0000 0.7715 1
Li Li2 4 0.2386 0.5000 0.7693 1
Ti Ti3 8 0.1212 0.1615 0.0968 1
Ti Ti4 8 0.1715 0.1613 0.4366 1
Ti Ti5 8 0.2428 0.1686 0.7697 1
Ti Ti6 4 0.1219 0.5000 0.0863 1
Ti Ti7 4 0.1656 0.5000 0.4442 1
O O8 8 0.0722 0.1654 0.2970 1
O O9 8 0.1325 0.1676 0.6182 1
O O10 8 0.1368 0.3321 0.1153 1
O O11 8 0.1686 0.1666 0.9136 1
O O12 8 0.2016 0.3333 0.4299 1
O O13 8 0.2355 0.1718 0.2415 1
O O14 4 0.0000 0.1721 0.0000 1
O O15 4 0.0715 0.5000 0.2986 1
O O16 4 0.1199 0.5000 0.6080 1
O O17 4 0.1229 0.0000 0.1016 1
O O18 4 0.1618 0.5000 0.9179 1
O O19 4 0.1984 0.0000 0.4375 1
O O20 4 0.2394 0.5000 0.2377 1
O O21 2 0.0000 0.5000 0.0000 1
] | 2.315 | 0.016 | 0.488 | 0.0221 |
MP | Sr2Cu2Te(BrO3)2 | data_[Sr4Cu4Te2Br4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5569]
_cell_length_b [5.2577]
_cell_length_c [9.4941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2Cu2Te(BrO3)2]
_chemical_formula_sum '[Sr4 Cu4 Te2 Br4 O12]'
_cell_volume [474.9728]
_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 4 0.2774 0.1023 0.1821 1
Cu Cu1 4 0.0809 0.5173 0.3647 1
Te Te2 2 0.0000 0.0000 0.5000 1
Br Br3 4 0.3887 0.6117 0.3364 1
O O4 4 0.0330 0.1685 0.6881 1
O O5 4 0.1165 0.7020 0.5457 1
O O6 4 0.1639 0.1873 0.4417 1
] | 0.009 | 0.024 | 0.0097 | 0.0305 |
MP | V2SnO7 | data_[V8Sn4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [8.9479]
_cell_length_b [8.9479]
_cell_length_c [8.9479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [V2SnO7]
_chemical_formula_sum '[V8 Sn4 O28]'
_cell_volume [716.4100]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.1154 0.6154 0.8846 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
O O2 24 0.0605 0.7022 0.4081 1
O O3 4 0.0000 0.0000 0.5000 1
] | 2.677 | 0.0 | 0.5214 | 0.0 |
MP | AsPbClO2 | data_[As8Pb8Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.1497]
_cell_length_b [10.0900]
_cell_length_c [11.6732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [AsPbClO2]
_chemical_formula_sum '[As8 Pb8 Cl8 O16]'
_cell_volume [842.1052]
_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
[
As As0 4 0.0811 0.3817 0.0346 1
As As1 4 0.1995 0.6922 0.3024 1
Pb Pb2 4 0.0694 0.9966 0.0066 1
Pb Pb3 4 0.1654 0.6649 0.7847 1
Cl Cl4 4 0.0619 0.2337 0.4677 1
Cl Cl5 4 0.1502 0.9836 0.7395 1
O O6 4 0.0330 0.2547 0.1474 1
O O7 4 0.1612 0.5246 0.3448 1
O O8 4 0.1649 0.2541 0.9302 1
O O9 4 0.2033 0.5718 0.5969 1
] | 3.335 | 0.003 | 0.5735 | 0.0058 |
MP | K3SiF7 | data_[K6Si2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.8325]
_cell_length_b [7.8325]
_cell_length_c [5.6287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [K3SiF7]
_chemical_formula_sum '[K6 Si2 F14]'
_cell_volume [345.3105]
_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 4 0.1949 0.3051 0.5000 1
K K1 2 0.0000 0.0000 0.0000 1
Si Si2 2 0.0000 0.5000 0.0000 1
F F3 8 0.1086 0.6086 0.2180 1
F F4 4 0.1549 0.3451 0.0000 1
F F5 2 0.0000 0.0000 0.5000 1
] | 5.929 | 0.009 | 0.7161 | 0.014 |
MP | Li8Mn(O2F)2 | data_[Li8Mn1O4F2]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5340]
_cell_length_b [5.5489]
_cell_length_c [6.1273]
_cell_angle_alpha [64.2309]
_cell_angle_beta [64.8163]
_cell_angle_gamma [60.4780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li8Mn(O2F)2]
_chemical_formula_sum '[Li8 Mn1 O4 F2]'
_cell_volume [141.9832]
_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 0.1124 0.7894 0.6425 1
Li Li1 2 0.2382 0.5289 0.3513 1
Li Li2 2 0.4180 0.3063 0.9834 1
Li Li3 2 0.4916 0.0985 0.6364 1
Mn Mn4 1 0.0000 0.0000 0.0000 1
O O5 2 0.2374 0.9108 0.2461 1
O O6 2 0.4052 0.7554 0.7586 1
F F7 2 0.1046 0.4186 0.7167 1
] | 2.716 | 0.075 | 0.5248 | 0.0745 |
MP | CoAgO2 | data_[Co2Ag2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.9020]
_cell_length_b [2.9020]
_cell_length_c [12.3874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CoAgO2]
_chemical_formula_sum '[Co2 Ag2 O4]'
_cell_volume [90.3432]
_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
[
Co Co0 2 0.0000 0.0000 0.0000 1
Ag Ag1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.0776 1
] | 1.332 | 0.0 | 0.3695 | 0.0 |
MP | KNb2PO8 | data_[K9Nb18P9O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [13.4434]
_cell_length_b [13.4434]
_cell_length_c [10.5593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [KNb2PO8]
_chemical_formula_sum '[K9 Nb18 P9 O72]'
_cell_volume [1652.6725]
_cell_formula_units_Z [9]
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 9 0.0095 0.7059 0.3950 1
Nb Nb1 9 0.0235 0.1702 0.8170 1
Nb Nb2 9 0.1696 0.0225 0.1806 1
P P3 9 0.1096 0.4424 0.1669 1
O O4 9 0.0000 0.1533 0.0001 1
O O5 9 0.0001 0.4752 0.5007 1
O O6 9 0.0090 0.4427 0.8586 1
O O7 9 0.0112 0.8787 0.1959 1
O O8 9 0.0236 0.1714 0.6184 1
O O9 9 0.1083 0.3418 0.4747 1
O O10 9 0.1318 0.1205 0.8051 1
O O11 9 0.1714 0.0246 0.3824 1
] | 2.28 | 0.01 | 0.4845 | 0.0152 |
MP | Ba6Pr3I19 | data_[Ba24Pr12I76]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.2944]
_cell_length_b [12.7472]
_cell_length_c [22.9951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba6Pr3I19]
_chemical_formula_sum '[Ba24 Pr12 I76]'
_cell_volume [4758.0757]
_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 0.0303 0.1164 0.8944 1
Ba Ba1 8 0.1606 0.4264 0.4614 1
Ba Ba2 8 0.1827 0.3990 0.7159 1
Pr Pr3 8 0.1191 0.2457 0.1250 1
Pr Pr4 4 0.0000 0.2465 0.2500 1
I I5 8 0.0073 0.4510 0.1586 1
I I6 8 0.0421 0.3438 0.9960 1
I I7 8 0.0741 0.1701 0.3836 1
I I8 8 0.1119 0.0429 0.2147 1
I I9 8 0.1169 0.0431 0.0349 1
I I10 8 0.1728 0.2445 0.5860 1
I I11 8 0.1893 0.3494 0.8664 1
I I12 8 0.1930 0.3292 0.2563 1
I I13 8 0.2437 0.4450 0.0986 1
I I14 4 0.0000 0.2457 0.7500 1
] | 1.019 | 0.0 | 0.3183 | 0.0 |
MP | Cu3N | data_[Cu3N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8147]
_cell_length_b [3.8147]
_cell_length_c [3.8147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Cu3N]
_chemical_formula_sum '[Cu3 N1]'
_cell_volume [55.5115]
_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
[
Cu Cu0 3 0.0000 0.0000 0.5000 1
N N1 1 0.0000 0.0000 0.0000 1
] | 0.195 | 0.192 | 0.1062 | 0.1514 |
MP | Li10Mn3V5O16 | data_[Li10Mn3V5O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0210]
_cell_length_b [6.0698]
_cell_length_c [9.9453]
_cell_angle_alpha [89.2815]
_cell_angle_beta [89.5917]
_cell_angle_gamma [60.8945]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li10Mn3V5O16]
_chemical_formula_sum '[Li10 Mn3 V5 O16]'
_cell_volume [317.5430]
_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 0.1856 0.1905 0.0529 1
Li Li1 1 0.1941 0.6018 0.0442 1
Li Li2 1 0.3188 0.3467 0.2643 1
Li Li3 1 0.3906 0.7928 0.5488 1
Li Li4 1 0.5876 0.1940 0.0460 1
Li Li5 1 0.6598 0.6625 0.7648 1
Li Li6 1 0.7981 0.3885 0.5498 1
