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 | KAuCl4 | data_[K4Au4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.1004]
_cell_length_b [6.5869]
_cell_length_c [12.5133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [KAuCl4]
_chemical_formula_sum '[K4 Au4 Cl16]'
_cell_volume [745.1714]
_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 0.2291 0.3015 0.1867 1
K K1 2 0.7992 0.1999 0.8192 1
Au Au2 2 0.0127 0.2474 0.5015 1
Au Au3 2 0.5119 0.2490 0.5064 1
Cl Cl4 2 0.1039 0.1972 0.6808 1
Cl Cl5 2 0.1326 0.0451 0.9544 1
Cl Cl6 2 0.3484 0.4996 0.4366 1
Cl Cl7 2 0.5072 0.1014 0.3375 1
Cl Cl8 2 0.5172 0.3971 0.6752 1
Cl Cl9 2 0.6746 0.0023 0.0761 1
Cl Cl10 2 0.8923 0.4609 0.0488 1
Cl Cl11 2 0.9217 0.2977 0.3221 1
] | 1.426 | 0.0 | 0.3833 | 0.0 |
MP | SrHfN2 | data_[Sr2Hf2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0432]
_cell_length_b [4.0432]
_cell_length_c [8.2915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SrHfN2]
_chemical_formula_sum '[Sr2 Hf2 N4]'
_cell_volume [135.5434]
_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 0.1417 1
Hf Hf1 2 0.0000 0.5000 0.5926 1
N N2 2 0.0000 0.0000 0.5000 1
N N3 2 0.0000 0.5000 0.8347 1
] | 1.546 | 0.0 | 0.3999 | 0.0 |
MP | CaCd(NO3)4 | data_[Ca3Cd3N12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [7.5977]
_cell_length_b [7.5977]
_cell_length_c [18.2835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [CaCd(NO3)4]
_chemical_formula_sum '[Ca3 Cd3 N12 O36]'
_cell_volume [914.0226]
_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
[
Ca Ca0 3 0.0000 0.5109 0.8333 1
Cd Cd1 3 0.0000 0.0141 0.3333 1
N N2 6 0.0527 0.3066 0.5591 1
N N3 6 0.0986 0.7848 0.1058 1
O O4 6 0.0391 0.2737 0.7461 1
O O5 6 0.0802 0.7845 0.5858 1
O O6 6 0.0821 0.8026 0.9158 1
O O7 6 0.1166 0.3161 0.0818 1
O O8 6 0.1510 0.7056 0.1550 1
O O9 6 0.1955 0.4877 0.4463 1
] | 0.97 | 0.414 | 0.3094 | 0.2608 |
MP | Li2ThN2 | data_[Li2Th1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Th 1.3000 1.8000 1.0800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6992]
_cell_length_b [3.6992]
_cell_length_c [5.5445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li2ThN2]
_chemical_formula_sum '[Li2 Th1 N2]'
_cell_volume [65.7054]
_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 0.3333 0.6667 0.4036 1
Th Th1 1 0.0000 0.0000 0.0000 1
N N2 2 0.3333 0.6667 0.7729 1
] | 2.224 | 0.0 | 0.4789 | 0.0 |
MP | Ba3DyUFeO9 | data_[Ba6Dy2U2Fe2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Dy 1.2200 1.7500 1.1310
U 1.3800 1.7500 0.9913
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.9984]
_cell_length_b [5.9984]
_cell_length_c [17.3182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ba3DyUFeO9]
_chemical_formula_sum '[Ba6 Dy2 U2 Fe2 O18]'
_cell_volume [539.6326]
_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 1 0.0000 0.0000 0.6970 1
Ba Ba1 1 0.3333 0.6667 0.0551 1
Ba Ba2 1 0.3333 0.6667 0.5527 1
Ba Ba3 1 0.3333 0.6667 0.8187 1
Ba Ba4 1 0.6667 0.3333 0.1837 1
Ba Ba5 1 0.6667 0.3333 0.9480 1
Dy Dy6 1 0.0000 0.0000 0.3404 1
Dy Dy7 1 0.6667 0.3333 0.3846 1
U U8 1 0.0000 0.0000 0.0011 1
U U9 1 0.6667 0.3333 0.6387 1
Fe Fe10 1 0.0000 0.0000 0.5029 1
Fe Fe11 1 0.3333 0.6667 0.3527 1
O O12 3 0.1544 0.3088 0.4263 1
O O13 3 0.1652 0.3303 0.9325 1
O O14 3 0.3217 0.1608 0.5701 1
O O15 3 0.3307 0.1653 0.0690 1
O O16 3 0.5044 0.0088 0.3041 1
O O17 3 0.5058 0.0116 0.7061 1
] | 1.477 | 0.172 | 0.3905 | 0.1397 |
MP | K2BaNi(NO2)6 | data_[K4Ba2Ni2N12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.5419]
_cell_length_b [10.9428]
_cell_length_c [8.0943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.0717]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [K2BaNi(NO2)6]
_chemical_formula_sum '[K4 Ba2 Ni2 N12 O24]'
_cell_volume [734.5014]
_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 0.4981 0.2570 0.4966 1
Ba Ba1 2 0.0141 0.5000 0.0086 1
Ni Ni2 2 0.4086 0.5000 0.8991 1
N N3 4 0.4832 0.3471 0.9779 1
N N4 2 0.2264 0.0000 0.4734 1
N N5 2 0.2339 0.0000 0.9738 1
N N6 2 0.2758 0.5000 0.5734 1
N N7 2 0.2851 0.5000 0.9882 1
O O8 4 0.2280 0.4008 0.4595 1
O O9 4 0.2310 0.4008 0.9967 1
O O10 4 0.2939 0.1008 0.5030 1
O O11 4 0.3056 0.1009 0.0754 1
O O12 4 0.4468 0.2466 0.8909 1
O O13 2 0.0968 0.0000 0.4279 1
O O14 2 0.0976 0.0000 0.7694 1
] | 0.296 | 0.322 | 0.1434 | 0.2194 |
MP | Li2VFeP2(O4F)2 | data_[Li4V2Fe2P4O16F4]
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
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 [P1]
_cell_length_a [6.9644]
_cell_length_b [7.5696]
_cell_length_c [7.7901]
_cell_angle_alpha [117.2812]
_cell_angle_beta [91.1887]
_cell_angle_gamma [90.4944]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2VFeP2(O4F)2]
_chemical_formula_sum '[Li4 V2 Fe2 P4 O16 F4]'
_cell_volume [364.8414]
_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 1 0.1527 0.5789 0.7671 1
Li Li1 1 0.3482 0.9207 0.7327 1
Li Li2 1 0.6512 0.0790 0.2673 1
Li Li3 1 0.8480 0.4215 0.2330 1
V V4 1 0.0000 0.0004 0.9998 1
V V5 1 0.7499 0.2500 0.7502 1
Fe Fe6 1 0.2499 0.7500 0.2494 1
Fe Fe7 1 0.5002 0.4992 0.5003 1
P P8 1 0.1008 0.2220 0.4596 1
P P9 1 0.3994 0.2782 0.0403 1
P P10 1 0.6003 0.7223 0.9602 1
P P11 1 0.8994 0.7774 0.5399 1
O O12 1 0.0045 0.6879 0.3451 1
O O13 1 0.0469 0.8247 0.7116 1
O O14 1 0.2138 0.0365 0.4264 1
O O15 1 0.2357 0.3971 0.4824 1
O O16 1 0.2653 0.1031 0.0168 1
O O17 1 0.2864 0.4636 0.0734 1
O O18 1 0.4526 0.6749 0.7884 1
O O19 1 0.4963 0.8127 0.1558 1
O O20 1 0.5031 0.1885 0.8443 1
O O21 1 0.5471 0.3249 0.2118 1
O O22 1 0.7140 0.5375 0.9278 1
O O23 1 0.7352 0.8961 0.9819 1
O O24 1 0.7635 0.6038 0.5190 1
O O25 1 0.7858 0.9623 0.5721 1
O O26 1 0.9532 0.1754 0.2882 1
O O27 1 0.9965 0.3110 0.6549 1
F F28 1 0.1033 0.7668 0.0310 1
F F29 1 0.3973 0.7324 0.4694 1
F F30 1 0.6024 0.2682 0.5301 1
F F31 1 0.8970 0.2331 0.9699 1
] | 1.61 | 0.075 | 0.4084 | 0.0745 |
MP | MgTi3H8 | data_[Mg1Ti3H8]
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
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.4605]
_cell_length_b [4.4605]
_cell_length_c [4.4605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [MgTi3H8]
_chemical_formula_sum '[Mg1 Ti3 H8]'
_cell_volume [88.7449]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Ti Ti1 3 0.0000 0.5000 0.5000 1
H H2 8 0.2541 0.2541 0.2541 1
] | 0.16 | 0.023 | 0.0918 | 0.0295 |
MP | Sb3Au3F22 | data_[Sb12Au12F88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [10.4459]
_cell_length_b [10.9694]
_cell_length_c [15.8343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Sb3Au3F22]
_chemical_formula_sum '[Sb12 Au12 F88]'
_cell_volume [1809.1980]
_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
[
Sb Sb0 2 0.3505 0.3771 0.9440 1
Sb Sb1 2 0.3569 0.1307 0.4351 1
Sb Sb2 2 0.6356 0.1254 0.7353 1
Sb Sb3 2 0.6367 0.3678 0.2299 1
Sb Sb4 2 0.8982 0.1249 0.0312 1
Sb Sb5 2 0.9002 0.3757 0.5291 1
Au Au6 2 0.1303 0.3683 0.2353 1
Au Au7 2 0.1374 0.1306 0.7363 1
Au Au8 2 0.3101 0.1251 0.1006 1
Au Au9 2 0.3707 0.3753 0.6887 1
Au Au10 2 0.9462 0.3826 0.8659 1
Au Au11 2 0.9496 0.1166 0.3664 1
F F12 2 0.0065 0.4594 0.3107 1
F F13 2 0.0114 0.0403 0.8102 1
F F14 2 0.0489 0.2102 0.2783 1
F F15 2 0.0540 0.2875 0.7835 1
F F16 2 0.0662 0.4214 0.4991 1
F F17 2 0.0680 0.0808 0.0052 1
F F18 2 0.1809 0.3237 0.9646 1
F F19 2 0.1834 0.1652 0.4602 1
F F20 2 0.2032 0.4684 0.6874 1
F F21 2 0.2106 0.0312 0.1851 1
F F22 2 0.2504 0.2820 0.1528 1
F F23 2 0.2606 0.2270 0.6593 1
F F24 2 0.2865 0.4897 0.3758 1
F F25 2 0.2938 0.0191 0.8861 1
F F26 2 0.3349 0.2175 0.3310 1
F F27 2 0.3394 0.2735 0.8456 1
F F28 2 0.3579 0.4674 0.0467 1
F F29 2 0.3713 0.0364 0.5497 1
F F30 2 0.4091 0.2260 0.0133 1
F F31 2 0.4111 0.2664 0.5032 1
F F32 2 0.4638 0.4680 0.2280 1
F F33 2 0.4705 0.0503 0.7301 1
F F34 2 0.5247 0.4080 0.9294 1
F F35 2 0.5278 0.0820 0.4231 1
F F36 2 0.5298 0.2352 0.1902 1
F F37 2 0.5398 0.2823 0.6845 1
F F38 2 0.6012 0.3307 0.3425 1
F F39 2 0.6076 0.1900 0.8432 1
F F40 2 0.6443 0.4216 0.1168 1
F F41 2 0.6502 0.0838 0.6204 1
F F42 2 0.7204 0.4861 0.7699 1
F F43 2 0.7234 0.1594 0.0394 1
F F44 2 0.7258 0.0142 0.2797 1
F F45 2 0.7258 0.3406 0.5384 1
F F46 2 0.7861 0.2238 0.7335 1
F F47 2 0.7907 0.2752 0.2332 1
F F48 2 0.8400 0.4817 0.9552 1
F F49 2 0.8450 0.0195 0.4589 1
F F50 2 0.8827 0.2826 0.4184 1
F F51 2 0.8846 0.2142 0.9197 1
F F52 2 0.9155 0.0303 0.1313 1
F F53 2 0.9168 0.4731 0.6281 1
F F54 2 0.9602 0.2716 0.0833 1
F F55 2 0.9632 0.2305 0.5827 1
] | 0.08 | 0.0 | 0.0543 | 0.0 |
MP | K2NaYF6 | data_[K8Na4Y4F24]
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
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.9166]
_cell_length_b [8.9166]
_cell_length_c [8.9166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2NaYF6]
_chemical_formula_sum '[K8 Na4 Y4 F24]'
_cell_volume [708.9143]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Y Y2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2444 1
] | 6.239 | 0.032 | 0.729 | 0.0383 |
MP | Dy2TeO6 | data_[Dy4Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.9991]
_cell_length_b [4.9991]
_cell_length_c [10.1040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Dy2TeO6]
_chemical_formula_sum '[Dy4 Te2 O12]'
_cell_volume [252.5139]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0000 0.0000 0.1654 1
Te Te1 2 0.0000 0.0000 0.5000 1
O O2 8 0.1830 0.8170 0.3543 1
O O3 4 0.2222 0.7778 0.0000 1
] | 2.677 | 0.068 | 0.5214 | 0.069 |
MP | Er2TiO5 | data_[Er32Ti16O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.8799]
_cell_length_b [7.2436]
_cell_length_c [17.6889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5284]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Er2TiO5]
_chemical_formula_sum '[Er32 Ti16 O80]'
_cell_volume [1650.2540]