Li Li7 1 0.8015 0.7990 0.5478 1
Li Li8 1 0.9823 0.0067 0.9808 1
Li Li9 1 0.9916 0.0151 0.4789 1
Mn Mn10 1 0.1542 0.6722 0.7793 1
Mn Mn11 1 0.3300 0.8381 0.2812 1
Mn Mn12 1 0.8233 0.8413 0.2782 1
V V13 1 0.1587 0.1709 0.7798 1
V V14 1 0.3274 0.3429 0.5198 1
V V15 1 0.6495 0.1722 0.7787 1
V V16 1 0.6533 0.6713 0.0199 1
V V17 1 0.8222 0.3492 0.2783 1
O O18 1 0.0005 0.0213 0.1728 1
O O19 1 0.0158 0.4790 0.6518 1
O O20 1 0.1466 0.1975 0.4040 1
O O21 1 0.1653 0.6891 0.4059 1
O O22 1 0.3125 0.8549 0.9058 1
O O23 1 0.3278 0.3218 0.8964 1
O O24 1 0.4864 0.0197 0.6556 1
O O25 1 0.4882 0.4855 0.6513 1
O O26 1 0.4921 0.9774 0.1540 1
O O27 1 0.5098 0.5006 0.1478 1
O O28 1 0.6521 0.6642 0.3957 1
O O29 1 0.6538 0.1937 0.4055 1
O O30 1 0.8061 0.8470 0.9086 1
O O31 1 0.8152 0.3340 0.8971 1
O O32 1 0.9735 0.5037 0.1497 1
O O33 1 0.9777 0.0255 0.6677 1
] | 0.229 | 0.092 | 0.1194 | 0.0871 |
MP | Cs2YCl5 | data_[Cs8Y4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8221]
_cell_length_b [7.6054]
_cell_length_c [15.5682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2YCl5]
_chemical_formula_sum '[Cs8 Y4 Cl20]'
_cell_volume [1162.9639]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0242 0.7500 0.2123 1
Cs Cs1 4 0.1643 0.2500 0.4170 1
Y Y2 4 0.1763 0.2500 0.0645 1
Cl Cl3 8 0.1689 0.0012 0.6175 1
Cl Cl4 4 0.0000 0.0000 0.0000 1
Cl Cl5 4 0.0211 0.2500 0.1997 1
Cl Cl6 4 0.2145 0.7500 0.4086 1
] | 4.701 | 0.0 | 0.6577 | 0.0 |
MP | Nb2O5 | data_[Nb4O10]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0931]
_cell_length_b [3.8727]
_cell_length_c [4.0609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2O5]
_chemical_formula_sum '[Nb4 O10]'
_cell_volume [205.8961]
_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 0.1462 0.0000 0.0672 1
O O1 4 0.1476 0.0000 0.5106 1
O O2 4 0.1850 0.5000 0.0031 1
O O3 2 0.0000 0.0000 0.0000 1
] | 2.171 | 0.008 | 0.4734 | 0.0128 |
MP | NaH6BrO5 | data_[Na2H12Br2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5261]
_cell_length_b [6.4875]
_cell_length_c [9.0872]
_cell_angle_alpha [72.6340]
_cell_angle_beta [87.8437]
_cell_angle_gamma [70.5921]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaH6BrO5]
_chemical_formula_sum '[Na2 H12 Br2 O10]'
_cell_volume [292.5765]
_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 0.2707 0.4522 0.4010 1
H H1 2 0.1496 0.7686 0.5803 1
H H2 2 0.1946 0.1225 0.7357 1
H H3 2 0.2545 0.9045 0.4345 1
H H4 2 0.2940 0.3222 0.7358 1
H H5 2 0.3850 0.6757 0.0730 1
H H6 2 0.4072 0.5684 0.8487 1
Br Br7 2 0.1028 0.1728 0.1274 1
O O8 2 0.1579 0.1760 0.3146 1
O O9 2 0.1762 0.2831 0.6779 1
O O10 2 0.2132 0.8326 0.8832 1
O O11 2 0.2895 0.7477 0.5099 1
O O12 2 0.4916 0.5792 0.1702 1
] | 2.179 | 0.069 | 0.4743 | 0.0698 |
MP | Rb2CaV2O7 | data_[Rb8Ca4V8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4986]
_cell_length_b [6.0798]
_cell_length_c [15.3459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2CaV2O7]
_chemical_formula_sum '[Rb8 Ca4 V8 O28]'
_cell_volume [877.4588]
_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 0.0266 0.7348 0.6693 1
Rb Rb1 4 0.4993 0.7250 0.8698 1
Ca Ca2 4 0.2299 0.7396 0.4783 1
V V3 4 0.1730 0.2284 0.6222 1
V V4 4 0.3379 0.2343 0.8609 1
O O5 4 0.0142 0.2296 0.6301 1
O O6 4 0.1761 0.0836 0.0404 1
O O7 4 0.2117 0.5308 0.0957 1
O O8 4 0.2518 0.5098 0.3564 1
O O9 4 0.2702 0.0540 0.4018 1
O O10 4 0.3185 0.1871 0.2399 1
O O11 4 0.4824 0.7080 0.5673 1
] | 3.494 | 0.0 | 0.5848 | 0.0 |
MP | AsN9 | data_[As4N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4077]
_cell_length_b [11.8432]
_cell_length_c [7.0636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsN9]
_chemical_formula_sum '[As4 N36]'
_cell_volume [591.8871]
_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
[
As As0 4 0.2868 0.5534 0.6217 1
N N1 4 0.0257 0.7226 0.5219 1
N N2 4 0.1108 0.5180 0.3634 1
N N3 4 0.1136 0.2494 0.5915 1
N N4 4 0.1715 0.5210 0.2195 1
N N5 4 0.1728 0.6978 0.6495 1
N N6 4 0.2192 0.5212 0.0785 1
N N7 4 0.4773 0.1832 0.4821 1
N N8 4 0.4863 0.6174 0.5236 1
N N9 4 0.4997 0.2207 0.9779 1
] | 3.197 | 0.645 | 0.5634 | 0.3485 |
MP | LaPaO4 | data_[La1Pa1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pa 1.5000 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8794]
_cell_length_b [3.8794]
_cell_length_c [5.6527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LaPaO4]
_chemical_formula_sum '[La1 Pa1 O4]'
_cell_volume [85.0706]
_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
[
La La0 1 0.0000 0.0000 0.0000 1
Pa Pa1 1 0.5000 0.5000 0.5000 1
O O2 4 0.0000 0.5000 0.2725 1
] | 2.33 | 0.0 | 0.4894 | 0.0 |
MP | VOF3 | data_[V4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3430]
_cell_length_b [5.5611]
_cell_length_c [9.6347]
_cell_angle_alpha [88.7750]
_cell_angle_beta [87.7372]
_cell_angle_gamma [88.6647]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [VOF3]
_chemical_formula_sum '[V4 O4 F12]'
_cell_volume [285.9154]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.0211 0.0356 0.0203 1
V V1 1 0.0357 0.5340 0.5272 1
V V2 1 0.4789 0.7813 0.7734 1
V V3 1 0.5431 0.2631 0.2765 1
O O4 1 0.1965 0.1928 0.1130 1
O O5 1 0.2114 0.6951 0.6254 1
O O6 1 0.2840 0.9490 0.8715 1
O O7 1 0.7811 0.2935 0.3712 1
F F8 1 0.0561 0.7355 0.0829 1
F F9 1 0.0994 0.2344 0.5836 1
F F10 1 0.2973 0.4504 0.3773 1
F F11 1 0.4014 0.9943 0.3391 1
F F12 1 0.4146 0.4846 0.8307 1
F F13 1 0.5640 0.5023 0.1520 1
F F14 1 0.5856 0.9830 0.6410 1
F F15 1 0.7113 0.0587 0.1310 1
F F16 1 0.7345 0.5388 0.6206 1
F F17 1 0.7639 0.7900 0.8655 1
F F18 1 0.8895 0.2413 0.8985 1
F F19 1 0.9306 0.7423 0.3993 1
] | 2.876 | 0.026 | 0.5382 | 0.0325 |
MP | NaBe3Al2Si6O19 | data_[Na2Be6Al4Si12O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6/mcc]
_cell_length_a [9.3203]
_cell_length_b [9.3203]
_cell_length_c [9.2539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [192]
_chemical_formula_structural [NaBe3Al2Si6O19]
_chemical_formula_sum '[Na2 Be6 Al4 Si12 O38]'
_cell_volume [696.1699]
_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 0.0000 0.0000 1
Be Be1 6 0.0000 0.5000 0.2500 1
Al Al2 4 0.3333 0.6667 0.2500 1
Si Si3 12 0.1151 0.3875 0.0000 1
O O4 24 0.1447 0.4985 0.1457 1
O O5 12 0.0735 0.3076 0.5000 1
O O6 2 0.0000 0.0000 0.2500 1
] | 0.787 | 0.087 | 0.2732 | 0.0835 |
MP | Lu(PO3)3 | data_[Lu4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.1650]
_cell_length_b [6.7572]
_cell_length_c [10.0852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0489]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Lu(PO3)3]
_chemical_formula_sum '[Lu4 P12 O36]'
_cell_volume [770.4287]
_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
[
Lu Lu0 4 0.1267 0.2636 0.8539 1
P P1 4 0.2797 0.4009 0.6919 1
P P2 4 0.3688 0.0765 0.5827 1
P P3 4 0.4806 0.4085 0.5223 1
O O4 4 0.0233 0.0199 0.6778 1
O O5 4 0.0705 0.8177 0.5073 1
O O6 4 0.1830 0.3728 0.7096 1
O O7 4 0.2572 0.4534 0.0637 1
O O8 4 0.2751 0.0609 0.9544 1
O O9 4 0.3124 0.1891 0.6597 1
O O10 4 0.3847 0.2438 0.4839 1
O O11 4 0.4020 0.4448 0.8691 1
O O12 4 0.4862 0.0089 0.2214 1
] | 5.663 | 0.013 | 0.7045 | 0.0188 |
MP | V3CrO8 | data_[V6Cr2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [12.1869]
_cell_length_b [3.8310]
_cell_length_c [6.4721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [V3CrO8]
_chemical_formula_sum '[V6 Cr2 O16]'
_cell_volume [288.6387]
_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
[
V V0 2 0.0987 0.5000 0.7022 1
V V1 2 0.2029 0.5000 0.2893 1
V V2 2 0.3991 0.0000 0.2781 1
Cr Cr3 2 0.2933 0.0000 0.6881 1
O O4 2 0.0538 0.5000 0.3637 1
O O5 2 0.1345 0.0000 0.7081 1
O O6 2 0.1419 0.5000 0.0143 1
O O7 2 0.2432 0.0000 0.3544 1
O O8 2 0.2565 0.5000 0.6425 1
O O9 2 0.3611 0.0000 0.0070 1
O O10 2 0.3659 0.5000 0.3076 1
O O11 2 0.4491 0.0000 0.6445 1
] | 0.045 | 0.063 | 0.0347 | 0.0651 |
MP | Li4Be3P3ClO12 | data_[Li8Be6P6Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [8.1147]
_cell_length_b [8.1147]
_cell_length_c [8.1147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Li4Be3P3ClO12]
_chemical_formula_sum '[Li8 Be6 P6 Cl2 O24]'
_cell_volume [534.3483]
_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 8 0.1752 0.1752 0.1752 1
Be Be1 6 0.0000 0.5000 0.2500 1
P P2 6 0.0000 0.2500 0.5000 1
Cl Cl3 2 0.0000 0.0000 0.0000 1
O O4 24 0.0826 0.3560 0.6359 1
] | 6.415 | 0.0 | 0.7361 | 0.0 |
MP | Cr5(PO4)4 | data_[Cr5P4O16]
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 [P-1]
_cell_length_a [5.1963]
_cell_length_b [8.0885]
_cell_length_c [8.3641]
_cell_angle_alpha [113.6444]
_cell_angle_beta [91.6666]
_cell_angle_gamma [99.1297]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr5(PO4)4]
_chemical_formula_sum '[Cr5 P4 O16]'
_cell_volume [316.2744]
_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
[
Cr Cr0 2 0.1162 0.2486 0.7654 1
Cr Cr1 2 0.3545 0.5844 0.3348 1
Cr Cr2 1 0.0000 0.0000 0.0000 1
P P3 2 0.1414 0.1980 0.4266 1
P P4 2 0.3594 0.6944 0.9759 1
O O5 2 0.0484 0.0116 0.2662 1
O O6 2 0.0817 0.7451 0.4497 1
O O7 2 0.1990 0.6600 0.1187 1
O O8 2 0.2494 0.8224 0.9131 1
O O9 2 0.2601 0.3436 0.3670 1
O O10 2 0.3374 0.1714 0.5594 1
O O11 2 0.3377 0.5003 0.8156 1
O O12 2 0.3450 0.2367 0.9556 1
] | 1.623 | 0.007 | 0.4101 | 0.0115 |
MP | Li6Mn5SbO12 | data_[Li12Mn10Sb2O24]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5527]
_cell_length_b [9.0717]
_cell_length_c [10.4475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3814]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li6Mn5SbO12]
_chemical_formula_sum '[Li12 Mn10 Sb2 O24]'
_cell_volume [523.0091]
_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 8 0.2326 0.3305 0.7145 1
Li Li1 4 0.2359 0.0000 0.7147 1
Mn Mn2 4 0.0000 0.1677 0.5000 1
Mn Mn3 4 0.0000 0.3331 0.0000 1
Mn Mn4 2 0.0000 0.5000 0.5000 1
Sb Sb5 2 0.0000 0.0000 0.0000 1
O O6 8 0.1089 0.3221 0.3835 1
O O7 8 0.1640 0.1617 0.1061 1
O O8 4 0.1034 0.0000 0.3911 1
O O9 4 0.2012 0.5000 0.0991 1
] | 0.146 | 0.053 | 0.0857 | 0.0569 |
MP | CO | data_[C24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [9.6890]
_cell_length_b [9.6890]
_cell_length_c [13.3311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [CO]
_chemical_formula_sum '[C24 O24]'
_cell_volume [1083.8082]
_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
[
C C0 18 0.0263 0.7652 0.2236 1
C C1 6 0.0000 0.0000 0.4586 1
O O2 18 0.0998 0.3766 0.4575 1
O O3 6 0.0000 0.0000 0.0443 1
] | 5.848 | 0.677 | 0.7126 | 0.3592 |
MP | Li7TaN4 | data_[Li56Ta8N32]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [9.8516]
_cell_length_b [9.8516]
_cell_length_c [9.8516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Li7TaN4]
_chemical_formula_sum '[Li56 Ta8 N32]'
_cell_volume [956.1310]
_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 24 0.0993 0.6324 0.1201 1
Li Li1 24 0.1158 0.1315 0.8602 1
Li Li2 8 0.1319 0.6319 0.8681 1
Ta Ta3 8 0.1276 0.1276 0.1276 1
N N4 24 0.0103 0.2443 0.0143 1
N N5 8 0.2424 0.2424 0.2424 1
] | 3.429 | 0.0 | 0.5802 | 0.0 |
MP | SmAsS | data_[Sm4As4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.3696]
_cell_length_b [3.8881]
_cell_length_c [3.9268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmAsS]
_chemical_formula_sum '[Sm4 As4 S4]'
_cell_volume [265.1958]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1460 0.7500 0.7548 1
As As1 4 0.0011 0.7500 0.2818 1
S S2 4 0.1866 0.2500 0.2510 1
] | 0.04 | 0.001 | 0.0316 | 0.0024 |
MP | Mg4TiN4 | data_[Mg8Ti2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4645]
_cell_length_b [5.4827]
_cell_length_c [8.2844]
_cell_angle_alpha [70.7110]
_cell_angle_beta [83.6080]
_cell_angle_gamma [68.9297]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg4TiN4]
_chemical_formula_sum '[Mg8 Ti2 N8]'
_cell_volume [218.6000]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.2454 0.7598 0.9972 1
Mg Mg1 2 0.2579 0.5213 0.4130 1
Mg Mg2 2 0.2631 0.9455 0.5745 1
Mg Mg3 2 0.2727 0.1762 0.2039 1
Ti Ti4 2 0.2778 0.3930 0.7696 1
N N5 2 0.0071 0.6914 0.6083 1
N N6 2 0.1595 0.1807 0.9729 1
N N7 2 0.4899 0.1906 0.6210 1
N N8 2 0.4939 0.5850 0.8042 1
] | 1.69 | 0.022 | 0.4186 | 0.0285 |
MP | LiVP3HO10 | data_[Li4V4P12H4O40]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.0794]
_cell_length_b [8.2452]
_cell_length_c [9.5938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8054]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiVP3HO10]
_chemical_formula_sum '[Li4 V4 P12 H4 O40]'
_cell_volume [887.1426]
_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 0.4241 0.2500 1
V V1 4 0.2500 0.2500 0.0000 1
P P2 8 0.2098 0.0724 0.2964 1
P P3 4 0.0000 0.1319 0.7500 1
H H4 4 0.2500 0.2500 0.5000 1
O O5 8 0.0683 0.2269 0.8893 1
O O6 8 0.0838 0.0138 0.7002 1
O O7 8 0.1771 0.2180 0.3754 1
O O8 8 0.2099 0.4489 0.0931 1
O O9 8 0.2373 0.3824 0.8190 1
] | 2.169 | 0.066 | 0.4732 | 0.0675 |
MP | Li3V3FeO8 | data_[Li6V6Fe2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2558]
_cell_length_b [5.8516]
_cell_length_c [5.9574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3V3FeO8]
_chemical_formula_sum '[Li6 V6 Fe2 O16]'
_cell_volume [294.4126]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
Li Li1 2 0.0000 0.0000 0.0000 1
V V2 4 0.2500 0.2500 0.5000 1
V V3 2 0.0000 0.5000 0.5000 1
Fe Fe4 2 0.0000 0.0000 0.5000 1
O O5 8 0.0085 0.2477 0.2836 1
O O6 4 0.2319 0.0000 0.7132 1
O O7 4 0.2386 0.5000 0.7305 1
] | 0.771 | 0.084 | 0.2698 | 0.0813 |