_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
[
Er Er0 4 0.0636 0.2539 0.8220 1
Er Er1 4 0.2397 0.2595 0.5054 1
Er Er2 4 0.4174 0.2442 0.1666 1
Er Er3 2 0.0033 0.5000 0.5060 1
Er Er4 2 0.0175 0.0000 0.9910 1
Er Er5 2 0.1511 0.5000 0.6724 1
Er Er6 2 0.1581 0.5000 0.1784 1
Er Er7 2 0.1734 0.0000 0.1516 1
Er Er8 2 0.3142 0.0000 0.3264 1
Er Er9 2 0.3182 0.5000 0.3410 1
Er Er10 2 0.3275 0.5000 0.8452 1
Er Er11 2 0.4839 0.5000 0.5144 1
Er Er12 2 0.4845 0.0000 0.9978 1
Ti Ti13 4 0.0801 0.2471 0.3338 1
Ti Ti14 4 0.2376 0.2622 0.9995 1
Ti Ti15 4 0.4058 0.2462 0.6631 1
Ti Ti16 2 0.1627 0.0000 0.6727 1
Ti Ti17 2 0.3338 0.0000 0.8371 1
O O18 4 0.0612 0.2480 0.4431 1
O O19 4 0.0716 0.2032 0.6937 1
O O20 4 0.0828 0.2185 0.2096 1
O O21 4 0.1052 0.2872 0.9563 1
O O22 4 0.2337 0.2855 0.1039 1
O O23 4 0.2482 0.2343 0.3816 1
O O24 4 0.2614 0.2307 0.6531 1
O O25 4 0.3081 0.1831 0.9071 1
O O26 4 0.3931 0.2514 0.7726 1
O O27 4 0.4041 0.2168 0.5469 1
O O28 4 0.4277 0.2777 0.0425 1
O O29 4 0.4391 0.2264 0.3174 1
O O30 2 0.0063 0.5000 0.1219 1
O O31 2 0.1185 0.0000 0.3238 1
O O32 2 0.1378 0.5000 0.3097 1
O O33 2 0.1563 0.0000 0.5591 1
O O34 2 0.1570 0.5000 0.5503 1
O O35 2 0.1717 0.5000 0.7945 1
O O36 2 0.1901 0.0000 0.0241 1
O O37 2 0.2007 0.0000 0.7826 1
O O38 2 0.2809 0.5000 0.9659 1
O O39 2 0.3212 0.0000 0.2051 1
O O40 2 0.3326 0.5000 0.4646 1
O O41 2 0.3390 0.5000 0.2156 1
O O42 2 0.4165 0.5000 0.6370 1
O O43 2 0.4738 0.0000 0.6577 1
O O44 2 0.4813 0.0000 0.8627 1
O O45 2 0.4969 0.5000 0.8716 1
] | 2.235 | 0.117 | 0.48 | 0.1046 |
MP | CdFeRh2 | data_[Cd2Fe2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Fe 1.8300 1.4000 0.8525
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.7586]
_cell_length_b [10.9987]
_cell_length_c [15.5254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CdFeRh2]
_chemical_formula_sum '[Cd2 Fe2 Rh4]'
_cell_volume [1666.3692]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.5000 0.5000 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
Rh Rh2 4 0.2200 0.0000 0.0000 1
] | 0.254 | 2.517 | 0.1286 | 0.7315 |
MP | Cs2K2Cd3O5 | data_[Cs4K4Cd6O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7117]
_cell_length_b [9.4389]
_cell_length_c [9.6084]
_cell_angle_alpha [65.6495]
_cell_angle_beta [73.9057]
_cell_angle_gamma [71.5735]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2K2Cd3O5]
_chemical_formula_sum '[Cs4 K4 Cd6 O10]'
_cell_volume [518.4626]
_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 0.0491 0.5751 0.6490 1
Cs Cs1 2 0.3893 0.7120 0.2455 1
K K2 2 0.0568 0.9518 0.6944 1
K K3 2 0.2413 0.5714 0.9771 1
Cd Cd4 2 0.1263 0.1404 0.9084 1
Cd Cd5 2 0.4012 0.1811 0.4969 1
Cd Cd6 2 0.4325 0.1702 0.1708 1
O O7 2 0.1103 0.2529 0.6544 1
O O8 2 0.1824 0.2823 0.0194 1
O O9 2 0.2324 0.8781 0.9604 1
O O10 2 0.3198 0.9985 0.4049 1
O O11 2 0.4357 0.3643 0.2583 1
] | 1.244 | 0.0 | 0.3561 | 0.0 |
MP | Li3V4(OF3)3 | data_[Li12V16O12F36]
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 [10.3215]
_cell_length_b [10.3265]
_cell_length_c [11.0117]
_cell_angle_alpha [116.6115]
_cell_angle_beta [92.8486]
_cell_angle_gamma [117.9535]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3V4(OF3)3]
_chemical_formula_sum '[Li12 V16 O12 F36]'
_cell_volume [875.3797]
_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 0.1038 0.2164 0.8451 1
Li Li1 1 0.1270 0.7703 0.9240 1
Li Li2 1 0.1270 0.2754 0.4296 1
Li Li3 1 0.1277 0.7615 0.4116 1
Li Li4 1 0.4097 0.8068 0.1813 1
Li Li5 1 0.4104 0.8064 0.6798 1
Li Li6 1 0.6243 0.7719 0.4304 1
Li Li7 1 0.6280 0.2712 0.4228 1
Li Li8 1 0.6293 0.7749 0.9332 1
Li Li9 1 0.6300 0.2729 0.9239 1
Li Li10 1 0.9105 0.3081 0.1828 1
Li Li11 1 0.9108 0.3119 0.6831 1
V V12 1 0.0012 0.5039 0.5048 1
V V13 1 0.0019 0.5023 0.0059 1
V V14 1 0.2532 0.4976 0.2455 1
V V15 1 0.2548 0.5027 0.7496 1
V V16 1 0.2603 0.0095 0.2607 1
V V17 1 0.2624 0.0076 0.7600 1
V V18 1 0.4965 0.5047 0.9935 1
V V19 1 0.4966 0.5036 0.4926 1
V V20 1 0.5015 0.0040 0.5043 1
V V21 1 0.5018 0.0039 0.0054 1
V V22 1 0.7525 0.9992 0.7497 1
V V23 1 0.7544 0.0013 0.2491 1
V V24 1 0.7598 0.5092 0.2606 1
V V25 1 0.7609 0.5102 0.7618 1
V V26 1 0.9969 0.0029 0.4910 1
V V27 1 0.9999 0.0076 0.9934 1
O O28 1 0.0725 0.4493 0.1271 1
O O29 1 0.0727 0.4402 0.6177 1
O O30 1 0.4192 0.5491 0.3698 1
O O31 1 0.4205 0.5509 0.8721 1
O O32 1 0.4328 0.0470 0.3782 1
O O33 1 0.4341 0.0461 0.8780 1
O O34 1 0.5725 0.9405 0.1188 1
O O35 1 0.5729 0.9409 0.6178 1
O O36 1 0.9212 0.0505 0.3702 1
O O37 1 0.9214 0.0503 0.8707 1
O O38 1 0.9314 0.5478 0.3794 1
O O39 1 0.9324 0.5448 0.8781 1
F F40 1 0.0713 0.9378 0.1151 1
F F41 1 0.0719 0.9514 0.6281 1
F F42 1 0.1112 0.4167 0.3626 1
F F43 1 0.1124 0.4156 0.8623 1
F F44 1 0.1178 0.9195 0.3706 1
F F45 1 0.1199 0.9233 0.8714 1
F F46 1 0.1866 0.2504 0.6169 1
F F47 1 0.1883 0.2496 0.1189 1
F F48 1 0.1978 0.7515 0.6149 1
F F49 1 0.1978 0.7520 0.1148 1
F F50 1 0.2994 0.2522 0.3861 1
F F51 1 0.3027 0.7513 0.8767 1
F F52 1 0.3031 0.2515 0.8824 1
F F53 1 0.3060 0.7511 0.3759 1
F F54 1 0.3735 0.0579 0.6237 1
F F55 1 0.3757 0.0608 0.1257 1
F F56 1 0.3785 0.5806 0.6293 1
F F57 1 0.3817 0.5835 0.1316 1
F F58 1 0.5712 0.4383 0.1161 1
F F59 1 0.5725 0.4393 0.6167 1
F F60 1 0.6118 0.9148 0.8629 1
F F61 1 0.6146 0.9186 0.3641 1
F F62 1 0.6176 0.4223 0.8710 1
F F63 1 0.6177 0.4212 0.3698 1
F F64 1 0.6875 0.7511 0.6101 1
F F65 1 0.6880 0.7516 0.1107 1
F F66 1 0.6975 0.2520 0.6160 1
F F67 1 0.6979 0.2518 0.1165 1
F F68 1 0.8003 0.7534 0.3841 1
F F69 1 0.8027 0.2505 0.3762 1
F F70 1 0.8029 0.2496 0.8779 1
F F71 1 0.8029 0.7553 0.8849 1
F F72 1 0.8726 0.5589 0.1243 1
F F73 1 0.8756 0.5604 0.6264 1
F F74 1 0.8780 0.0797 0.1282 1
F F75 1 0.8854 0.0854 0.6352 1
] | 0.896 | 0.111 | 0.2953 | 0.1005 |
MP | P7H54Ir2C18ClF6 | data_[P14H108Ir4C36Cl2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.9620]
_cell_length_b [14.9801]
_cell_length_c [15.4247]
_cell_angle_alpha [82.8121]
_cell_angle_beta [89.8657]
_cell_angle_gamma [70.6079]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P7H54Ir2C18ClF6]
_chemical_formula_sum '[P14 H108 Ir4 C36 Cl2 F12]'
_cell_volume [2152.2982]
_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
[
P P0 2 0.0659 0.7056 0.5156 1
P P1 2 0.0769 0.7000 0.0274 1
P P2 2 0.0953 0.0989 0.6316 1
P P3 2 0.2980 0.8212 0.0653 1
P P4 2 0.3129 0.5201 0.1581 1
P P5 2 0.3654 0.7466 0.4485 1
P P6 2 0.3686 0.1463 0.2447 1
H H7 2 0.0099 0.5654 0.1013 1
H H8 2 0.0150 0.6645 0.6675 1
H H9 2 0.0162 0.0090 0.2847 1
H H10 2 0.0187 0.1347 0.0444 1
H H11 2 0.0265 0.3131 0.1122 1
H H12 2 0.0441 0.2095 0.3627 1
H H13 2 0.0448 0.1440 0.9291 1
H H14 2 0.0799 0.3243 0.8601 1
H H15 2 0.0820 0.3432 0.5789 1
H H16 2 0.0885 0.9378 0.6299 1
H H17 2 0.0981 0.9625 0.0852 1
H H18 2 0.1110 0.3761 0.4661 1
H H19 2 0.1144 0.4987 0.2423 1
Ir Ir20 2 0.1280 0.7926 0.4086 1
H H21 2 0.1335 0.7152 0.8748 1
H H22 2 0.1363 0.3477 0.9627 1
H H23 2 0.1412 0.7268 0.6592 1
H H24 2 0.1451 0.5957 0.9133 1
H H25 2 0.1483 0.1279 0.7763 1
H H26 2 0.1535 0.5352 0.5745 1
H H27 2 0.1560 0.1763 0.0021 1
H H28 2 0.1662 0.0314 0.4980 1
H H29 2 0.1680 0.9008 0.9283 1
H H30 2 0.1743 0.9472 0.7281 1
H H31 2 0.1891 0.9010 0.1856 1
H H32 2 0.1902 0.4667 0.0482 1
H H33 2 0.1908 0.2559 0.5165 1
H H34 2 0.1954 0.5568 0.4622 1
H H35 2 0.2253 0.1894 0.6959 1
H H36 2 0.2520 0.1156 0.5107 1
H H37 2 0.2550 0.5033 0.3099 1
Ir Ir38 2 0.2564 0.6820 0.1171 1
H H39 2 0.2623 0.9772 0.1168 1
H H40 2 0.2708 0.3952 0.2650 1
H H41 2 0.2978 0.5777 0.5469 1
H H42 2 0.3099 0.0635 0.7280 1
H H43 2 0.3167 0.0006 0.5737 1
H H44 2 0.3258 0.8060 0.9106 1
H H45 2 0.3353 0.3696 0.1013 1
H H46 2 0.3375 0.9172 0.9322 1
H H47 2 0.3674 0.4569 0.0204 1
H H48 2 0.3744 0.7913 0.5935 1
H H49 2 0.3965 0.6681 0.5993 1
H H50 2 0.4022 0.3660 0.5855 1
H H51 2 0.4028 0.9014 0.4382 1
H H52 2 0.4051 0.8631 0.3336 1
H H53 2 0.4287 0.5271 0.8591 1
H H54 2 0.4430 0.2435 0.9470 1
H H55 2 0.4442 0.1901 0.5918 1
H H56 2 0.4578 0.2909 0.4288 1
H H57 2 0.4587 0.6540 0.3326 1
H H58 2 0.4646 0.5776 0.4313 1
H H59 2 0.4732 0.5101 0.7486 1
H H60 2 0.4776 0.6156 0.7900 1
H H61 2 0.4895 0.2176 0.8384 1
H H62 2 0.4989 0.8773 0.0764 1
C C63 2 0.0421 0.7237 0.6308 1
C C64 2 0.0438 0.3582 0.9191 1
C C65 2 0.0476 0.1766 0.9887 1
C C66 2 0.0822 0.6709 0.9151 1
C C67 2 0.0831 0.9830 0.6814 1
C C68 2 0.0959 0.3196 0.5137 1
C C69 2 0.1904 0.5818 0.5265 1
C C70 2 0.2037 0.9268 0.1175 1
C C71 2 0.2070 0.1215 0.7157 1
C C72 2 0.2204 0.0579 0.5457 1
C C73 2 0.2307 0.4736 0.2527 1
C C74 2 0.2810 0.8659 0.9482 1
C C75 2 0.3001 0.4456 0.0745 1
C C76 2 0.4265 0.7263 0.5636 1
C C77 2 0.4387 0.8392 0.4028 1
C C78 2 0.4846 0.8074 0.0916 1
C C79 2 0.4852 0.6425 0.4031 1
C C80 2 0.4979 0.5385 0.8066 1
Cl Cl81 2 0.1999 0.7400 0.2633 1
F F82 2 0.2336 0.1070 0.2558 1
F F83 2 0.2865 0.2207 0.1581 1
F F84 2 0.2931 0.2285 0.3078 1
F F85 2 0.4441 0.0648 0.1815 1
F F86 2 0.4507 0.0727 0.3310 1
F F87 2 0.4969 0.8132 0.7667 1
] | 1.031 | 0.078 | 0.3205 | 0.0768 |
MP | Li2Ti3FeO8 | data_[Li4Ti6Fe2O16]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.9551]
_cell_length_b [5.9551]
_cell_length_c [9.8705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li2Ti3FeO8]
_chemical_formula_sum '[Li4 Ti6 Fe2 O16]'
_cell_volume [303.1474]
_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 0.4990 1
Li Li1 2 0.3333 0.6667 0.3903 1
Ti Ti2 6 0.1679 0.3358 0.7148 1
Fe Fe3 2 0.3333 0.6667 0.9927 1
O O4 6 0.0377 0.5188 0.8277 1
O O5 6 0.1546 0.3093 0.1088 1
O O6 2 0.0000 0.0000 0.3157 1
O O7 2 0.3333 0.6667 0.6058 1
] | 1.368 | 0.03 | 0.3749 | 0.0364 |
MP | InOF | data_[In16O16F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [7.1703]
_cell_length_b [8.5160]
_cell_length_c [10.3667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [InOF]