MP | Ca(BH4)2 | data_[Ca8B16H64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.4443]
_cell_length_b [12.8544]
_cell_length_c [8.2542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ca(BH4)2]
_chemical_formula_sum '[Ca8 B16 H64]'
_cell_volume [789.8680]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1450 0.1261 0.8735 1
B B1 8 0.0165 0.7211 0.9141 1
B B2 8 0.1713 0.0106 0.1677 1
H H3 8 0.0157 0.6269 0.8900 1
H H4 8 0.0233 0.0456 0.1317 1
H H5 8 0.0332 0.7293 0.0612 1
H H6 8 0.1253 0.2415 0.1344 1
H H7 8 0.1408 0.7349 0.3448 1
H H8 8 0.1782 0.5829 0.6346 1
H H9 8 0.1916 0.0277 0.3126 1
H H10 8 0.2065 0.5525 0.0940 1
] | 5.336 | 0.008 | 0.6895 | 0.0128 |
MP | CdGePH3O7 | data_[Cd4Ge4P4H12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
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 [P1]
_cell_length_a [8.0285]
_cell_length_b [8.7377]
_cell_length_c [9.2598]
_cell_angle_alpha [87.0453]
_cell_angle_beta [87.3476]
_cell_angle_gamma [68.9663]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CdGePH3O7]
_chemical_formula_sum '[Cd4 Ge4 P4 H12 O28]'
_cell_volume [605.2220]
_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
[
Cd Cd0 1 0.3419 0.8571 0.2082 1
Cd Cd1 1 0.4544 0.8361 0.5713 1
Cd Cd2 1 0.7273 0.7749 0.8664 1
Cd Cd3 1 0.7344 0.2572 0.0769 1
Ge Ge4 1 0.1493 0.4324 0.0080 1
Ge Ge5 1 0.3676 0.0641 0.8870 1
Ge Ge6 1 0.5145 0.1385 0.4060 1
Ge Ge7 1 0.9971 0.6005 0.4549 1
P P8 1 0.1115 0.1897 0.6167 1
P P9 1 0.3089 0.4672 0.1919 1
P P10 1 0.7294 0.4322 0.7170 1
P P11 1 0.9126 0.9408 0.2730 1
H H12 1 0.0169 0.7158 0.0326 1
H H13 1 0.0239 0.8848 0.7011 1
H H14 1 0.0414 0.0852 0.4027 1
H H15 1 0.3607 0.6131 0.4360 1
H H16 1 0.4209 0.3664 0.8515 1
H H17 1 0.5820 0.5637 0.1050 1
H H18 1 0.6274 0.2885 0.5826 1
H H19 1 0.7260 0.0668 0.8570 1
H H20 1 0.7339 0.5421 0.4114 1
H H21 1 0.7649 0.5363 0.1883 1
H H22 1 0.9009 0.9199 0.5733 1
H H23 1 0.9176 0.0783 0.8603 1
O O24 1 0.0431 0.2806 0.0257 1
O O25 1 0.0529 0.8498 0.1612 1
O O26 1 0.0590 0.6000 0.6230 1
O O27 1 0.1876 0.5183 0.3273 1
O O28 1 0.2017 0.0620 0.7563 1
O O29 1 0.2077 0.7092 0.7890 1
O O30 1 0.2099 0.1355 0.0519 1
O O31 1 0.2385 0.2757 0.5663 1
O O32 1 0.3155 0.3300 0.8706 1
O O33 1 0.3618 0.7158 0.7802 1
O O34 1 0.3770 0.5939 0.1195 1
O O35 1 0.3978 0.0046 0.3785 1
O O36 1 0.4310 0.6809 0.4057 1
O O37 1 0.4629 0.3028 0.2226 1
O O38 1 0.4690 0.8825 0.9990 1
O O39 1 0.5635 0.0303 0.7739 1
O O40 1 0.6250 0.3927 0.8465 1
O O41 1 0.6625 0.3854 0.5721 1
O O42 1 0.6985 0.6174 0.6902 1
O O43 1 0.7167 0.5174 0.0969 1
O O44 1 0.7215 0.0218 0.2201 1
O O45 1 0.8262 0.0576 0.9241 1
O O46 1 0.8452 0.5374 0.3583 1
O O47 1 0.9103 0.8272 0.4097 1
O O48 1 0.9115 0.9625 0.6668 1
O O49 1 0.9351 0.3331 0.7284 1
O O50 1 0.9531 0.0945 0.3272 1
O O51 1 0.9869 0.6371 0.9731 1
] | 0.065 | 0.395 | 0.0462 | 0.2526 |
MP | SrAl2O4 | data_[Sr4Al8O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.0349]
_cell_length_b [5.1933]
_cell_length_c [8.6705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8764]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [SrAl2O4]
_chemical_formula_sum '[Sr4 Al8 O16]'
_cell_volume [405.8945]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0016 0.9898 0.2486 1
Al Al1 4 0.1672 0.5084 0.5546 1
Al Al2 4 0.1690 0.5173 0.9455 1
O O3 4 0.1744 0.6071 0.7497 1
O O4 4 0.1774 0.8012 0.4540 1
O O5 4 0.1775 0.1769 0.9582 1
O O6 2 0.0000 0.3388 0.5000 1
O O7 2 0.0000 0.6482 0.0000 1
] | 3.902 | 0.014 | 0.6117 | 0.0199 |
MP | LiMnP2HO7 | data_[Li4Mn4P8H4O28]
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
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 [6.4522]
_cell_length_b [8.7304]
_cell_length_c [9.9422]
_cell_angle_alpha [91.5230]
_cell_angle_beta [107.8610]
_cell_angle_gamma [102.1045]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMnP2HO7]
_chemical_formula_sum '[Li4 Mn4 P8 H4 O28]'
_cell_volume [518.7120]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2753 0.5202 0.8745 1
Li Li1 2 0.3142 0.0066 0.3841 1
Mn Mn2 2 0.2073 0.9229 0.8092 1
Mn Mn3 2 0.3585 0.4685 0.2847 1
P P4 2 0.1830 0.2431 0.6274 1
P P5 2 0.1952 0.7470 0.1345 1
P P6 2 0.2404 0.2115 0.0618 1
P P7 2 0.2537 0.7235 0.5654 1
H H8 2 0.4088 0.2801 0.4965 1
H H9 2 0.4338 0.7938 0.0117 1
O O10 2 0.0137 0.1745 0.9288 1
O O11 2 0.0162 0.6684 0.4395 1
O O12 2 0.0904 0.0909 0.6796 1
O O13 2 0.1057 0.5834 0.1732 1
O O14 2 0.1727 0.1855 0.1965 1
O O15 2 0.2124 0.7035 0.7091 1
O O16 2 0.2646 0.2055 0.4986 1
O O17 2 0.2754 0.7269 0.9980 1
O O18 2 0.3557 0.8922 0.5533 1
O O19 2 0.3566 0.3681 0.7377 1
O O20 2 0.3650 0.3839 0.0705 1
O O21 2 0.3656 0.0961 0.0166 1
O O22 2 0.3658 0.8635 0.2468 1
O O23 2 0.3930 0.6079 0.5336 1
] | 4.166 | 0.067 | 0.6278 | 0.0682 |
MP | Cd2Bi6O11 | data_[Cd2Bi6O11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.6755]
_cell_length_b [3.6873]
_cell_length_c [23.8602]
_cell_angle_alpha [88.3287]
_cell_angle_beta [89.8668]
_cell_angle_gamma [89.2263]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cd2Bi6O11]
_chemical_formula_sum '[Cd2 Bi6 O11]'
_cell_volume [323.2038]
_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
[
Cd Cd0 1 0.4484 0.3897 0.1407 1
Cd Cd1 1 0.9371 0.8664 0.2471 1
Bi Bi2 1 0.3762 0.3800 0.8903 1
Bi Bi3 1 0.4474 0.5464 0.3629 1
Bi Bi4 1 0.4795 0.5011 0.6101 1
Bi Bi5 1 0.9429 0.0615 0.4772 1
Bi Bi6 1 0.9652 0.9865 0.0193 1
Bi Bi7 1 0.9879 0.0202 0.7494 1
O O8 1 0.0556 0.8760 0.9149 1
O O9 1 0.4382 0.8776 0.1920 1
O O10 1 0.4514 0.0627 0.4178 1
O O11 1 0.4675 0.3004 0.9906 1
O O12 1 0.4820 0.5044 0.5211 1
O O13 1 0.4880 0.3119 0.7223 1
O O14 1 0.9483 0.3459 0.3002 1
O O15 1 0.9492 0.5605 0.4208 1
O O16 1 0.9508 0.3961 0.0859 1
O O17 1 0.9609 0.8659 0.6190 1
O O18 1 0.9735 0.3967 0.8184 1
] | 0.78 | 0.106 | 0.2718 | 0.0971 |
MP | Li5(FeO2)4 | data_[Li20Fe16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.0353]
_cell_length_b [10.3920]
_cell_length_c [9.9185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3269]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li5(FeO2)4]
_chemical_formula_sum '[Li20 Fe16 O32]'
_cell_volume [622.0687]
_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 0.0068 0.1965 0.5433 1
Li Li1 4 0.2078 0.4025 0.5430 1
Li Li2 4 0.2964 0.0987 0.0397 1
Li Li3 4 0.4965 0.1662 0.2599 1
Li Li4 4 0.4981 0.4986 0.9740 1
Fe Fe5 4 0.2419 0.4139 0.2720 1
Fe Fe6 4 0.2514 0.0848 0.7740 1
Fe Fe7 4 0.4939 0.1694 0.5150 1
Fe Fe8 4 0.4979 0.3325 0.7732 1
O O9 4 0.0091 0.4882 0.1434 1
O O10 4 0.0099 0.3280 0.3929 1
O O11 4 0.2349 0.2517 0.1493 1
O O12 4 0.2420 0.0898 0.4018 1
O O13 4 0.2493 0.4152 0.8932 1
O O14 4 0.2668 0.2496 0.6505 1
O O15 4 0.4834 0.4950 0.6629 1
O O16 4 0.4919 0.3358 0.3975 1
] | 1.072 | 0.077 | 0.3277 | 0.076 |
MP | Li2VF4 | data_[Li16V8F32]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.2480]
_cell_length_b [6.0111]
_cell_length_c [9.0357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li2VF4]
_chemical_formula_sum '[Li16 V8 F32]'
_cell_volume [665.2399]
_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 0.0449 0.8763 0.7551 1
Li Li1 4 0.1107 0.2776 0.9525 1
Li Li2 4 0.1336 0.7152 0.4708 1
Li Li3 4 0.2248 0.2439 0.6929 1
V V4 4 0.0521 0.7517 0.0962 1
V V5 4 0.1934 0.2119 0.3164 1
F F6 4 0.0047 0.5425 0.5036 1
F F7 4 0.0462 0.0985 0.4315 1
F F8 4 0.0797 0.1900 0.7448 1
F F9 4 0.0910 0.0978 0.1425 1
F F10 4 0.1498 0.5561 0.2516 1
F F11 4 0.1701 0.7471 0.6790 1
F F12 4 0.2124 0.8092 0.0003 1
F F13 4 0.2498 0.3913 0.8817 1
] | 2.83 | 0.078 | 0.5344 | 0.0768 |
MP | V3FeO8 | data_[V6Fe2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.1993]
_cell_length_b [3.8062]
_cell_length_c [6.5267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [V3FeO8]
_chemical_formula_sum '[V6 Fe2 O16]'
_cell_volume [290.0637]
_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
[
V V0 2 0.1004 0.5000 0.7177 1
V V1 2 0.2976 0.0000 0.7129 1
V V2 2 0.4034 0.0000 0.2959 1
Fe Fe3 2 0.2057 0.5000 0.3021 1
O O4 2 0.0535 0.5000 0.3608 1
O O5 2 0.1321 0.0000 0.6926 1
O O6 2 0.1327 0.5000 0.9866 1
O O7 2 0.2471 0.0000 0.3668 1
O O8 2 0.2561 0.5000 0.6559 1
O O9 2 0.3589 0.0000 0.9847 1
O O10 2 0.3647 0.5000 0.2869 1
O O11 2 0.4479 0.0000 0.6371 1
] | 0.39 | 0.064 | 0.1736 | 0.0659 |
MP | LiScGa2 | data_[Li2Sc2Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.7983]
_cell_length_b [11.1289]
_cell_length_c [15.8842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiScGa2]
_chemical_formula_sum '[Li2 Sc2 Ga4]'
_cell_volume [1908.8489]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Sc Sc1 2 0.0000 0.5000 0.5000 1
Ga Ga2 4 0.2458 0.0000 0.0000 1
] | 0.124 | 2.065 | 0.0758 | 0.6667 |
MP | Al22CdO34 | data_[Al44Cd2O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.7780]
_cell_length_b [11.3003]
_cell_length_c [11.8107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Al22CdO34]
_chemical_formula_sum '[Al44 Cd2 O68]'
_cell_volume [1255.6897]
_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
[
Al Al0 4 0.0965 0.5014 0.7853 1
Al Al1 4 0.1535 0.1237 0.2075 1
Al Al2 4 0.1540 0.6270 0.2169 1
Al Al3 4 0.3429 0.6250 0.7851 1
Al Al4 4 0.3454 0.1226 0.7865 1
Al Al5 4 0.3514 0.5020 0.0510 1
Al Al6 4 0.4503 0.5002 0.3511 1
Al Al7 2 0.0000 0.0000 0.0000 1
Al Al8 2 0.0462 0.7500 0.6468 1
Al Al9 2 0.0575 0.2500 0.6490 1
Al Al10 2 0.1500 0.2500 0.9478 1
Al Al11 2 0.1509 0.7500 0.9512 1
Al Al12 2 0.4031 0.7500 0.2153 1
Al Al13 2 0.4039 0.2500 0.2123 1
Al Al14 2 0.4979 0.2500 0.9998 1
Cd Cd15 2 0.2831 0.2500 0.4663 1
O O16 4 0.0451 0.6186 0.9012 1
O O17 4 0.0451 0.1176 0.9011 1
O O18 4 0.0939 0.0016 0.2818 1
O O19 4 0.1523 0.6263 0.7092 1
O O20 4 0.1560 0.1228 0.7133 1
O O21 4 0.1909 0.0014 0.0994 1
O O22 4 0.2967 0.5030 0.8904 1
O O23 4 0.3434 0.1307 0.2977 1
O O24 4 0.3450 0.6246 0.2873 1
O O25 4 0.4044 0.5012 0.7130 1
O O26 4 0.4510 0.1326 0.0991 1
O O27 4 0.4580 0.6338 0.1015 1
O O28 2 0.0596 0.2500 0.4998 1
O O29 2 0.0949 0.7500 0.2943 1
O O30 2 0.1015 0.2500 0.2878 1
O O31 2 0.2025 0.7500 0.1117 1
O O32 2 0.2047 0.2500 0.1097 1
O O33 2 0.3104 0.2500 0.8983 1
O O34 2 0.3116 0.7500 0.9026 1
O O35 2 0.4016 0.2500 0.7072 1
O O36 2 0.4071 0.7500 0.7183 1
O O37 2 0.5000 0.0000 0.5000 1
] | 2.325 | 0.03 | 0.4889 | 0.0364 |
MP | Li2MnF6 | data_[Li4Mn2F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.0429]
_cell_length_b [5.0429]
_cell_length_c [9.0037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Li2MnF6]
_chemical_formula_sum '[Li4 Mn2 F12]'
_cell_volume [198.2955]
_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 0.3333 0.6667 0.2562 1
Li Li1 1 0.0000 0.0000 0.0000 1
Li Li2 1 0.0000 0.0000 0.5000 1
Mn Mn3 2 0.3333 0.6667 0.7497 1
F F4 6 0.0279 0.6625 0.8643 1
F F5 6 0.0309 0.3647 0.6336 1
] | 2.923 | 0.016 | 0.5421 | 0.0221 |
MP | Na2MnFeF7 | data_[Na12Mn6Fe6F42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3_1]
_cell_length_a [7.5863]
_cell_length_b [7.5863]
_cell_length_c [18.5239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [Na2MnFeF7]
_chemical_formula_sum '[Na12 Mn6 Fe6 F42]'
_cell_volume [923.2675]
_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 3 0.1266 0.6291 0.6684 1
Na Na1 3 0.1442 0.1422 0.6681 1
Na Na2 3 0.1776 0.1354 0.1698 1
Na Na3 3 0.4993 0.3731 0.3331 1
Mn Mn4 3 0.1629 0.6568 0.1700 1
Mn Mn5 3 0.5007 0.3380 0.8298 1
Fe Fe6 3 0.0002 0.3163 0.3329 1
Fe Fe7 3 0.3365 0.0007 0.4999 1
F F8 3 0.0478 0.4229 0.5407 1
F F9 3 0.0521 0.8111 0.4745 1
F F10 3 0.0574 0.8599 0.9479 1
F F11 3 0.0665 0.3700 0.9375 1
F F12 3 0.1374 0.5792 0.2813 1
F F13 3 0.1892 0.6202 0.8089 1
F F14 3 0.1959 0.7623 0.0619 1
F F15 3 0.1981 0.1394 0.0524 1
F F16 3 0.2395 0.1896 0.5253 1
F F17 3 0.3702 0.0671 0.3957 1
F F18 3 0.4337 0.0528 0.7902 1
F F19 3 0.4351 0.2402 0.9386 1
F F20 3 0.5590 0.4225 0.7189 1
F F21 3 0.5667 0.3773 0.1907 1
] | 1.495 | 0.018 | 0.393 | 0.0243 |
MP | LiFe2P5O16 | data_[Li2Fe4P10O32]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.0774]
_cell_length_b [6.7933]
_cell_length_c [18.8048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiFe2P5O16]
_chemical_formula_sum '[Li2 Fe4 P10 O32]'
_cell_volume [648.6268]
_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 0.7281 0.3808 0.4720 1
Fe Fe1 2 0.2661 0.1742 0.5933 1
Fe Fe2 2 0.7349 0.1776 0.9073 1
P P3 2 0.0076 0.2588 0.7505 1
P P4 2 0.2302 0.1236 0.4203 1
P P5 2 0.2498 0.4764 0.8693 1
P P6 2 0.7443 0.4650 0.6304 1
P P7 2 0.7750 0.1306 0.0775 1
O O8 2 0.0339 0.3985 0.9169 1
O O9 2 0.0562 0.0551 0.0702 1
O O10 2 0.1561 0.1408 0.6966 1
O O11 2 0.2146 0.4042 0.7888 1
O O12 2 0.2212 0.2918 0.3580 1
O O13 2 0.3564 0.2226 0.4857 1
O O14 2 0.3969 0.0411 0.8888 1
O O15 2 0.4550 0.4276 0.6174 1
O O16 2 0.5327 0.4411 0.8917 1
O O17 2 0.5874 0.0209 0.6091 1
O O18 2 0.6741 0.2286 0.0093 1
O O19 2 0.7927 0.3046 0.1367 1
O O20 2 0.8133 0.4098 0.7112 1
O O21 2 0.8489 0.1515 0.8056 1
O O22 2 0.9279 0.3680 0.5771 1
O O23 2 0.9382 0.0722 0.4308 1
] | 2.585 | 0.004 | 0.5133 | 0.0073 |
MP | CaSiBHO5 | data_[Ca4Si4B4H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9024]
_cell_length_b [7.7031]
_cell_length_c [9.7169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2198]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaSiBHO5]
_chemical_formula_sum '[Ca4 Si4 B4 H4 O20]'
_cell_volume [366.9465]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0093 0.1030 0.6629 1
Si Si1 4 0.4675 0.7356 0.0843 1