_chemical_formula_sum '[In16 O16 F16]'
_cell_volume [633.0116]
_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
[
In In0 16 0.0000 0.2006 0.0000 1
O O1 16 0.0000 0.0000 0.1364 1
F F2 16 0.1250 0.1250 0.6250 1
] | 1.331 | 0.0 | 0.3694 | 0.0 |
MP | Ba2U2O7 | data_[Ba8U8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [8.2112]
_cell_length_b [11.4126]
_cell_length_c [8.2862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Ba2U2O7]
_chemical_formula_sum '[Ba8 U8 O28]'
_cell_volume [776.5023]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
Ba Ba1 4 0.2500 0.2500 0.7500 1
U U2 4 0.0000 0.0000 0.5000 1
U U3 4 0.2500 0.2500 0.2500 1
O O4 16 0.2042 0.6187 0.5690 1
O O5 8 0.0000 0.0939 0.7140 1
O O6 4 0.0000 0.2500 0.1629 1
] | 0.505 | 0.0 | 0.2064 | 0.0 |
MP | CrO3 | data_[Cr8O24]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1792]
_cell_length_b [9.2288]
_cell_length_c [5.8576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8181]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CrO3]
_chemical_formula_sum '[Cr8 O24]'
_cell_volume [514.3486]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 8 0.2069 0.4105 0.2299 1
O O1 8 0.1269 0.0967 0.6672 1
O O2 8 0.1462 0.4968 0.4452 1
O O3 8 0.1464 0.2494 0.1870 1
] | 2.338 | 0.06 | 0.4902 | 0.0626 |
MP | Ca2Al2FeSi4BHO16 | data_[Ca4Al4Fe2Si8B2H2O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
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 [P-1]
_cell_length_a [7.1995]
_cell_length_b [9.0825]
_cell_length_c [9.3281]
_cell_angle_alpha [88.4775]
_cell_angle_beta [77.3581]
_cell_angle_gamma [81.7495]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2Al2FeSi4BHO16]
_chemical_formula_sum '[Ca4 Al4 Fe2 Si8 B2 H2 O32]'
_cell_volume [589.0118]
_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
[
Ca Ca0 2 0.1859 0.9191 0.0996 1
Ca Ca1 2 0.2517 0.3929 0.6529 1
Al Al2 2 0.0526 0.7458 0.8001 1
Al Al3 2 0.3515 0.5791 0.9358 1
Fe Fe4 2 0.2325 0.1091 0.4131 1
Si Si5 2 0.2080 0.7656 0.4507 1
Si Si6 2 0.2198 0.4765 0.2752 1
Si Si7 2 0.3040 0.0103 0.7443 1
Si Si8 2 0.3582 0.2313 0.9791 1
B B9 2 0.4620 0.7119 0.6348 1
H H10 2 0.0104 0.3749 0.9585 1
O O11 2 0.0212 0.4343 0.2452 1
O O12 2 0.0495 0.8104 0.6035 1
O O13 2 0.0968 0.6780 0.9931 1
O O14 2 0.1248 0.9337 0.8433 1
O O15 2 0.1341 0.6305 0.3717 1
O O16 2 0.2043 0.1780 0.1218 1
O O17 2 0.2261 0.9029 0.3387 1
O O18 2 0.2381 0.1381 0.6337 1
O O19 2 0.2778 0.3845 0.8985 1
O O20 2 0.3248 0.6467 0.7462 1
O O21 2 0.3297 0.3596 0.3818 1
O O22 2 0.3802 0.5032 0.1268 1
O O23 2 0.4001 0.0866 0.8647 1
O O24 2 0.4168 0.6905 0.4886 1
O O25 2 0.4356 0.7547 0.9837 1
O O26 2 0.4692 0.8748 0.6587 1
] | 1.785 | 0.003 | 0.4303 | 0.0058 |
MP | VSO5 | data_[V2S2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [6.3755]
_cell_length_b [6.3755]
_cell_length_c [4.1900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [VSO5]
_chemical_formula_sum '[V2 S2 O10]'
_cell_volume [170.3104]
_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 0.0000 0.5000 0.3844 1
S S1 2 0.0000 0.0000 0.5000 1
O O2 8 0.0165 0.8128 0.2903 1
O O3 2 0.0000 0.5000 0.7743 1
] | 1.91 | 0.028 | 0.445 | 0.0345 |
MP | CdPd2Au | data_[Cd2Pd4Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.3991]
_cell_length_b [11.1046]
_cell_length_c [15.6760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CdPd2Au]
_chemical_formula_sum '[Cd2 Pd4 Au2]'
_cell_volume [1810.2361]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
Pd Pd1 4 0.2461 0.5000 0.5000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 0.245 | 1.888 | 0.1253 | 0.6382 |
MP | Al2(MoO4)3 | data_[Al8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.7989]
_cell_length_b [9.1790]
_cell_length_c [9.2642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Al2(MoO4)3]
_chemical_formula_sum '[Al8 Mo12 O48]'
_cell_volume [1088.3746]
_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 8 0.1187 0.2501 0.9659 1
Mo Mo1 8 0.1448 0.1053 0.6165 1
Mo Mo2 4 0.0000 0.4737 0.2500 1
O O3 8 0.0216 0.1831 0.5686 1
O O4 8 0.0676 0.3618 0.1229 1
O O5 8 0.0935 0.4128 0.8403 1
O O6 8 0.1404 0.0878 0.0896 1
O O7 8 0.1675 0.1404 0.8044 1
O O8 8 0.2447 0.1842 0.5058 1
] | 3.713 | 0.0 | 0.5995 | 0.0 |
MP | SrNb2O6 | data_[Sr4Nb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8500]
_cell_length_b [5.6579]
_cell_length_c [11.2201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3098]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrNb2O6]
_chemical_formula_sum '[Sr4 Nb8 O24]'
_cell_volume [498.3331]
_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 0.2499 0.0352 0.5398 1
Nb Nb1 4 0.0143 0.5239 0.6438 1
Nb Nb2 4 0.4740 0.0332 0.8577 1
O O3 4 0.0338 0.7209 0.4747 1
O O4 4 0.0488 0.6381 0.2126 1
O O5 4 0.2484 0.1421 0.8718 1
O O6 4 0.2508 0.0361 0.1460 1
O O7 4 0.4476 0.6438 0.2137 1
O O8 4 0.4663 0.7216 0.4747 1
] | 2.998 | 0.0 | 0.5481 | 0.0 |
MP | Li2BiS3 | data_[Li4Bi2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4895]
_cell_length_b [6.4689]
_cell_length_c [7.8104]
_cell_angle_alpha [92.2365]
_cell_angle_beta [100.4045]
_cell_angle_gamma [110.4253]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2BiS3]
_chemical_formula_sum '[Li4 Bi2 S6]'
_cell_volume [254.0710]
_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 0.1049 0.9376 0.6894 1
Li Li1 2 0.1421 0.7568 0.0511 1
Bi Bi2 2 0.4619 0.5267 0.7471 1
S S3 2 0.0346 0.4406 0.2490 1
S S4 2 0.3505 0.1956 0.9541 1
S S5 2 0.3737 0.0892 0.4714 1
] | 1.063 | 0.071 | 0.3261 | 0.0714 |
MP | Zr2Ti(PbO3)3 | data_[Zr4Ti2Pb6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.9012]
_cell_length_b [17.5199]
_cell_length_c [4.2270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3217]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zr2Ti(PbO3)3]
_chemical_formula_sum '[Zr4 Ti2 Pb6 O18]'
_cell_volume [436.9026]
_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
[
Zr Zr0 4 0.4762 0.1656 0.0247 1
Ti Ti1 2 0.4735 0.5000 0.0470 1
Pb Pb2 4 0.4358 0.3409 0.5834 1
Pb Pb3 2 0.4212 0.0000 0.5753 1
O O4 4 0.0188 0.3397 0.5071 1
O O5 4 0.2402 0.0782 0.9748 1
O O6 4 0.2592 0.2555 0.9820 1
O O7 4 0.2656 0.4185 0.9829 1
O O8 2 0.0032 0.0000 0.4782 1
] | 2.969 | 0.026 | 0.5458 | 0.0325 |
MP | Ba(SmTe2)2 | data_[Ba4Sm8Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sm 1.1700 1.8500 1.2290
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.9304]
_cell_length_b [4.5613]
_cell_length_c [16.5577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(SmTe2)2]
_chemical_formula_sum '[Ba4 Sm8 Te16]'
_cell_volume [1052.1002]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2396 0.2500 0.6682 1
Sm Sm1 4 0.0626 0.2500 0.8911 1
Sm Sm2 4 0.0804 0.2500 0.4030 1
Te Te3 4 0.0261 0.7500 0.2836 1
Te Te4 4 0.0896 0.2500 0.0783 1
Te Te5 4 0.1301 0.7500 0.5289 1
Te Te6 4 0.2058 0.7500 0.8334 1
] | 0.796 | 0.0 | 0.2751 | 0.0 |
MP | Cs2ZrAl2(MoO4)6 | data_[Cs2Zr1Al2Mo6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6372]
_cell_length_b [8.6423]
_cell_length_c [8.8223]
_cell_angle_alpha [99.1301]
_cell_angle_beta [98.9554]
_cell_angle_gamma [99.5619]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2ZrAl2(MoO4)6]
_chemical_formula_sum '[Cs2 Zr1 Al2 Mo6 O24]'
_cell_volume [629.8643]
_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 2 0.1726 0.1730 0.1779 1
Zr Zr1 1 0.5000 0.5000 0.0000 1
Al Al2 1 0.0000 0.5000 0.5000 1
Al Al3 1 0.5000 0.0000 0.5000 1
Mo Mo4 2 0.2096 0.2226 0.6603 1
Mo Mo5 2 0.2239 0.6805 0.2287 1
Mo Mo6 2 0.3193 0.7891 0.7615 1
O O7 2 0.0385 0.0970 0.6814 1
O O8 2 0.1050 0.7107 0.0621 1
O O9 2 0.1066 0.5733 0.3450 1
O O10 2 0.1297 0.6716 0.6556 1
O O11 2 0.1535 0.3648 0.5415 1
O O12 2 0.2848 0.9560 0.8793 1
O O13 2 0.3104 0.3300 0.8570 1
O O14 2 0.3390 0.1139 0.5625 1
O O15 2 0.3431 0.8710 0.3312 1
O O16 2 0.3560 0.5465 0.1670 1
O O17 2 0.4303 0.6754 0.8825 1
O O18 2 0.4481 0.8499 0.6298 1
] | 3.468 | 0.004 | 0.583 | 0.0073 |
MP | Li3Fe2(PO4)3 | data_[Li6Fe4P6O24]
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 [P1]
_cell_length_a [8.3907]
_cell_length_b [8.4132]
_cell_length_c [9.0501]
_cell_angle_alpha [117.6835]
_cell_angle_beta [90.0247]
_cell_angle_gamma [119.8795]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Fe2(PO4)3]
_chemical_formula_sum '[Li6 Fe4 P6 O24]'
_cell_volume [467.6348]
_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 1 0.0812 0.4196 0.1483 1
Li Li1 1 0.2672 0.1904 0.8645 1
Li Li2 1 0.3292 0.0643 0.1419 1
Li Li3 1 0.6713 0.9337 0.8645 1
Li Li4 1 0.7453 0.9376 0.3802 1
Li Li5 1 0.9224 0.5963 0.8632 1
Fe Fe6 1 0.1504 0.2942 0.4412 1
Fe Fe7 1 0.3573 0.7029 0.0468 1
Fe Fe8 1 0.6532 0.3064 0.9561 1
Fe Fe9 1 0.8573 0.7079 0.5611 1
P P10 1 0.0393 0.7891 0.2444 1
P P11 1 0.2528 0.7941 0.7532 1
P P12 1 0.4583 0.5048 0.2536 1
P P13 1 0.5378 0.4962 0.7490 1
P P14 1 0.7508 0.2084 0.2515 1
P P15 1 0.9602 0.2089 0.7578 1
O O16 1 0.1269 0.8727 0.7315 1
O O17 1 0.1334 0.0112 0.2608 1
O O18 1 0.1576 0.3661 0.9077 1
O O19 1 0.1735 0.7071 0.1958 1
O O20 1 0.1982 0.5841 0.5864 1
O O21 1 0.2105 0.7553 0.9083 1
O O22 1 0.2525 0.3944 0.2709 1
O O23 1 0.3850 0.3700 0.5746 1
O O24 1 0.4616 0.3115 0.1016 1
O O25 1 0.4692 0.9767 0.8099 1
O O26 1 0.4926 0.6699 0.2031 1
O O27 1 0.5043 0.3395 0.8094 1
O O28 1 0.5230 0.6846 0.8900 1
O O29 1 0.5333 0.0292 0.1958 1
O O30 1 0.6170 0.6349 0.4243 1
O O31 1 0.7435 0.6037 0.7312 1
O O32 1 0.7955 0.2425 0.0949 1
O O33 1 0.8000 0.4186 0.4137 1
O O34 1 0.8330 0.2981 0.8085 1
O O35 1 0.8469 0.6249 0.0892 1
O O36 1 0.8645 0.9870 0.7409 1
O O37 1 0.8714 0.1314 0.2867 1
O O38 1 0.9876 0.1825 0.5817 1
O O39 1 0.9976 0.8072 0.4137 1
] | 2.45 | 0.011 | 0.5009 | 0.0164 |
MP | Sm2MgSe4 | data_[Sm8Mg4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6265]
_cell_length_b [8.8491]
_cell_length_c [13.9210]
_cell_angle_alpha [80.5979]
_cell_angle_beta [84.4318]
_cell_angle_gamma [89.9546]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sm2MgSe4]
_chemical_formula_sum '[Sm8 Mg4 Se16]'
_cell_volume [922.4035]
_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 2 0.1352 0.6996 0.6970 1
Sm Sm1 2 0.2412 0.8720 0.0008 1
Sm Sm2 2 0.3669 0.0427 0.3053 1
Sm Sm3 2 0.3685 0.5563 0.3014 1
Mg Mg4 2 0.1335 0.1998 0.7025 1
Mg Mg5 2 0.2491 0.3780 0.9956 1
Se Se6 2 0.0902 0.6415 0.8991 1
Se Se7 2 0.1105 0.1586 0.8908 1
Se Se8 2 0.1647 0.7804 0.3746 1
Se Se9 2 0.1908 0.2809 0.3793 1
Se Se10 2 0.3014 0.9829 0.6266 1
Se Se11 2 0.3036 0.4541 0.6263 1
Se Se12 2 0.3913 0.1078 0.1028 1
Se Se13 2 0.4074 0.5902 0.0998 1
] | 2.158 | 0.216 | 0.4721 | 0.165 |
MP | Li3CrF6 | data_[Li6Cr2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [4.8509]
_cell_length_b [4.8509]
_cell_length_c [8.9093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [Li3CrF6]
_chemical_formula_sum '[Li6 Cr2 F12]'
_cell_volume [209.6459]
_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 0.0000 0.5000 0.5992 1
Li Li1 2 0.0000 0.0000 0.5000 1
Cr Cr2 2 0.0000 0.5000 0.2500 1
F F3 8 0.1826 0.2986 0.4120 1
F F4 4 0.2142 0.2858 0.7500 1
] | 3.948 | 0.038 | 0.6145 | 0.0438 |
MP | Li2V(CO3)2 | data_[Li4V2C4O12]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3380]
_cell_length_b [6.4135]
_cell_length_c [8.6714]
_cell_angle_alpha [84.1526]
_cell_angle_beta [73.9442]
_cell_angle_gamma [66.2893]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2V(CO3)2]
_chemical_formula_sum '[Li4 V2 C4 O12]'
_cell_volume [261.1911]
_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 1 0.2313 0.5125 0.8382 1
Li Li1 1 0.5198 0.9467 0.3313 1
Li Li2 1 0.5943 0.4368 0.1734 1
Li Li3 1 0.7965 0.0361 0.6539 1
V V4 1 0.1071 0.9900 0.9977 1
V V5 1 0.8660 0.5037 0.5021 1
C C6 1 0.0021 0.0949 0.2986 1
C C7 1 0.0441 0.5939 0.2008 1
C C8 1 0.3937 0.9064 0.6985 1
C C9 1 0.8270 0.3906 0.8024 1
O O10 1 0.0292 0.4440 0.7107 1
O O11 1 0.1458 0.6376 0.0537 1
O O12 1 0.1477 0.8916 0.7385 1
O O13 1 0.1928 0.5476 0.3051 1
O O14 1 0.2461 0.0403 0.1950 1
O O15 1 0.4724 0.9669 0.8095 1
O O16 1 0.5658 0.8610 0.5549 1
O O17 1 0.6314 0.3983 0.7355 1
O O18 1 0.7873 0.5969 0.2546 1
O O19 1 0.7932 0.0945 0.2471 1
O O20 1 0.8239 0.3296 0.9490 1
O O21 1 0.9708 0.1496 0.4443 1
] | 2.846 | 0.126 | 0.5358 | 0.1107 |
MP | K2AlB5O14 | data_[K8Al4B20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [9.6929]
_cell_length_b [10.1395]
_cell_length_c [12.9661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [K2AlB5O14]
_chemical_formula_sum '[K8 Al4 B20 O56]'
_cell_volume [1274.3186]
_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 0.2187 0.3119 0.1003 1
Al Al1 4 0.0000 0.3905 0.7500 1
B B2 8 0.0844 0.1808 0.8797 1
B B3 8 0.2361 0.4707 0.3225 1
B B4 4 0.1630 0.0000 0.0000 1
O O5 8 0.0032 0.2870 0.8607 1
O O6 8 0.0628 0.1235 0.3217 1
O O7 8 0.0764 0.1149 0.9720 1
O O8 8 0.1461 0.4942 0.7527 1
O O9 8 0.1801 0.1398 0.8045 1
O O10 8 0.2494 0.4589 0.5876 1
O O11 4 0.0000 0.1887 0.2500 1
O O12 4 0.0103 0.5000 0.0000 1
] | 0.296 | 0.506 | 0.1434 | 0.2981 |
MP | Sr3Fe2Cu2S2O5 | data_[Sr6Fe4Cu4S4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9652]
_cell_length_b [3.9652]
_cell_length_c [26.6583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr3Fe2Cu2S2O5]
_chemical_formula_sum '[Sr6 Fe4 Cu4 S4 O10]'
_cell_volume [419.1453]
_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 0.0000 0.0000 0.3577 1
Sr Sr1 2 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.0000 0.0000 0.0723 1
Cu Cu3 4 0.0000 0.5000 0.2500 1
S S4 4 0.0000 0.0000 0.1978 1
O O5 8 0.0000 0.5000 0.0828 1
O O6 2 0.0000 0.0000 0.0000 1
] | 0.146 | 0.028 | 0.0857 | 0.0345 |
MP | Y2CdAu | data_[Y4Cd2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.9041]
_cell_length_b [12.6886]
_cell_length_c [17.9054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2CdAu]
_chemical_formula_sum '[Y4 Cd2 Au2]'
_cell_volume [2704.5593]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2274 0.5000 0.5000 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 0.218 | 2.381 | 0.1152 | 0.7131 |
MP | Cs2TmCl5 | data_[Cs8Tm4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tm 1.2500 1.7500 1.0950
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7626]
_cell_length_b [7.5625]
_cell_length_c [15.4198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2TmCl5]
_chemical_formula_sum '[Cs8 Tm4 Cl20]'
_cell_volume [1138.4378]
_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 0.0247 0.7500 0.2119 1
Cs Cs1 4 0.1642 0.2500 0.4171 1
Tm Tm2 4 0.1748 0.2500 0.0637 1
Cl Cl3 8 0.1710 0.5005 0.6168 1
Cl Cl4 4 0.0000 0.0000 0.0000 1
Cl Cl5 4 0.0218 0.2500 0.1985 1
Cl Cl6 4 0.2154 0.7500 0.4094 1
] | 5.01 | 0.0 | 0.6736 | 0.0 |
MP | RbHo(WO4)2 | data_[Rb4Ho4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ho 1.2300 1.7500 1.0410
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8915]
_cell_length_b [10.6166]
_cell_length_c [7.4956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.0568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbHo(WO4)2]
_chemical_formula_sum '[Rb4 Ho4 W8 O32]'
_cell_volume [663.3913]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1995 0.7500 1
Ho Ho1 4 0.0000 0.2239 0.2500 1
W W2 8 0.1948 0.4947 0.2188 1
O O3 8 0.0195 0.3896 0.4652 1
O O4 8 0.1302 0.0853 0.1928 1
O O5 8 0.1879 0.4324 0.9408 1
O O6 8 0.2168 0.1568 0.6222 1
] | 3.407 | 0.0 | 0.5787 | 0.0 |
MP | CaNdAlO4 | data_[Ca2Nd2Al2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.7089]
_cell_length_b [3.7089]
_cell_length_c [12.2190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CaNdAlO4]
_chemical_formula_sum '[Ca2 Nd2 Al2 O8]'
_cell_volume [168.0856]
_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
[
Ca Ca0 2 0.0000 0.0000 0.6428 1
Nd Nd1 2 0.0000 0.0000 0.3577 1
Al Al2 2 0.0000 0.0000 0.0090 1
O O3 4 0.0000 0.5000 0.4967 1
O O4 2 0.0000 0.0000 0.1656 1
O O5 2 0.0000 0.0000 0.8314 1
] | 2.895 | 0.009 | 0.5398 | 0.014 |
MP | Na3V5H26O27 | data_[Na6V10H52O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
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 [9.7133]
_cell_length_b [11.8281]
_cell_length_c [12.0283]
_cell_angle_alpha [92.1974]
_cell_angle_beta [113.7268]
_cell_angle_gamma [100.0493]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3V5H26O27]
_chemical_formula_sum '[Na6 V10 H52 O54]'
_cell_volume [1236.6531]
_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 0.0100 0.9323 0.3699 1
Na Na1 2 0.2067 0.5184 0.9067 1
Na Na2 2 0.3180 0.7949 0.0406 1
V V3 2 0.2233 0.2415 0.3764 1
V V4 2 0.3293 0.4992 0.4975 1
V V5 2 0.3665 0.4308 0.2511 1
V V6 2 0.4508 0.7573 0.6187 1
V V7 2 0.4789 0.6887 0.3725 1
H H8 2 0.0113 0.3401 0.0987 1
H H9 2 0.0159 0.6712 0.2462 1
H H10 2 0.0290 0.6084 0.6698 1
H H11 2 0.0547 0.6407 0.0409 1
H H12 2 0.0573 0.8884 0.0385 1
H H13 2 0.0700 0.3053 0.5665 1
H H14 2 0.1032 0.7068 0.4644 1
H H15 2 0.1255 0.5924 0.2392 1
H H16 2 0.1360 0.8732 0.8012 1
H H17 2 0.1712 0.0627 0.0619 1
H H18 2 0.1848 0.9158 0.1745 1
H H19 2 0.1873 0.6037 0.6668 1
H H20 2 0.1967 0.1498 0.9019 1
H H21 2 0.1973 0.1969 0.1049 1
H H22 2 0.2183 0.7747 0.7963 1
H H23 2 0.2474 0.9614 0.6149 1
H H24 2 0.2480 0.0876 0.5749 1
H H25 2 0.2688 0.3008 0.8147 1
H H26 2 0.2916 0.0061 0.3501 1
H H27 2 0.2934 0.1170 0.8305 1
H H28 2 0.2939 0.8739 0.3749 1
H H29 2 0.3559 0.4059 0.7726 1
H H30 2 0.3983 0.9670 0.8741 1
H H31 2 0.4654 0.6741 0.8968 1
H H32 2 0.4793 0.3578 0.9676 1
H H33 2 0.4863 0.9879 0.1799 1
O O34 2 0.0102 0.7309 0.4090 1
O O35 2 0.0331 0.6212 0.1879 1
O O36 2 0.0627 0.1444 0.3305 1
O O37 2 0.0814 0.6485 0.9702 1
O O38 2 0.1391 0.6166 0.7228 1
O O39 2 0.1518 0.1394 0.0323 1
O O40 2 0.1684 0.9218 0.0874 1
O O41 2 0.1714 0.3831 0.4421 1
O O42 2 0.1803 0.0152 0.5763 1
O O43 2 0.1977 0.3213 0.2387 1
O O44 2 0.2039 0.1505 0.8217 1
O O45 2 0.2287 0.9267 0.3272 1
O O46 2 0.2341 0.8494 0.8442 1
O O47 2 0.2724 0.6142 0.5506 1
O O48 2 0.3047 0.5490 0.3406 1
O O49 2 0.3085 0.4725 0.1147 1
O O50 2 0.3202 0.3841 0.8363 1
O O51 2 0.3239 0.2257 0.5442 1
O O52 2 0.3522 0.1610 0.3427 1
O O53 2 0.3678 0.8512 0.6570 1
O O54 2 0.3945 0.7726 0.4510 1
O O55 2 0.4216 0.7321 0.2369 1
O O56 2 0.4344 0.6656 0.9649 1
O O57 2 0.4357 0.4492 0.6562 1
O O58 2 0.4531 0.3920 0.4496 1
O O59 2 0.4676 0.0386 0.8720 1
O O60 2 0.4793 0.3236 0.2436 1
] | 2.449 | 0.021 | 0.5008 | 0.0275 |
MP | Al4Fe2Si5O18 | data_[Al16Fe8Si20O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [9.9286]
_cell_length_b [17.4511]
_cell_length_c [9.4085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Al4Fe2Si5O18]
_chemical_formula_sum '[Al16 Fe8 Si20 O72]'
_cell_volume [1630.1708]
_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 8 0.1934 0.5494 0.5000 1
Al Al1 8 0.2500 0.2500 0.2496 1
Fe Fe2 8 0.0000 0.3372 0.2500 1
Si Si3 8 0.0798 0.1901 0.0000 1
Si Si4 8 0.2334 0.8653 0.0000 1
Si Si5 4 0.0000 0.5000 0.2500 1
O O6 16 0.0859 0.4394 0.1516 1
O O7 16 0.1050 0.2444 0.1417 1
O O8 16 0.1954 0.3266 0.3578 1
O O9 8 0.0761 0.1620 0.5000 1
O O10 8 0.1870 0.1213 0.0000 1
O O11 8 0.2481 0.0438 0.5000 1
] | 3.863 | 0.0 | 0.6092 | 0.0 |
MP | Ba4CaCu2CO9 | data_[Ba8Ca2Cu4C2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.3116]
_cell_length_b [8.1455]
_cell_length_c [8.4107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ba4CaCu2CO9]
_chemical_formula_sum '[Ba8 Ca2 Cu4 C2 O18]'
_cell_volume [569.4267]
_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 0.2322 0.2473 0.2538 1
Ca Ca1 2 0.0000 0.0000 0.9995 1
Cu Cu2 2 0.0000 0.0000 0.5018 1
Cu Cu3 2 0.5000 0.0000 0.9962 1