B B2 4 0.4325 0.0908 0.1596 1
H H3 4 0.1932 0.5429 0.4236 1
O O4 4 0.2383 0.6008 0.0372 1
O O5 4 0.2607 0.5877 0.3357 1
O O6 4 0.3154 0.5857 0.6457 1
O O7 4 0.3269 0.1657 0.2897 1
O O8 4 0.3312 0.2000 0.0434 1
] | 5.39 | 0.002 | 0.692 | 0.0042 |
MP | Sr3Y3N5 | data_[Sr6Y6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6489]
_cell_length_b [8.1299]
_cell_length_c [9.4932]
_cell_angle_alpha [106.2355]
_cell_angle_beta [108.6776]
_cell_angle_gamma [99.9787]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr3Y3N5]
_chemical_formula_sum '[Sr6 Y6 N10]'
_cell_volume [446.8344]
_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 0.2053 0.5629 0.4128 1
Sr Sr1 2 0.3082 0.1800 0.1196 1
Sr Sr2 2 0.3299 0.3903 0.7975 1
Y Y3 2 0.1300 0.7010 0.0448 1
Y Y4 2 0.1828 0.8718 0.7300 1
Y Y5 2 0.2627 0.0409 0.4322 1
N N6 2 0.0116 0.0848 0.8201 1
N N7 2 0.1339 0.2888 0.4943 1
N N8 2 0.2218 0.4853 0.1362 1
N N9 2 0.3136 0.7190 0.8851 1
N N10 2 0.4250 0.9012 0.6101 1
] | 1.032 | 0.161 | 0.3206 | 0.133 |
MP | HgTe2C2(NF8)2 | data_[Hg4Te8C8N8F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.9780]
_cell_length_b [13.0997]
_cell_length_c [11.0237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [HgTe2C2(NF8)2]
_chemical_formula_sum '[Hg4 Te8 C8 N8 F64]'
_cell_volume [1440.8929]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0000 0.0000 0.0000 1
Te Te1 8 0.2267 0.6939 0.4230 1
C C2 8 0.1467 0.5221 0.2622 1
N N3 8 0.1288 0.5678 0.3769 1
F F4 8 0.0677 0.0627 0.7562 1
F F5 8 0.0966 0.7181 0.8586 1
F F6 8 0.1131 0.5839 0.1674 1
F F7 8 0.1316 0.1221 0.4958 1
F F8 8 0.1328 0.6908 0.5716 1
F F9 8 0.1747 0.2033 0.2784 1
F F10 8 0.1866 0.1869 0.9780 1
F F11 8 0.2239 0.5090 0.7404 1
] | 2.151 | 0.182 | 0.4714 | 0.1456 |
MP | Mn2Hg(CO)10 | data_[Mn2Hg1C10O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3815]
_cell_length_b [6.3826]
_cell_length_c [9.5883]
_cell_angle_alpha [82.7501]
_cell_angle_beta [89.3053]
_cell_angle_gamma [81.5861]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn2Hg(CO)10]
_chemical_formula_sum '[Mn2 Hg1 C10 O10]'
_cell_volume [383.2371]
_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
[
Mn Mn0 2 0.1333 0.1849 0.7582 1
Hg Hg1 1 0.0000 0.0000 0.0000 1
C C2 2 0.0267 0.5712 0.1885 1
C C3 2 0.1090 0.8879 0.3181 1
C C4 2 0.2256 0.3142 0.5934 1
C C5 2 0.2725 0.9116 0.7415 1
C C6 2 0.3583 0.2323 0.8656 1
O O7 2 0.1232 0.4153 0.1573 1
O O8 2 0.2586 0.9312 0.3686 1
O O9 2 0.2809 0.3994 0.4876 1
O O10 2 0.3591 0.7421 0.7286 1
O O11 2 0.4988 0.7376 0.0700 1
] | 2.812 | 0.572 | 0.5329 | 0.3228 |
MP | Bi2H18C3(IN)9 | data_[Bi8H72C12I36N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.8068]
_cell_length_b [14.7327]
_cell_length_c [21.7181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Bi2H18C3(IN)9]
_chemical_formula_sum '[Bi8 H72 C12 I36 N36]'
_cell_volume [3457.8101]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 8 0.0000 0.2734 0.1504 1
H H1 16 0.0806 0.2333 0.5497 1
H H2 16 0.1096 0.4485 0.6218 1
H H3 16 0.1888 0.3585 0.5897 1
H H4 8 0.0811 0.2330 0.7500 1
H H5 8 0.1103 0.0075 0.2500 1
H H6 8 0.1894 0.0949 0.7500 1
C C7 8 0.0000 0.3449 0.5894 1
C C8 4 0.0000 0.1069 0.7500 1
I I9 16 0.2036 0.3643 0.0795 1
I I10 8 0.0000 0.1020 0.0785 1
I I11 8 0.1945 0.1869 0.2500 1
I I12 4 0.0000 0.4445 0.2500 1
N N13 16 0.1074 0.3841 0.6052 1
N N14 8 0.0000 0.2660 0.5595 1
N N15 8 0.1072 0.0616 0.7500 1
N N16 4 0.0000 0.1977 0.7500 1
] | 2.786 | 0.0 | 0.5308 | 0.0 |
MP | Na3CuO2 | data_[Na12Cu4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9349]
_cell_length_b [8.6212]
_cell_length_c [7.8557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3CuO2]
_chemical_formula_sum '[Na12 Cu4 O8]'
_cell_volume [373.7478]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2390 0.7097 0.3121 1
Na Na1 4 0.2479 0.0308 0.5011 1
Na Na2 4 0.2584 0.0262 0.1265 1
Cu Cu3 4 0.2910 0.1785 0.8267 1
O O4 4 0.0442 0.0412 0.7745 1
O O5 4 0.4688 0.6819 0.1180 1
] | 1.603 | 0.005 | 0.4075 | 0.0088 |
MP | Mg5NiN4 | data_[Mg10Ni2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.4294]
_cell_length_b [7.9003]
_cell_length_c [5.4609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Mg5NiN4]
_chemical_formula_sum '[Mg10 Ni2 N8]'
_cell_volume [277.3835]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.2381 0.1916 0.2768 1
Mg Mg1 2 0.0000 0.0000 0.7444 1
Ni Ni2 2 0.0000 0.5000 0.0620 1
N N3 4 0.0000 0.2184 0.5358 1
N N4 4 0.2353 0.0000 0.0100 1
] | 0.085 | 0.242 | 0.0569 | 0.1792 |
MP | SnBr2 | data_[Sn4Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2333]
_cell_length_b [4.3122]
_cell_length_c [10.8204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnBr2]
_chemical_formula_sum '[Sn4 Br8]'
_cell_volume [430.8222]
_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
[
Sn Sn0 4 0.1066 0.7500 0.8368 1
Br Br1 4 0.0074 0.7500 0.3118 1
Br Br2 4 0.1627 0.2500 0.0488 1
] | 2.539 | 0.0 | 0.5091 | 0.0 |
MP | Na8Ga42O67 | data_[Na8Ga42O67]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9800]
_cell_length_b [12.2759]
_cell_length_c [20.7091]
_cell_angle_alpha [82.1055]
_cell_angle_beta [89.9190]
_cell_angle_gamma [75.9805]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na8Ga42O67]
_chemical_formula_sum '[Na8 Ga42 O67]'
_cell_volume [1460.1697]
_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 0.0067 0.9604 0.8400 1
Na Na1 1 0.0914 0.4141 0.6915 1
Na Na2 1 0.1764 0.5873 0.6896 1
Na Na3 1 0.2328 0.4728 0.5119 1
Na Na4 1 0.6343 0.4998 0.9945 1
Na Na5 1 0.6834 0.4824 0.7834 1
Na Na6 1 0.6925 0.4966 0.3923 1
Na Na7 1 0.9677 0.0497 0.1595 1
Ga Ga8 1 0.0159 0.9548 0.3338 1
Ga Ga9 1 0.0859 0.7968 0.5963 1
Ga Ga10 1 0.1122 0.7636 0.1086 1
Ga Ga11 1 0.1288 0.2132 0.5231 1
Ga Ga12 1 0.1313 0.2221 0.2723 1
Ga Ga13 1 0.1326 0.2179 0.0277 1
Ga Ga14 1 0.1358 0.7062 0.8561 1
Ga Ga15 1 0.1424 0.2058 0.7751 1
Ga Ga16 1 0.1672 0.6468 0.3621 1
Ga Ga17 1 0.3145 0.3493 0.3860 1
Ga Ga18 1 0.3427 0.2977 0.8938 1
Ga Ga19 1 0.3458 0.7824 0.4717 1
Ga Ga20 1 0.3482 0.7845 0.7234 1
Ga Ga21 1 0.3489 0.7878 0.9826 1
Ga Ga22 1 0.3504 0.7792 0.2248 1
Ga Ga23 1 0.3837 0.2196 0.1560 1
Ga Ga24 1 0.3899 0.2013 0.6474 1
Ga Ga25 1 0.4651 0.0493 0.4130 1
Ga Ga26 1 0.4735 0.0398 0.9111 1
Ga Ga27 1 0.4903 0.0080 0.2501 1
Ga Ga28 1 0.4931 0.9893 0.7515 1
Ga Ga29 1 0.5141 0.9484 0.5848 1
Ga Ga30 1 0.5172 0.9518 0.0900 1
Ga Ga31 1 0.5971 0.7785 0.8492 1
Ga Ga32 1 0.5972 0.7907 0.3482 1
Ga Ga33 1 0.6274 0.2130 0.5206 1
Ga Ga34 1 0.6287 0.2241 0.2723 1
Ga Ga35 1 0.6412 0.2120 0.0277 1
Ga Ga36 1 0.6486 0.2152 0.7713 1
Ga Ga37 1 0.6556 0.6533 0.6081 1
Ga Ga38 1 0.6749 0.6364 0.1122 1
Ga Ga39 1 0.7947 0.3487 0.6304 1
Ga Ga40 1 0.8191 0.3483 0.1406 1
Ga Ga41 1 0.8303 0.7863 0.7234 1
Ga Ga42 1 0.8440 0.7816 0.4721 1
Ga Ga43 1 0.8537 0.7828 0.9820 1
Ga Ga44 1 0.8578 0.7766 0.2246 1
Ga Ga45 1 0.8831 0.2155 0.3965 1
Ga Ga46 1 0.8847 0.2189 0.8977 1
Ga Ga47 1 0.9689 0.0467 0.6615 1
Ga Ga48 1 0.9899 0.0004 0.4964 1
Ga Ga49 1 0.9943 0.9935 0.0016 1
O O50 1 0.0428 0.8956 0.4299 1
O O51 1 0.0462 0.8849 0.6742 1
O O52 1 0.0511 0.8841 0.9407 1
O O53 1 0.0618 0.8603 0.1783 1
O O54 1 0.0765 0.3032 0.3518 1
O O55 1 0.0867 0.3156 0.8410 1
O O56 1 0.0968 0.2998 0.5996 1
O O57 1 0.1041 0.2903 0.1031 1
O O58 1 0.1291 0.7103 0.5228 1
O O59 1 0.1351 0.6919 0.7682 1
O O60 1 0.1431 0.7037 0.0280 1
O O61 1 0.1436 0.6960 0.2752 1
O O62 1 0.1762 0.1014 0.4561 1
O O63 1 0.1856 0.1141 0.9393 1
O O64 1 0.2073 0.0979 0.7019 1
O O65 1 0.2189 0.1130 0.2107 1
O O66 1 0.2723 0.4977 0.3998 1
O O67 1 0.2725 0.8989 0.5471 1
O O68 1 0.2874 0.9018 0.0470 1
O O69 1 0.3100 0.8995 0.3001 1
O O70 1 0.3263 0.8783 0.7926 1
O O71 1 0.3381 0.2920 0.4782 1
O O72 1 0.3398 0.3052 0.2314 1
O O73 1 0.3472 0.3036 0.9796 1
O O74 1 0.3626 0.2795 0.7244 1
O O75 1 0.3704 0.7034 0.6463 1
O O76 1 0.4032 0.6980 0.1504 1
O O77 1 0.4034 0.7017 0.3990 1
O O78 1 0.4045 0.6894 0.8996 1
O O79 1 0.4337 0.1113 0.5744 1
O O80 1 0.4360 0.1133 0.0691 1
O O81 1 0.4373 0.1065 0.3272 1
O O82 1 0.4431 0.0981 0.8166 1
O O83 1 0.5334 0.8966 0.6751 1
O O84 1 0.5447 0.9007 0.1813 1
O O85 1 0.5471 0.8811 0.9222 1
O O86 1 0.5485 0.8850 0.4292 1
O O87 1 0.5608 0.3031 0.5951 1
O O88 1 0.5874 0.3163 0.8431 1
O O89 1 0.5991 0.2852 0.1030 1
O O90 1 0.6027 0.3012 0.3527 1
O O91 1 0.6321 0.7018 0.5205 1
O O92 1 0.6352 0.7130 0.2740 1
O O93 1 0.6368 0.6897 0.7671 1
O O94 1 0.6401 0.7003 0.0197 1
O O95 1 0.6562 0.1139 0.2117 1
O O96 1 0.6797 0.0988 0.7006 1
O O97 1 0.6971 0.1079 0.9407 1
O O98 1 0.7025 0.1016 0.4554 1
O O99 1 0.7162 0.4923 0.1004 1
O O100 1 0.7657 0.8802 0.7916 1
O O101 1 0.7715 0.5016 0.6361 1
O O102 1 0.7767 0.8996 0.3010 1
O O103 1 0.7979 0.8992 0.0474 1
O O104 1 0.8037 0.9008 0.5462 1
O O105 1 0.8422 0.2908 0.4766 1
O O106 1 0.8423 0.3048 0.2305 1
O O107 1 0.8426 0.2998 0.9710 1
O O108 1 0.8446 0.3046 0.7218 1
O O109 1 0.8777 0.6979 0.4002 1
O O110 1 0.8789 0.6982 0.8992 1
O O111 1 0.8793 0.7135 0.6448 1
O O112 1 0.8937 0.6912 0.1514 1
O O113 1 0.9210 0.1396 0.8200 1
O O114 1 0.9358 0.1159 0.3287 1
O O115 1 0.9375 0.1047 0.5708 1
O O116 1 0.9420 0.1100 0.0526 1
] | 0.783 | 0.074 | 0.2724 | 0.0737 |
MP | TlInS2 | data_[Tl1In1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.1328]
_cell_length_b [5.0897]
_cell_length_c [6.1648]
_cell_angle_alpha [96.1986]
_cell_angle_beta [102.5787]
_cell_angle_gamma [103.4603]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlInS2]
_chemical_formula_sum '[Tl1 In1 S2]'
_cell_volume [121.3538]
_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
[
Tl Tl0 1 0.9848 0.7331 0.7979 1
In In1 1 0.7654 0.2081 0.2150 1
S S2 1 0.3589 0.2298 0.5413 1
S S3 1 0.3909 0.8290 0.4458 1
] | 0.861 | 0.364 | 0.2884 | 0.2388 |
MP | TmSe2NO11 | data_[Tm2Se4N2O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7648]
_cell_length_b [7.1909]
_cell_length_c [13.8700]
_cell_angle_alpha [101.7943]
_cell_angle_beta [99.5071]
_cell_angle_gamma [93.5245]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TmSe2NO11]
_chemical_formula_sum '[Tm2 Se4 N2 O22]'
_cell_volume [552.3906]
_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
[
Tm Tm0 2 0.1247 0.8177 0.6649 1
Se Se1 2 0.0270 0.2846 0.5942 1
Se Se2 2 0.2905 0.0761 0.1522 1
N N3 2 0.4017 0.6528 0.9008 1
O O4 2 0.1133 0.1347 0.6688 1
O O5 2 0.1163 0.2191 0.4838 1
O O6 2 0.1275 0.6370 0.1629 1
O O7 2 0.1308 0.1977 0.2310 1
O O8 2 0.1447 0.5031 0.6561 1
O O9 2 0.3059 0.6913 0.2281 1
O O10 2 0.3080 0.6885 0.4593 1
O O11 2 0.3385 0.6139 0.9706 1
O O12 2 0.3459 0.2371 0.0665 1
O O13 2 0.3663 0.7907 0.5554 1
O O14 2 0.4350 0.9118 0.7808 1
] | 0.571 | 0.397 | 0.2235 | 0.2535 |
MP | SrCaCd2 | data_[Sr2Ca2Cd4]
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
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.4000]
_cell_length_b [14.3929]
_cell_length_c [18.9349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [SrCaCd2]
_chemical_formula_sum '[Sr2 Ca2 Cd4]'
_cell_volume [3651.9053]
_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
Cd Cd2 4 0.0000 0.2453 0.0000 1
] | 0.384 | 1.375 | 0.1718 | 0.5422 |
MP | Li3FeF5 | data_[Li12Fe4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [5.7584]
_cell_length_b [5.7584]
_cell_length_c [11.0659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [Li3FeF5]
_chemical_formula_sum '[Li12 Fe4 F20]'
_cell_volume [366.9346]
_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 0.0149 0.1686 0.3213 1
Li Li1 4 0.0856 0.3249 0.8465 1
Li Li2 4 0.2110 0.4424 0.6116 1
Fe Fe3 4 0.2874 0.4913 0.1436 1
F F4 4 0.0132 0.7742 0.1767 1
F F5 4 0.0264 0.7450 0.6434 1
F F6 4 0.1577 0.5776 0.9689 1
F F7 4 0.2010 0.4840 0.3298 1
F F8 4 0.3740 0.4423 0.7696 1
] | 4.316 | 0.101 | 0.6365 | 0.0936 |
MP | Mn2PO5 | data_[Mn8P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7057]
_cell_length_b [6.4287]
_cell_length_c [6.4508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn2PO5]
_chemical_formula_sum '[Mn8 P4 O20]'
_cell_volume [351.6510]
_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 0.1546 0.6184 0.9902 1
Mn Mn1 4 0.4911 0.6468 0.7795 1
P P2 4 0.2090 0.0888 0.9943 1
O O3 4 0.1052 0.2212 0.5052 1
O O4 4 0.1348 0.5738 0.3252 1
O O5 4 0.2537 0.5367 0.7096 1
O O6 4 0.3752 0.1638 0.9645 1
O O7 4 0.4036 0.6086 0.1208 1
] | 0.854 | 0.059 | 0.287 | 0.0618 |
MP | CsTaPS6 | data_[Cs16Ta16P16S96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.9891]
_cell_length_b [18.0423]
_cell_length_c [18.8986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9461]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsTaPS6]
_chemical_formula_sum '[Cs16 Ta16 P16 S96]'
_cell_volume [4239.8151]
_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
[
Cs Cs0 4 0.1345 0.0175 0.1269 1
Cs Cs1 4 0.1639 0.6685 0.0293 1
Cs Cs2 4 0.3107 0.0658 0.4520 1
Cs Cs3 4 0.4464 0.1271 0.0018 1
Ta Ta4 4 0.0207 0.7127 0.7331 1
Ta Ta5 4 0.1678 0.6251 0.3425 1
Ta Ta6 4 0.3269 0.2286 0.1893 1
Ta Ta7 4 0.4924 0.1087 0.7446 1
P P8 4 0.0028 0.5436 0.7954 1
P P9 4 0.1418 0.2166 0.9808 1
P P10 4 0.3015 0.6117 0.5521 1
P P11 4 0.4805 0.5632 0.1714 1
S S12 4 0.0059 0.5190 0.8982 1
S S13 4 0.0071 0.6692 0.5902 1
S S14 4 0.0081 0.0501 0.2330 1
S S15 4 0.0165 0.7170 0.3306 1
S S16 4 0.0875 0.6724 0.1939 1
S S17 4 0.1133 0.1187 0.7907 1
S S18 4 0.1362 0.6053 0.8174 1
S S19 4 0.1608 0.2062 0.5682 1
S S20 4 0.1608 0.5610 0.4607 1
S S21 4 0.1637 0.2388 0.3913 1
S S22 4 0.2089 0.7399 0.2829 1