C C4 2 0.5000 0.0000 0.4975 1
O O5 4 0.0000 0.2260 0.5011 1
O O6 4 0.2811 0.0000 0.9993 1
O O7 4 0.3637 0.0000 0.5738 1
O O8 2 0.0000 0.0000 0.2780 1
O O9 2 0.0000 0.0000 0.7243 1
O O10 2 0.5000 0.0000 0.3425 1
] | 0.135 | 0.006 | 0.0808 | 0.0101 |
MP | Li2VF7 | data_[Li4V2F14]
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 [Imm2]
_cell_length_a [5.8876]
_cell_length_b [6.3197]
_cell_length_c [8.0804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Li2VF7]
_chemical_formula_sum '[Li4 V2 F14]'
_cell_volume [300.6486]
_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 0.0000 0.2416 0.3649 1
V V1 2 0.0000 0.5000 0.9928 1
F F2 8 0.2190 0.2966 0.0019 1
F F3 2 0.0000 0.0000 0.2584 1
F F4 2 0.0000 0.5000 0.2317 1
F F5 2 0.0000 0.5000 0.7767 1
] | 0.89 | 0.106 | 0.2941 | 0.0971 |
MP | Li10V5Cr3O16 | data_[Li20V10Cr6O32]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4816]
_cell_length_b [5.9898]
_cell_length_c [9.9180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6355]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li10V5Cr3O16]
_chemical_formula_sum '[Li20 V10 Cr6 O32]'
_cell_volume [622.6405]
_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 0.0994 0.2925 0.4530 1
Li Li1 4 0.3979 0.2057 0.9573 1
Li Li2 2 0.1664 0.5000 0.2395 1
Li Li3 2 0.1966 0.0000 0.9555 1
Li Li4 2 0.3014 0.5000 0.4580 1
Li Li5 2 0.3284 0.0000 0.7387 1
Li Li6 2 0.4936 0.5000 0.5277 1
Li Li7 2 0.5000 0.5000 0.0271 1
V V8 4 0.0804 0.2529 0.7287 1
V V9 2 0.1647 0.5000 0.9869 1
V V10 2 0.1687 0.0000 0.2292 1
V V11 2 0.3294 0.0000 0.4859 1
Cr Cr12 4 0.4165 0.2473 0.2274 1
Cr Cr13 2 0.3290 0.5000 0.7275 1
O O14 4 0.0804 0.2414 0.1136 1
O O15 4 0.2450 0.2612 0.8454 1
O O16 4 0.2547 0.2417 0.3429 1
O O17 4 0.4144 0.2598 0.6114 1
O O18 2 0.0039 0.5000 0.8452 1
O O19 2 0.1541 0.0000 0.6090 1
O O20 2 0.1665 0.5000 0.6091 1
O O21 2 0.3367 0.0000 0.1109 1
O O22 2 0.3412 0.5000 0.1091 1
O O23 2 0.4905 0.0000 0.3459 1
O O24 2 0.4946 0.5000 0.8409 1
O O25 2 0.4976 0.5000 0.3404 1
] | 1.136 | 0.081 | 0.3386 | 0.079 |
MP | Li10Ge(PSe6)2 | data_[Li20Ge2P4Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.0528]
_cell_length_b [9.3998]
_cell_length_c [13.6912]
_cell_angle_alpha [91.9289]
_cell_angle_beta [90.6896]
_cell_angle_gamma [90.3184]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li10Ge(PSe6)2]
_chemical_formula_sum '[Li20 Ge2 P4 Se24]'
_cell_volume [1164.2889]
_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 1 0.2175 0.8177 0.7550 1
Li Li1 1 0.2235 0.2615 0.9198 1
Li Li2 1 0.2304 0.2265 0.3647 1
Li Li3 1 0.2312 0.7566 0.2517 1
Li Li4 1 0.2411 0.2115 0.6495 1
Li Li5 1 0.2419 0.7213 0.4841 1
Li Li6 1 0.2478 0.7597 0.0066 1
Li Li7 1 0.2572 0.2913 0.1582 1
Li Li8 1 0.4623 0.5152 0.7515 1
Li Li9 1 0.4968 0.9935 0.0494 1
Li Li10 1 0.5092 0.9659 0.5469 1
Li Li11 1 0.7331 0.2574 0.8570 1
Li Li12 1 0.7416 0.2644 0.1325 1
Li Li13 1 0.7447 0.7473 0.2819 1
Li Li14 1 0.7456 0.7593 0.0090 1
Li Li15 1 0.7532 0.2188 0.3504 1
Li Li16 1 0.7637 0.7258 0.6897 1
Li Li17 1 0.7844 0.2141 0.6253 1
Li Li18 1 0.9656 0.5169 0.4258 1
Li Li19 1 0.9887 0.5161 0.9542 1
Ge Ge20 1 0.5089 0.9918 0.8164 1
Ge Ge21 1 0.9968 0.4871 0.1830 1
P P22 1 0.0091 0.4820 0.6843 1
P P23 1 0.4879 0.0098 0.3107 1
P P24 1 0.4925 0.5151 0.9929 1
P P25 1 0.9927 0.9656 0.5016 1
Se Se26 1 0.0004 0.7120 0.1042 1
Se Se27 1 0.0035 0.2752 0.7610 1
Se Se28 1 0.0054 0.7903 0.3862 1
Se Se29 1 0.0055 0.2913 0.0646 1
Se Se30 1 0.2024 0.9454 0.5904 1
Se Se31 1 0.2042 0.4798 0.2929 1
Se Se32 1 0.2185 0.4853 0.5989 1
Se Se33 1 0.2807 0.9901 0.9062 1
Se Se34 1 0.2864 0.0311 0.2166 1
Se Se35 1 0.2893 0.5339 0.8982 1
Se Se36 1 0.4855 0.3048 0.0608 1
Se Se37 1 0.4869 0.7954 0.3761 1
Se Se38 1 0.4910 0.7935 0.7006 1
Se Se39 1 0.4961 0.1839 0.4259 1
Se Se40 1 0.4966 0.6986 0.1014 1
Se Se41 1 0.5173 0.2035 0.7211 1
Se Se42 1 0.6895 0.5340 0.8962 1
Se Se43 1 0.6911 0.0142 0.2191 1
Se Se44 1 0.7191 0.9996 0.9221 1
Se Se45 1 0.7754 0.4666 0.2735 1
Se Se46 1 0.7959 0.9457 0.5933 1
Se Se47 1 0.8092 0.4914 0.5870 1
Se Se48 1 0.9884 0.1831 0.4436 1
Se Se49 1 0.9916 0.6662 0.7913 1
] | 1.507 | 0.0 | 0.3946 | 0.0 |
MP | La2Mn3Sb3O14 | data_[La4Mn6Sb6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [12.7872]
_cell_length_b [7.4440]
_cell_length_c [7.3534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2Mn3Sb3O14]
_chemical_formula_sum '[La4 Mn6 Sb6 O28]'
_cell_volume [575.8482]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.0000 1
La La1 2 0.0000 0.5000 0.5000 1
Mn Mn2 4 0.2500 0.2500 0.0000 1
Mn Mn3 2 0.0000 0.0000 0.5000 1
Sb Sb4 4 0.2500 0.2500 0.5000 1
Sb Sb5 2 0.0000 0.0000 0.0000 1
O O6 8 0.1239 0.2012 0.1721 1
O O7 8 0.1283 0.2100 0.5769 1
O O8 4 0.0710 0.0000 0.8185 1
O O9 4 0.1419 0.5000 0.8943 1
O O10 4 0.1731 0.5000 0.4160 1
] | 1.518 | 0.071 | 0.3961 | 0.0714 |
MP | Mg10FeO11 | data_[Mg10Fe1O11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2232]
_cell_length_b [6.7539]
_cell_length_c [6.7558]
_cell_angle_alpha [107.4576]
_cell_angle_beta [104.9575]
_cell_angle_gamma [97.5834]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg10FeO11]
_chemical_formula_sum '[Mg10 Fe1 O11]'
_cell_volume [213.8987]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0913 0.8178 0.8623 1
Mg Mg1 2 0.1794 0.6355 0.2268 1
Mg Mg2 2 0.2738 0.4537 0.5910 1
Mg Mg3 2 0.3638 0.2729 0.9556 1
Mg Mg4 2 0.4535 0.0907 0.3172 1
Fe Fe5 1 0.0000 0.0000 0.5000 1
O O6 2 0.0456 0.9069 0.1756 1
O O7 2 0.1393 0.7229 0.5468 1
O O8 2 0.2275 0.5439 0.9083 1
O O9 2 0.3175 0.3629 0.2730 1
O O10 2 0.4155 0.1838 0.6383 1
O O11 1 0.5000 0.0000 0.0000 1
] | 3.275 | 0.005 | 0.5692 | 0.0088 |
MP | Li2HN | data_[Li32H16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.1201]
_cell_length_b [10.1791]
_cell_length_c [7.1054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Li2HN]
_chemical_formula_sum '[Li32 H16 N16]'
_cell_volume [514.9697]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0056 0.6158 0.2612 1
Li Li1 8 0.0095 0.6144 0.7301 1
Li Li2 4 0.2500 0.1060 0.9915 1
Li Li3 4 0.2500 0.1178 0.4976 1
Li Li4 4 0.2500 0.2440 0.2410 1
Li Li5 4 0.2500 0.6203 0.4945 1
H H6 8 0.0861 0.6999 0.9995 1
H H7 4 0.2500 0.5460 0.8554 1
H H8 4 0.2500 0.5512 0.1352 1
N N9 8 0.0315 0.2400 0.9980 1
N N10 4 0.2500 0.0070 0.7547 1
N N11 4 0.2500 0.0111 0.2348 1
] | 0.0 | 0.009 | 0.0 | 0.014 |
MP | Ce(Sb3Ru)4 | data_[Ce2Sb24Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sb 2.0500 1.4500 0.8300
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [9.3773]
_cell_length_b [9.3773]
_cell_length_c [9.3773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Ce(Sb3Ru)4]
_chemical_formula_sum '[Ce2 Sb24 Ru8]'
_cell_volume [824.5801]
_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
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
Sb Sb1 24 0.0000 0.3383 0.1580 1
Ru Ru2 8 0.2500 0.2500 0.2500 1
] | 0.043 | 0.0 | 0.0335 | 0.0 |
MP | Bi2B8O15 | data_[Bi4B16O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.3757]
_cell_length_b [22.6558]
_cell_length_c [6.5471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Bi2B8O15]
_chemical_formula_sum '[Bi4 B16 O30]'
_cell_volume [628.6654]
_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
[
Bi Bi0 2 0.1826 0.8526 0.3375 1
Bi Bi1 2 0.3866 0.7178 0.0996 1
B B2 2 0.1436 0.7122 0.5178 1
B B3 2 0.1487 0.3528 0.3008 1
B B4 2 0.2801 0.2140 0.2662 1
B B5 2 0.3128 0.6032 0.4915 1
B B6 2 0.3971 0.9680 0.9126 1
B B7 2 0.4282 0.8560 0.9142 1
B B8 2 0.4443 0.0117 0.5706 1
B B9 2 0.4712 0.0366 0.2208 1
O O10 2 0.1103 0.2096 0.0607 1
O O11 2 0.1653 0.7566 0.3561 1
O O12 2 0.1703 0.2136 0.4438 1
O O13 2 0.1763 0.8482 0.7166 1
O O14 2 0.1870 0.6549 0.4107 1
O O15 2 0.2588 0.3512 0.1241 1
O O16 2 0.3176 0.3583 0.5064 1
O O17 2 0.3556 0.0005 0.3554 1
O O18 2 0.3596 0.9698 0.6952 1
O O19 2 0.3734 0.5886 0.7055 1
O O20 2 0.3866 0.5617 0.3534 1
O O21 2 0.3944 0.7190 0.7158 1
O O22 2 0.3980 0.9156 0.0113 1
O O23 2 0.3991 0.8137 0.0793 1
O O24 2 0.4344 0.0219 0.0153 1
] | 4.361 | 0.003 | 0.6391 | 0.0058 |
MP | Li2ZnCl4 | data_[Li8Zn4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.9098]
_cell_length_b [7.4869]
_cell_length_c [6.1477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2ZnCl4]
_chemical_formula_sum '[Li8 Zn4 Cl16]'
_cell_volume [594.1987]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Li Li1 4 0.2304 0.7500 0.4959 1
Zn Zn2 4 0.0891 0.2500 0.4179 1
Cl Cl3 8 0.1656 0.0084 0.2517 1
Cl Cl4 4 0.0726 0.7500 0.7463 1
Cl Cl5 4 0.0894 0.2500 0.7852 1
] | 4.731 | 0.002 | 0.6593 | 0.0042 |
MP | InP2H4NO8 | data_[In4P8H16N4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
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 [9.8220]
_cell_length_b [8.4429]
_cell_length_c [9.7964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3781]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InP2H4NO8]
_chemical_formula_sum '[In4 P8 H16 N4 O32]'
_cell_volume [727.7959]
_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
[
In In0 4 0.2580 0.1289 0.9915 1
P P1 4 0.0930 0.0643 0.2299 1
P P2 4 0.4924 0.1762 0.8275 1
H H3 4 0.0620 0.6174 0.0870 1
H H4 4 0.1586 0.7001 1.0000 1
H H5 4 0.1856 0.5075 0.0439 1
H H6 4 0.2477 0.6464 0.1837 1
N N7 4 0.1628 0.6168 0.0781 1
O O8 4 0.0787 0.5252 0.3256 1
O O9 4 0.1234 0.1629 0.1155 1
O O10 4 0.1457 0.1515 0.3847 1
O O11 4 0.1547 0.6082 0.7519 1
O O12 4 0.3586 0.5821 0.6173 1
O O13 4 0.3690 0.0836 0.8499 1
O O14 4 0.4402 0.2259 0.6586 1
O O15 4 0.4768 0.6552 0.0994 1
] | 0.208 | 0.24 | 0.1113 | 0.1781 |
MP | BaBr2O | data_[Ba4Br8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0312]
_cell_length_b [4.7777]
_cell_length_c [10.8871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaBr2O]
_chemical_formula_sum '[Ba4 Br8 O4]'
_cell_volume [469.7629]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2314 0.2500 0.1089 1
Br Br1 4 0.0511 0.7500 0.3207 1
Br Br2 4 0.1323 0.7500 0.9010 1
O O3 4 0.1485 0.2500 0.6525 1
] | 2.069 | 0.346 | 0.4627 | 0.2306 |
MP | Ba3As2H14S8O7 | data_[Ba12As8H56S32O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.7546]
_cell_length_b [12.9063]
_cell_length_c [16.8116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.5112]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3As2H14S8O7]
_chemical_formula_sum '[Ba12 As8 H56 S32 O28]'
_cell_volume [2104.0040]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0432 0.7363 0.8767 1
Ba Ba1 4 0.3058 0.0230 0.0968 1
Ba Ba2 4 0.3262 0.1196 0.5673 1
As As3 4 0.0376 0.7415 0.6256 1
As As4 4 0.4643 0.2469 0.8630 1
H H5 4 0.0857 0.0076 0.1807 1
H H6 4 0.0906 0.5043 0.1722 1
H H7 4 0.1401 0.5276 0.3399 1
H H8 4 0.1598 0.5133 0.8534 1
H H9 4 0.1920 0.0931 0.2551 1
H H10 4 0.2060 0.0670 0.7696 1
H H11 4 0.2662 0.5994 0.4131 1
H H12 4 0.2882 0.5810 0.9400 1
H H13 4 0.3269 0.6037 0.7825 1
H H14 4 0.3544 0.5983 0.1875 1
H H15 4 0.3635 0.5080 0.2575 1
H H16 4 0.4010 0.0052 0.3356 1
H H17 4 0.4375 0.7017 0.3410 1
H H18 4 0.4529 0.1736 0.0412 1
S S19 4 0.0116 0.6169 0.0427 1
S S20 4 0.0324 0.6074 0.5414 1
S S21 4 0.1383 0.2186 0.8816 1
S S22 4 0.2275 0.7409 0.7895 1
S S23 4 0.2760 0.2291 0.1991 1
S S24 4 0.3541 0.7401 0.6246 1
S S25 4 0.4474 0.0964 0.9149 1
S S26 4 0.4775 0.1241 0.4542 1
O O27 4 0.1078 0.0469 0.7240 1
O O28 4 0.1090 0.0574 0.2346 1
O O29 4 0.1887 0.5694 0.4046 1
O O30 4 0.2055 0.5470 0.9222 1
O O31 4 0.3867 0.5497 0.7873 1
O O32 4 0.3883 0.5269 0.2150 1
O O33 4 0.4618 0.1900 0.1031 1
] | 2.167 | 0.013 | 0.473 | 0.0188 |
MP | LiVTeO5 | data_[Li4V4Te4O20]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5737]
_cell_length_b [6.4513]
_cell_length_c [7.9608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiVTeO5]
_chemical_formula_sum '[Li4 V4 Te4 O20]'
_cell_volume [440.3203]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
V V1 4 0.1988 0.2500 0.7351 1
Te Te2 4 0.1442 0.7500 0.6315 1
O O3 8 0.1569 0.5342 0.7979 1
O O4 4 0.1054 0.7500 0.2165 1
O O5 4 0.1382 0.2500 0.5385 1
O O6 4 0.1521 0.2500 0.0397 1
] | 2.584 | 0.093 | 0.5132 | 0.0879 |
MP | Na2Al2(SiO4)3 | data_[Na16Al16Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [Fdd2]
_cell_length_a [18.2747]
_cell_length_b [18.3641]
_cell_length_c [6.7622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Na2Al2(SiO4)3]
_chemical_formula_sum '[Na16 Al16 Si24 O96]'
_cell_volume [2269.4029]
_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 0.0277 0.2188 0.6390 1
Al Al1 16 0.0341 0.4031 0.8783 1
Si Si2 16 0.0982 0.0360 0.6206 1
Si Si3 8 0.0000 0.0000 0.9843 1
O O4 16 0.0182 0.4306 0.6301 1
O O5 16 0.0340 0.3338 0.4420 1
O O6 16 0.0473 0.0985 0.5185 1
O O7 16 0.0660 0.3123 0.8881 1
O O8 16 0.0709 0.0185 0.8478 1
O O9 16 0.0979 0.4625 0.9860 1
] | 0.572 | 0.218 | 0.2238 | 0.1661 |
MP | V4Si4O13 | data_[V8Si8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9611]
_cell_length_b [7.8298]
_cell_length_c [10.1154]
_cell_angle_alpha [67.7291]
_cell_angle_beta [79.8725]
_cell_angle_gamma [77.6081]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V4Si4O13]
_chemical_formula_sum '[V8 Si8 O26]'
_cell_volume [495.5780]
_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 0.0773 0.5511 0.6219 1
V V1 2 0.0804 0.1985 0.9921 1
V V2 2 0.4234 0.4442 0.3743 1
V V3 2 0.4242 0.8037 0.0125 1
Si Si4 2 0.0675 0.8431 0.2909 1
Si Si5 2 0.2657 0.5893 0.8258 1
Si Si6 2 0.2717 0.1452 0.2826 1
Si Si7 2 0.3782 0.1529 0.7114 1
O O8 2 0.1020 0.4489 0.8492 1
O O9 2 0.1134 0.9992 0.3440 1
O O10 2 0.1225 0.8968 0.1147 1
O O11 2 0.1495 0.6252 0.3882 1
O O12 2 0.1661 0.1449 0.6772 1
O O13 2 0.1937 0.7251 0.9216 1
O O14 2 0.2231 0.3003 0.3601 1
O O15 2 0.2810 0.2308 0.1074 1
O O16 2 0.2859 0.6979 0.6500 1
O O17 2 0.3715 0.1095 0.8848 1
O O18 2 0.4159 0.3656 0.6030 1
O O19 2 0.4814 0.0146 0.3319 1
O O20 2 0.4948 0.4686 0.8398 1
] | 0.659 | 0.068 | 0.2449 | 0.069 |
MP | Co(PO3)3 | data_[Co4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [6.3520]
_cell_length_b [10.8058]
_cell_length_c [9.9580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Co(PO3)3]
_chemical_formula_sum '[Co4 P12 O36]'
_cell_volume [683.4979]
_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
[
Co Co0 4 0.0000 0.0000 0.0000 1
P P1 8 0.1387 0.6320 0.2108 1
P P2 4 0.2500 0.2500 0.4181 1
O O3 8 0.0915 0.1901 0.3152 1
O O4 8 0.1128 0.5332 0.3149 1
O O5 8 0.1496 0.1519 0.0045 1
O O6 8 0.2421 0.5969 0.0805 1
O O7 4 0.2500 0.7500 0.2803 1
] | 1.212 | 0.035 | 0.351 | 0.0411 |
MP | KI | data_[K1I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.3464]
_cell_length_b [4.3464]
_cell_length_c [4.3464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [KI]
_chemical_formula_sum '[K1 I1]'
_cell_volume [82.1077]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
I I1 1 0.5000 0.5000 0.5000 1
] | 3.24 | 0.06 | 0.5666 | 0.0626 |
MP | Na2U2O7 | data_[Na4U4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5413]
_cell_length_b [7.8996]
_cell_length_c [6.8997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6128]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2U2O7]
_chemical_formula_sum '[Na4 U4 O14]'
_cell_volume [333.7074]
_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 0.4864 0.2500 0.5063 1
Na Na1 2 0.5000 0.0000 0.0000 1
U U2 2 0.0000 0.0000 0.5000 1
U U3 2 0.0074 0.2500 0.0342 1
O O4 4 0.0330 0.0451 0.8256 1
O O5 4 0.3068 0.5260 0.5896 1
O O6 2 0.0425 0.2500 0.3818 1
O O7 2 0.3006 0.7500 0.0867 1
O O8 2 0.3119 0.2500 0.1348 1
] | 1.662 | 0.005 | 0.4151 | 0.0088 |
MP | KGaFe(CN)6 | data_[K4Ga4Fe4C24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.1744]
_cell_length_b [10.1744]
_cell_length_c [10.1744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [KGaFe(CN)6]
_chemical_formula_sum '[K4 Ga4 Fe4 C24 N24]'
_cell_volume [1053.2446]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2500 0.2500 0.2500 1
Ga Ga1 4 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
C C3 24 0.0000 0.0000 0.1844 1
N N4 24 0.0000 0.0000 0.3000 1
] | 4.117 | 0.15 | 0.6248 | 0.1261 |
MP | Rb2S5 | data_[Rb8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.7918]
_cell_length_b [6.8528]
_cell_length_c [19.3184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Rb2S5]
_chemical_formula_sum '[Rb8 S20]'
_cell_volume [899.1384]
_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 0.0885 0.2952 0.8214 1
Rb Rb1 4 0.1364 0.0744 0.4914 1
S S2 4 0.0339 0.7983 0.8517 1
S S3 4 0.0592 0.8223 0.1865 1
S S4 4 0.0685 0.0902 0.1351 1
S S5 4 0.0904 0.5826 0.4553 1
S S6 4 0.2432 0.6233 0.1360 1
] | 1.954 | 0.0 | 0.45 | 0.0 |
MP | SmErO3 | data_[Sm4Er4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Er 1.2400 1.7500 1.0300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0002]
_cell_length_b [8.4291]
_cell_length_c [5.7432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmErO3]
_chemical_formula_sum '[Sm4 Er4 O12]'
_cell_volume [290.4714]
_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 0.0522 0.2500 0.9824 1
Er Er1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1903 0.5738 0.1873 1
O O3 4 0.0718 0.7500 0.6398 1
] | 4.892 | 0.06 | 0.6677 | 0.0626 |
MP | Pt(SCl3)2 | data_[Pt1S2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8949]
_cell_length_b [6.9492]
_cell_length_c [8.3991]
_cell_angle_alpha [104.0987]
_cell_angle_beta [96.9960]
_cell_angle_gamma [92.9810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pt(SCl3)2]
_chemical_formula_sum '[Pt1 S2 Cl6]'
_cell_volume [274.0364]
_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
[
Pt Pt0 1 0.5000 0.5000 0.5000 1
S S1 2 0.2169 0.2738 0.2959 1
Cl Cl2 2 0.2233 0.3731 0.6634 1
Cl Cl3 2 0.2505 0.3215 0.0691 1
Cl Cl4 2 0.4073 0.0145 0.2814 1
] | 1.822 | 0.056 | 0.4348 | 0.0594 |
MP | CsSnI3 | data_[Cs4Sn4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.7650]
_cell_length_b [4.8323]
_cell_length_c [18.1473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsSnI3]
_chemical_formula_sum '[Cs4 Sn4 I12]'
_cell_volume [944.0164]
_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 0.0835 0.2500 0.6702 1
Sn Sn1 4 0.1581 0.7500 0.9390 1
I I2 4 0.0261 0.7500 0.1119 1
I I3 4 0.1685 0.7500 0.4989 1
I I4 4 0.2068 0.2500 0.2919 1
] | 2.063 | 0.003 | 0.462 | 0.0058 |
MP | Li4FeCo9O20 | data_[Li4Fe1Co9O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9056]
_cell_length_b [7.5161]
_cell_length_c [10.0387]
_cell_angle_alpha [80.8103]
_cell_angle_beta [85.3370]
_cell_angle_gamma [71.0358]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4FeCo9O20]
_chemical_formula_sum '[Li4 Fe1 Co9 O20]'
_cell_volume [345.3827]
_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 0.0153 0.9833 0.0031 1
Li Li1 1 0.3031 0.9205 0.4973 1
Li Li2 1 0.5020 0.4823 0.5009 1
Li Li3 1 0.7951 0.4197 0.9999 1
Fe Fe4 1 0.9458 0.8438 0.7472 1
Co Co5 1 0.0493 0.1504 0.2519 1
Co Co6 1 0.1499 0.4472 0.7502 1
Co Co7 1 0.2514 0.7499 0.2484 1
Co Co8 1 0.3488 0.0516 0.7515 1
Co Co9 1 0.4495 0.3499 0.2485 1
Co Co10 1 0.5481 0.6480 0.7518 1
Co Co11 1 0.6509 0.9498 0.2498 1
Co Co12 1 0.7497 0.2509 0.7488 1
Co Co13 1 0.8510 0.5513 0.2514 1
O O14 1 0.0364 0.0774 0.6488 1
O O15 1 0.0690 0.2297 0.8515 1
O O16 1 0.1179 0.3688 0.1535 1
O O17 1 0.1883 0.5295 0.3469 1
O O18 1 0.2430 0.6615 0.6448 1
O O19 1 0.2875 0.8358 0.8525 1
O O20 1 0.3152 0.9714 0.1519 1
O O21 1 0.3737 0.1301 0.3469 1
O O22 1 0.4245 0.2701 0.6527 1
O O23 1 0.4834 0.4278 0.8478 1
O O24 1 0.5272 0.5655 0.1524 1
O O25 1 0.5681 0.7316 0.3510 1
O O26 1 0.5960 0.8708 0.6468 1
O O27 1 0.6717 0.0391 0.8495 1