S S23 4 0.2637 0.1699 0.2548 1
S S24 4 0.2646 0.1447 0.0626 1
S S25 4 0.2757 0.5467 0.3358 1
S S26 4 0.3052 0.6942 0.4771 1
S S27 4 0.3082 0.6549 0.6557 1
S S28 4 0.3330 0.1434 0.7523 1
S S29 4 0.3655 0.0035 0.6713 1
S S30 4 0.4043 0.5208 0.7874 1
S S31 4 0.4318 0.5419 0.6078 1
S S32 4 0.4343 0.6077 0.0602 1
S S33 4 0.4480 0.1960 0.6424 1
S S34 4 0.4651 0.2093 0.8271 1
S S35 4 0.4842 0.1388 0.2328 1
] | 1.748 | 0.002 | 0.4258 | 0.0042 |
MP | Na2LuAgCl6 | data_[Na8Lu4Ag4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Lu 1.2700 1.7500 1.0010
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.5225]
_cell_length_b [10.5225]
_cell_length_c [10.5225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2LuAgCl6]
_chemical_formula_sum '[Na8 Lu4 Ag4 Cl24]'
_cell_volume [1165.0935]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Lu Lu1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2435 1
] | 3.036 | 0.137 | 0.5511 | 0.1179 |
MP | K3Sn2S3BrO3 | data_[K6Sn4S6Br2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.5420]
_cell_length_b [7.3167]
_cell_length_c [9.7881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7593]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K3Sn2S3BrO3]
_chemical_formula_sum '[K6 Sn4 S6 Br2 O6]'
_cell_volume [599.0697]
_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 0.0141 0.7724 0.7405 1
K K1 2 0.2557 0.7731 0.2757 1
K K2 2 0.3418 0.5507 0.6678 1
Sn Sn3 2 0.2677 0.2676 0.9922 1
Sn Sn4 2 0.3528 0.0475 0.6719 1
S S5 2 0.0897 0.1983 0.6412 1
S S6 2 0.3762 0.2212 0.4541 1
S S7 2 0.4626 0.7320 0.0629 1
Br Br8 2 0.0004 0.5339 0.0056 1
O O9 2 0.1340 0.3842 0.7571 1
O O10 2 0.2824 0.4124 0.4002 1
O O11 2 0.3927 0.9192 0.0931 1
] | 0.879 | 0.599 | 0.292 | 0.3325 |
MP | Sm3TaO7 | data_[Sm12Ta4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.8532]
_cell_length_b [7.5162]
_cell_length_c [7.6709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sm3TaO7]
_chemical_formula_sum '[Sm12 Ta4 O28]'
_cell_volume [625.7511]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.2294 0.2880 0.2500 1
Sm Sm1 4 0.0000 0.0000 0.0000 1
Ta Ta2 4 0.0000 0.5000 0.0000 1
O O3 16 0.1273 0.3098 0.5317 1
O O4 8 0.1318 0.0199 0.2500 1
O O5 4 0.0000 0.4335 0.2500 1
] | 3.389 | 0.011 | 0.5774 | 0.0164 |
MP | K3NaP4(H2O7)2 | data_[K12Na4P16H16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
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 [C2/c]
_cell_length_a [17.3749]
_cell_length_b [7.3577]
_cell_length_c [11.3539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8744]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3NaP4(H2O7)2]
_chemical_formula_sum '[K12 Na4 P16 H16 O56]'
_cell_volume [1429.9818]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1400 0.3078 0.9884 1
K K1 4 0.0000 0.1376 0.2500 1
Na Na2 4 0.2500 0.2500 0.5000 1
P P3 8 0.0703 0.2521 0.6031 1
P P4 8 0.1973 0.0224 0.7557 1
H H5 8 0.0609 0.4514 0.7413 1
H H6 8 0.2000 0.3233 0.2683 1
O O7 8 0.0026 0.1420 0.9026 1
O O8 8 0.0545 0.4561 0.6546 1
O O9 8 0.1085 0.2812 0.4959 1
O O10 8 0.1340 0.1841 0.7195 1
O O11 8 0.1604 0.1548 0.2057 1
O O12 8 0.2228 0.0368 0.8888 1
O O13 8 0.2322 0.4292 0.3131 1
] | 4.618 | 0.053 | 0.6533 | 0.0569 |
MP | GdTi2CdO6F | data_[Gd4Ti8Cd4O24F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ti 1.5400 1.4000 0.8517
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.1352]
_cell_length_b [7.4016]
_cell_length_c [10.2007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [GdTi2CdO6F]
_chemical_formula_sum '[Gd4 Ti8 Cd4 O24 F4]'
_cell_volume [538.7169]
_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
[
Gd Gd0 4 0.0000 0.0000 0.0000 1
Ti Ti1 4 0.0000 0.0000 0.5000 1
Ti Ti2 4 0.2500 0.2500 0.7500 1
Cd Cd3 4 0.2500 0.2500 0.2500 1
O O4 16 0.2079 0.0509 0.6230 1
O O5 4 0.0000 0.2500 0.4235 1
O O6 4 0.0000 0.2500 0.8339 1
F F7 4 0.0000 0.2500 0.1227 1
] | 1.599 | 0.141 | 0.4069 | 0.1204 |
MP | LiV2P3O10 | data_[Li2V4P6O20]
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 [P2_1/m]
_cell_length_a [4.6572]
_cell_length_b [8.6690]
_cell_length_c [9.1464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiV2P3O10]
_chemical_formula_sum '[Li2 V4 P6 O20]'
_cell_volume [366.1286]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
V V1 4 0.0318 0.0695 0.3348 1
P P2 2 0.3292 0.2500 0.8221 1
P P3 2 0.4023 0.7500 0.4635 1
P P4 2 0.4585 0.2500 0.1406 1
O O5 4 0.1592 0.1013 0.8144 1
O O6 4 0.2331 0.6010 0.4844 1
O O7 4 0.2859 0.1018 0.1548 1
O O8 2 0.2410 0.7500 0.7664 1
O O9 2 0.2942 0.2500 0.4474 1
O O10 2 0.4393 0.7500 0.2903 1
O O11 2 0.4494 0.7500 0.0271 1
] | 2.697 | 0.029 | 0.5232 | 0.0354 |
MP | ErMoClO4 | data_[Er4Mo4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2489]
_cell_length_b [7.2732]
_cell_length_c [6.8936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ErMoClO4]
_chemical_formula_sum '[Er4 Mo4 Cl4 O16]'
_cell_volume [490.2466]
_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
[
Er Er0 4 0.2216 0.0000 0.1125 1
Mo Mo1 4 0.1378 0.5000 0.2691 1
Cl Cl2 4 0.0102 0.0000 0.7679 1
O O3 8 0.2004 0.3079 0.1536 1
O O4 4 0.0442 0.5000 0.7992 1
O O5 4 0.2066 0.5000 0.5372 1
] | 2.706 | 0.0 | 0.5239 | 0.0 |
MP | Re4Cl8O9 | data_[Re4Cl8O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4330]
_cell_length_b [6.5809]
_cell_length_c [13.0148]
_cell_angle_alpha [78.3468]
_cell_angle_beta [88.4986]
_cell_angle_gamma [83.7578]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Re4Cl8O9]
_chemical_formula_sum '[Re4 Cl8 O9]'
_cell_volume [536.4259]
_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
[
Re Re0 2 0.3507 0.1048 0.6063 1
Re Re1 2 0.3638 0.3231 0.1526 1
Cl Cl2 2 0.1595 0.8215 0.6334 1
Cl Cl3 2 0.2313 0.1117 0.0645 1
Cl Cl4 2 0.2460 0.1369 0.7746 1
Cl Cl5 2 0.3602 0.7405 0.3598 1
O O6 2 0.1913 0.3016 0.5361 1
O O7 2 0.1986 0.5494 0.1435 1
O O8 2 0.3916 0.2029 0.2841 1
O O9 2 0.3954 0.6154 0.8976 1
O O10 1 0.5000 0.0000 0.5000 1
] | 1.023 | 0.003 | 0.319 | 0.0058 |
MP | NdS3(NO4)3 | data_[Nd6S18N18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
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 [R32]
_cell_length_a [10.4468]
_cell_length_b [10.4468]
_cell_length_c [22.2285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [NdS3(NO4)3]
_chemical_formula_sum '[Nd6 S18 N18 O72]'
_cell_volume [2100.9197]
_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
[
Nd Nd0 6 0.0000 0.0000 0.7064 1
S S1 18 0.0879 0.9082 0.1423 1
N N2 18 0.0833 0.1702 0.8752 1
O O3 18 0.0206 0.5128 0.7747 1
O O4 18 0.0692 0.9185 0.3885 1
O O5 18 0.0712 0.8298 0.6765 1
O O6 18 0.0953 0.9030 0.2085 1
] | 0.019 | 1.316 | 0.0176 | 0.5296 |
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