O O28 1 0.7312 0.1707 0.1494 1
O O29 1 0.7690 0.3331 0.3478 1
O O30 1 0.8151 0.4698 0.6524 1
O O31 1 0.8676 0.6180 0.8526 1
O O32 1 0.9283 0.7725 0.1520 1
O O33 1 0.9852 0.9289 0.3483 1
] | 0.005 | 0.033 | 0.0061 | 0.0392 |
MP | TiGeTe6 | data_[Ti4Ge4Te24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.9458]
_cell_length_b [3.9336]
_cell_length_c [17.8273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiGeTe6]
_chemical_formula_sum '[Ti4 Ge4 Te24]'
_cell_volume [1012.5111]
_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
[
Ti Ti0 4 0.2358 0.5000 0.2594 1
Ge Ge1 4 0.2218 0.5000 0.4063 1
Te Te2 4 0.0918 0.0000 0.2550 1
Te Te3 4 0.0943 0.5000 0.1178 1
Te Te4 4 0.1286 0.0000 0.4640 1
Te Te5 4 0.1336 0.5000 0.6560 1
Te Te6 4 0.1562 0.0000 0.0197 1
Te Te7 4 0.1891 0.5000 0.8221 1
] | 0.337 | 0.0 | 0.157 | 0.0 |
MP | ZnCu(CO3)4 | data_[Zn2Cu2C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2413]
_cell_length_b [8.1435]
_cell_length_c [9.2282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnCu(CO3)4]
_chemical_formula_sum '[Zn2 Cu2 C8 O24]'
_cell_volume [694.2901]
_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 0.5000 0.0000 0.5000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
C C2 4 0.1065 0.6865 0.8082 1
C C3 4 0.3247 0.1595 0.9538 1
O O4 4 0.0842 0.5915 0.7137 1
O O5 4 0.1037 0.7105 0.3985 1
O O6 4 0.2069 0.1387 0.9968 1
O O7 4 0.2959 0.0054 0.5046 1
O O8 4 0.3430 0.5751 0.8686 1
O O9 4 0.4424 0.1711 0.9096 1
] | 0.205 | 0.496 | 0.1101 | 0.2942 |
MP | Mg30FeCuO32 | data_[Mg30Fe1Cu1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5345]
_cell_length_b [8.5345]
_cell_length_c [8.5248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30FeCuO32]
_chemical_formula_sum '[Mg30 Fe1 Cu1 O32]'
_cell_volume [620.9339]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2526 0.2513 1
Mg Mg1 8 0.2528 0.5000 0.2482 1
Mg Mg2 4 0.2510 0.2510 0.5000 1
Mg Mg3 4 0.2547 0.2547 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Fe Fe8 1 0.0000 0.0000 0.0000 1
Cu Cu9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2491 0.2491 0.2493 1
O O11 4 0.0000 0.2434 0.0000 1
O O12 4 0.0000 0.2481 0.5000 1
O O13 4 0.0000 0.5000 0.2506 1
O O14 4 0.2365 0.5000 0.0000 1
O O15 4 0.2478 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2458 1
O O17 2 0.5000 0.5000 0.2617 1
] | 0.013 | 0.028 | 0.013 | 0.0345 |
MP | Cs3HoO3 | data_[Cs12Ho4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ho 1.2300 1.7500 1.0410
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.0856]
_cell_length_b [12.9072]
_cell_length_c [7.6188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2976]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3HoO3]
_chemical_formula_sum '[Cs12 Ho4 O12]'
_cell_volume [779.7110]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2050 0.5000 1
Cs Cs1 4 0.0000 0.2622 0.0000 1
Cs Cs2 4 0.1386 0.5000 0.3485 1
Ho Ho3 4 0.1726 0.0000 0.1488 1
O O4 8 0.2006 0.3650 0.7349 1
O O5 4 0.0977 0.0000 0.8541 1
] | 2.421 | 0.011 | 0.4982 | 0.0164 |
MP | CoMoH2SeO7 | data_[Co2Mo2H4Se2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
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 [P-1]
_cell_length_a [5.0642]
_cell_length_b [6.7139]
_cell_length_c [8.9583]
_cell_angle_alpha [91.7175]
_cell_angle_beta [96.9156]
_cell_angle_gamma [109.3595]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoMoH2SeO7]
_chemical_formula_sum '[Co2 Mo2 H4 Se2 O14]'
_cell_volume [284.4763]
_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 1 0.0000 0.5000 0.5000 1
Co Co1 1 0.5000 0.0000 0.0000 1
Mo Mo2 2 0.2066 0.4075 0.1034 1
H H3 2 0.3777 0.8555 0.6388 1
H H4 2 0.4670 0.2505 0.4804 1
Se Se5 2 0.1462 0.1859 0.7421 1
O O6 2 0.1445 0.4611 0.2866 1
O O7 2 0.1619 0.6904 0.0102 1
O O8 2 0.2086 0.2738 0.5703 1
O O9 2 0.2678 0.1614 0.1035 1
O O10 2 0.3437 0.0251 0.7767 1
O O11 2 0.3554 0.7412 0.5605 1
O O12 2 0.3701 0.4150 0.8712 1
] | 0.053 | 0.0 | 0.0394 | 0.0 |
MP | Mn2OF2 | data_[Mn8O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.3047]
_cell_length_b [5.8524]
_cell_length_c [5.9173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5394]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Mn2OF2]
_chemical_formula_sum '[Mn8 O4 F8]'
_cell_volume [265.4264]
_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 0.1194 0.1879 0.0835 1
Mn Mn1 4 0.4018 0.2381 0.9414 1
O O2 4 0.1472 0.1284 0.7571 1
F F3 4 0.3421 0.4075 0.2628 1
F F4 4 0.4895 0.0859 0.7053 1
] | 1.17 | 0.074 | 0.3442 | 0.0737 |
MP | SrSc2O4 | data_[Sr4Sc8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.2101]
_cell_length_b [10.5409]
_cell_length_c [10.6856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrSc2O4]
_chemical_formula_sum '[Sr4 Sc8 O16]'
_cell_volume [361.5758]
_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 0.0000 0.1099 0.7500 1
Sc Sc1 8 0.0000 0.3645 0.5706 1
O O2 8 0.0000 0.2629 0.1048 1
O O3 4 0.0000 0.0000 0.0000 1
O O4 4 0.0000 0.4351 0.7500 1
] | 2.765 | 0.026 | 0.529 | 0.0325 |
MP | Ca7(H6Cl)2 | data_[Ca7H12Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [9.3261]
_cell_length_b [9.3261]
_cell_length_c [3.6836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Ca7(H6Cl)2]
_chemical_formula_sum '[Ca7 H12 Cl2]'
_cell_volume [277.4612]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 0.0771 0.4384 0.0000 1
Ca Ca1 3 0.2704 0.2189 0.5000 1
Ca Ca2 1 0.6667 0.3333 0.0000 1
H H3 3 0.0573 0.2851 0.5000 1
H H4 3 0.0899 0.6979 0.0000 1
H H5 3 0.3912 0.1762 0.0000 1
H H6 3 0.5543 0.4358 0.5000 1
Cl Cl7 1 0.0000 0.0000 0.0000 1
Cl Cl8 1 0.3333 0.6667 0.5000 1
] | 3.695 | 0.0 | 0.5984 | 0.0 |
MP | Na5Bi2As(CO4)4 | data_[Na40Bi16As8C32O128]
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
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [14.6967]
_cell_length_b [14.7637]
_cell_length_c [15.0274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Na5Bi2As(CO4)4]
_chemical_formula_sum '[Na40 Bi16 As8 C32 O128]'
_cell_volume [3260.6058]
_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 0.0047 0.1948 0.3780 1
Na Na1 16 0.0547 0.2546 0.6273 1
Na Na2 8 0.0000 0.0000 0.5687 1
Bi Bi3 16 0.1228 0.1216 0.0024 1
As As4 8 0.0000 0.0000 0.3753 1
C C5 16 0.0964 0.0957 0.7795 1
C C6 16 0.0978 0.4036 0.4688 1
O O7 16 0.0312 0.1556 0.7723 1
O O8 16 0.0340 0.3428 0.4751 1
O O9 16 0.0677 0.0673 0.4439 1
O O10 16 0.0710 0.4289 0.8173 1
O O11 16 0.0946 0.3532 0.0937 1
O O12 16 0.0967 0.1539 0.1512 1
O O13 16 0.1027 0.0303 0.7219 1
O O14 16 0.1067 0.4649 0.5301 1
] | 1.027 | 0.081 | 0.3197 | 0.079 |
MP | La3Ti2N3O4 | data_[La6Ti4N6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.9549]
_cell_length_b [3.9549]
_cell_length_c [20.7643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [La3Ti2N3O4]
_chemical_formula_sum '[La6 Ti4 N6 O8]'
_cell_volume [324.7813]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.1821 1
La La1 2 0.0000 0.0000 0.0000 1
Ti Ti2 4 0.0000 0.0000 0.4068 1
N N3 4 0.0000 0.5000 0.6000 1
N N4 2 0.0000 0.0000 0.5000 1
O O5 4 0.0000 0.0000 0.2949 1
O O6 4 0.0000 0.5000 0.1048 1
] | 1.017 | 0.06 | 0.3179 | 0.0626 |
MP | V2PH10NO11 | data_[V8P4H40N4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.1170]
_cell_length_b [10.6826]
_cell_length_c [12.5214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [V2PH10NO11]
_chemical_formula_sum '[V8 P4 H40 N4 O44]'
_cell_volume [951.9732]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0139 0.2288 0.0093 1
V V1 4 0.2007 0.5293 0.9180 1
P P2 4 0.2485 0.4167 0.1519 1
H H3 4 0.0610 0.8953 0.0339 1
H H4 4 0.0667 0.2762 0.4654 1
H H5 4 0.1272 0.7974 0.2645 1
H H6 4 0.1377 0.1981 0.7852 1
H H7 4 0.1433 0.0873 0.5074 1
H H8 4 0.1604 0.9180 0.6804 1
H H9 4 0.2202 0.2026 0.6619 1
H H10 4 0.2404 0.3314 0.7390 1
H H11 4 0.2418 0.9164 0.7969 1
H H12 4 0.2484 0.0281 0.9639 1
N N13 4 0.2438 0.2347 0.7374 1
O O14 4 0.0466 0.3539 0.4254 1
O O15 4 0.0535 0.6510 0.9218 1
O O16 4 0.0570 0.4008 0.9223 1
O O17 4 0.0659 0.6037 0.4249 1
O O18 4 0.0721 0.3315 0.1362 1
O O19 4 0.0725 0.6647 0.6328 1
O O20 4 0.2389 0.9647 0.7310 1
O O21 4 0.2421 0.5283 0.0731 1
O O22 4 0.2448 0.9350 0.9645 1
O O23 4 0.2472 0.1910 0.9840 1
O O24 4 0.2492 0.4752 0.2638 1
] | 2.122 | 0.095 | 0.4683 | 0.0893 |
MP | ScH3(ClO5)2 | data_[Sc4H12Cl8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6060]
_cell_length_b [7.4873]
_cell_length_c [14.7262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ScH3(ClO5)2]
_chemical_formula_sum '[Sc4 H12 Cl8 O40]'
_cell_volume [843.7000]
_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
[
Sc Sc0 4 0.2081 0.5331 0.0901 1
H H1 4 0.0303 0.2460 0.5971 1
H H2 4 0.2624 0.1044 0.4350 1
H H3 4 0.2977 0.2328 0.0169 1
Cl Cl4 4 0.1445 0.6458 0.7311 1
Cl Cl5 4 0.4959 0.6286 0.6385 1
O O6 4 0.0117 0.1351 0.5561 1
O O7 4 0.0239 0.7273 0.7460 1
O O8 4 0.0582 0.5284 0.6334 1
O O9 4 0.2288 0.7041 0.2093 1
O O10 4 0.2716 0.1393 0.5028 1
O O11 4 0.2868 0.5576 0.8338 1
O O12 4 0.3716 0.0153 0.0920 1
O O13 4 0.3833 0.1184 0.8874 1
O O14 4 0.4001 0.6998 0.0948 1
O O15 4 0.4083 0.1336 0.7354 1
] | 4.124 | 0.0 | 0.6253 | 0.0 |
MP | PbSeO3 | data_[Pb2Se2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.5980]
_cell_length_b [5.6149]
_cell_length_c [6.7589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8588]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PbSeO3]
_chemical_formula_sum '[Pb2 Se2 O6]'
_cell_volume [166.9961]
_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
[
Pb Pb0 2 0.3658 0.2500 0.6950 1
Se Se1 2 0.0866 0.2500 0.1639 1
O O2 4 0.2003 0.0137 0.3368 1
O O3 2 0.2997 0.7500 0.8805 1
] | 2.891 | 0.001 | 0.5395 | 0.0024 |
MP | Li3Mn(BO2)5 | data_[Li6Mn2B10O20]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9876]
_cell_length_b [7.1895]
_cell_length_c [9.4658]
_cell_angle_alpha [80.5964]
_cell_angle_beta [69.2609]
_cell_angle_gamma [62.2274]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Mn(BO2)5]
_chemical_formula_sum '[Li6 Mn2 B10 O20]'
_cell_volume [393.4946]
_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 0.0259 0.1808 0.4668 1
Li Li1 2 0.2009 0.9878 0.8398 1
Li Li2 2 0.2213 0.5083 0.2446 1
Mn Mn3 2 0.2231 0.5206 0.8796 1
B B4 2 0.2201 0.1719 0.1368 1
B B5 2 0.2601 0.2771 0.6000 1
B B6 2 0.3045 0.8161 0.0752 1
B B7 2 0.3622 0.7576 0.5691 1
B B8 2 0.4066 0.8657 0.2945 1
O O9 2 0.0526 0.3009 0.6185 1
O O10 2 0.1359 0.3804 0.1060 1
O O11 2 0.2208 0.7532 0.7077 1
O O12 2 0.2326 0.0326 0.0425 1
O O13 2 0.2674 0.7098 0.9951 1
O O14 2 0.2704 0.8443 0.4502 1
O O15 2 0.2998 0.0914 0.2585 1
O O16 2 0.3504 0.2069 0.7223 1
O O17 2 0.4031 0.3136 0.4608 1
O O18 2 0.4052 0.7304 0.1895 1
] | 4.124 | 0.051 | 0.6253 | 0.0552 |
MP | K2OsNCl5 | data_[K8Os4N4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Os 2.2000 1.3000 0.6730
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.5647]
_cell_length_b [16.2956]
_cell_length_c [8.1128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2OsNCl5]
_chemical_formula_sum '[K8 Os4 N4 Cl20]'
_cell_volume [1264.4839]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0666 0.0526 1
K K1 4 0.0000 0.3289 0.8958 1
Os Os2 4 0.0000 0.1743 0.5139 1
N N3 4 0.0000 0.1304 0.6995 1
Cl Cl4 8 0.1699 0.2753 0.5617 1
Cl Cl5 8 0.1783 0.0823 0.4048 1
Cl Cl6 4 0.0000 0.2314 0.2190 1
] | 1.619 | 0.113 | 0.4095 | 0.1019 |
MP | BaMg30SnO32 | data_[Ba1Mg30Sn1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.7319]
_cell_length_b [8.7319]
_cell_length_c [8.7220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaMg30SnO32]
_chemical_formula_sum '[Ba1 Mg30 Sn1 O32]'
_cell_volume [665.0129]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.0000 1
Mg Mg1 8 0.0000 0.2540 0.2548 1
Mg Mg2 8 0.2428 0.5000 0.2575 1
Mg Mg3 4 0.2470 0.2470 0.0000 1
Mg Mg4 4 0.2498 0.2498 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Sn Sn9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2503 0.2503 0.2491 1
O O11 4 0.0000 0.2520 0.5000 1
O O12 4 0.0000 0.2660 0.0000 1
O O13 4 0.0000 0.5000 0.2583 1
O O14 4 0.2228 0.5000 0.0000 1
O O15 4 0.2451 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2703 1
O O17 2 0.5000 0.5000 0.2790 1
] | 1.647 | 0.135 | 0.4132 | 0.1166 |
MP | Mn5(AsO6)2 | data_[Mn20As8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.6515]
_cell_length_b [9.0650]
_cell_length_c [17.9544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Mn5(AsO6)2]
_chemical_formula_sum '[Mn20 As8 O48]'
_cell_volume [919.8136]
_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 0.0541 0.8732 0.0272 1
Mn Mn1 4 0.0577 0.6273 0.8774 1
Mn Mn2 4 0.0605 0.8524 0.2139 1
Mn Mn3 4 0.0973 0.4593 0.7031 1
Mn Mn4 4 0.2195 0.2789 0.9340 1
As As5 4 0.1044 0.0498 0.3737 1
As As6 4 0.1860 0.1839 0.1256 1
O O7 4 0.0351 0.7562 0.6423 1
O O8 4 0.0373 0.7338 0.3159 1
O O9 4 0.0699 0.2329 0.0390 1
O O10 4 0.1052 0.2225 0.5357 1
O O11 4 0.1058 0.2418 0.3782 1
O O12 4 0.1357 0.2477 0.6923 1
O O13 4 0.1808 0.4918 0.1211 1
O O14 4 0.2092 0.9903 0.1217 1
O O15 4 0.2099 0.0285 0.9378 1
O O16 4 0.2323 0.0171 0.2861 1
O O17 4 0.2413 0.5642 0.7850 1
O O18 4 0.2473 0.4960 0.9401 1
] | 0.01 | 0.108 | 0.0106 | 0.0985 |
MP | Na6Al3Fe3(TeO6)4 | data_[Na24Al12Fe12Te16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [12.5207]
_cell_length_b [12.5207]
_cell_length_c [12.5207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Na6Al3Fe3(TeO6)4]
_chemical_formula_sum '[Na24 Al12 Fe12 Te16 O96]'
_cell_volume [1962.8536]
_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 24 0.0000 0.2500 0.1250 1
Al Al1 12 0.0000 0.2500 0.8750 1
Fe Fe2 12 0.0000 0.2500 0.3750 1
Te Te3 16 0.0008 0.0008 0.0008 1
O O4 48 0.0293 0.0453 0.6438 1
O O5 48 0.0332 0.4574 0.1476 1
] | 2.639 | 0.0 | 0.5181 | 0.0 |
MP | K(BH)6 | data_[K8B48H48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3]
_cell_length_a [10.7823]
_cell_length_b [10.7823]
_cell_length_c [10.7823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [202]
_chemical_formula_structural [K(BH)6]
_chemical_formula_sum '[K8 B48 H48]'
_cell_volume [1253.5209]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
B B1 48 0.0000 0.0822 0.1336 1
H H2 48 0.0000 0.1397 0.2293 1
] | 5.528 | 0.0 | 0.6984 | 0.0 |
MP | Pr2CdSb3 | data_[Pr2Cd1Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [9.8196]
_cell_length_b [9.8196]
_cell_length_c [39.9565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pr2CdSb3]
_chemical_formula_sum '[Pr2 Cd1 Sb3]'
_cell_volume [3852.8041]
_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
[
Pr Pr0 2 0.5000 0.5000 0.2414 1
Cd Cd1 1 0.5000 0.5000 0.5000 1
Sb Sb2 2 0.5000 0.5000 0.3098 1
Sb Sb3 1 0.5000 0.5000 0.0000 1
] | 0.12 | 2.711 | 0.074 | 0.7563 |
MP | Co2P2O7 | data_[Co4P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
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 [4.5455]
_cell_length_b [9.9457]
_cell_length_c [5.4956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Co2P2O7]
_chemical_formula_sum '[Co4 P4 O14]'
_cell_volume [245.9306]
_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 4 0.3815 0.6606 0.5931 1
P P1 4 0.1478 0.1088 0.3453 1
O O2 4 0.1103 0.7002 0.2659 1
O O3 4 0.2920 0.0349 0.1476 1
O O4 4 0.3801 0.1833 0.5275 1
O O5 2 0.0000 0.0000 0.5000 1
] | 2.078 | 0.0 | 0.4636 | 0.0 |
MP | Li4TiFe3Sn2(PO4)6 | data_[Li4Ti1Fe3Sn2P6O24]
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
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5312]
_cell_length_b [8.6524]
_cell_length_c [9.2925]
_cell_angle_alpha [116.4424]
_cell_angle_beta [91.2884]
_cell_angle_gamma [119.1615]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4TiFe3Sn2(PO4)6]
_chemical_formula_sum '[Li4 Ti1 Fe3 Sn2 P6 O24]'
_cell_volume [510.5514]
_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 0.1102 0.8060 0.1636 1
Li Li1 1 0.2037 0.8020 0.6716 1
Li Li2 1 0.3552 0.4580 0.1642 1
Li Li3 1 0.7067 0.0798 0.1655 1
Ti Ti4 1 0.1493 0.2928 0.4536 1
Fe Fe5 1 0.3545 0.6919 0.0381 1
Fe Fe6 1 0.6689 0.3555 0.0034 1
Fe Fe7 1 0.8309 0.6759 0.5235 1
Sn Sn8 1 0.5449 0.0751 0.5729 1
Sn Sn9 1 0.9589 0.9449 0.9236 1
P P10 1 0.0506 0.5070 0.2705 1
P P11 1 0.2506 0.2083 0.7608 1
P P12 1 0.4539 0.2168 0.2646 1
P P13 1 0.5375 0.7849 0.7476 1
P P14 1 0.7689 0.8150 0.2622 1
P P15 1 0.9645 0.5086 0.7593 1
O O16 1 0.0141 0.4040 0.6007 1
O O17 1 0.0492 0.6533 0.4428 1
O O18 1 0.1143 0.9904 0.7405 1
O O19 1 0.1308 0.6657 0.9218 1
O O20 1 0.1398 0.3960 0.2999 1
O O21 1 0.1791 0.6355 0.2006 1
O O22 1 0.1855 0.1962 0.5974 1
O O23 1 0.2507 0.3706 0.9204 1
O O24 1 0.2571 0.1572 0.3018 1
O O25 1 0.3832 0.5610 0.6044 1
O O26 1 0.4518 0.2445 0.7780 1
O O27 1 0.4538 0.0190 0.1913 1
O O28 1 0.4624 0.2904 0.1375 1
O O29 1 0.4861 0.9321 0.7363 1
O O30 1 0.5558 0.8159 0.9241 1
O O31 1 0.5607 0.7298 0.1919 1
O O32 1 0.6127 0.3835 0.4314 1
O O33 1 0.7331 0.8424 0.7199 1
O O34 1 0.7975 0.8250 0.4281 1
O O35 1 0.7995 0.3387 0.7825 1
O O36 1 0.8321 0.6851 0.1302 1
O O37 1 0.8458 0.3335 0.1444 1
O O38 1 0.8920 0.0446 0.2971 1
O O39 1 0.9035 0.6402 0.7322 1
] | 1.512 | 0.04 | 0.3953 | 0.0456 |
MP | Mg30BSbO32 | data_[Mg30B1Sb1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5984]
_cell_length_b [8.5984]
_cell_length_c [8.5964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30BSbO32]
_chemical_formula_sum '[Mg30 B1 Sb1 O32]'
_cell_volume [635.5480]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2465 0.2480 1
Mg Mg1 8 0.2428 0.5000 0.2554 1
Mg Mg2 4 0.2406 0.2406 0.0000 1
Mg Mg3 4 0.2483 0.2483 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
B B8 1 0.0000 0.0000 0.0000 1
Sb Sb9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2508 0.2508 0.2487 1
O O11 4 0.0000 0.2522 0.5000 1
O O12 4 0.0000 0.2640 0.0000 1
O O13 4 0.0000 0.5000 0.2534 1
O O14 4 0.2394 0.5000 0.0000 1
O O15 4 0.2496 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2647 1
O O17 2 0.5000 0.5000 0.2627 1
] | 2.213 | 0.173 | 0.4777 | 0.1403 |
MP | SbS8Cl3 | data_[Sb2S16Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.5831]
_cell_length_b [9.4503]
_cell_length_c [11.5333]
_cell_angle_alpha [97.0952]
_cell_angle_beta [107.9370]
_cell_angle_gamma [109.0223]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SbS8Cl3]
_chemical_formula_sum '[Sb2 S16 Cl6]'
_cell_volume [814.9357]
_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
[
Sb Sb0 2 0.1981 0.9401 0.1497 1
S S1 2 0.0593 0.7641 0.4911 1
S S2 2 0.1132 0.6554 0.8566 1
S S3 2 0.1459 0.4925 0.1843 1
S S4 2 0.1569 0.2410 0.6534 1
S S5 2 0.2661 0.7886 0.4293 1
S S6 2 0.2735 0.5747 0.3762 1
S S7 2 0.2780 0.5358 0.8999 1
S S8 2 0.3268 0.4677 0.7426 1
Cl Cl9 2 0.2253 0.0976 0.0014 1
Cl Cl10 2 0.2475 0.1456 0.3166 1
Cl Cl11 2 0.4971 0.9577 0.2099 1
] | 2.865 | 0.0 | 0.5373 | 0.0 |
MP | CaH8(NO5)2 | data_[Ca4H32N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
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 [6.3104]
_cell_length_b [9.3041]
_cell_length_c [15.0533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0184]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaH8(NO5)2]
_chemical_formula_sum '[Ca4 H32 N8 O40]'
_cell_volume [845.1185]
_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 0.1840 0.5949 0.6351 1
H H1 4 0.0344 0.5502 0.2366 1
H H2 4 0.0827 0.1279 0.4310 1
H H3 4 0.0952 0.1136 0.7348 1
H H4 4 0.2431 0.2130 0.3880 1
H H5 4 0.3599 0.6770 0.0464 1
H H6 4 0.4123 0.0834 0.0204 1
H H7 4 0.4641 0.6159 0.3749 1
H H8 4 0.4669 0.6333 0.1503 1
N N9 4 0.0016 0.2353 0.0886 1
N N10 4 0.4538 0.6252 0.8356 1
O O11 4 0.0426 0.6189 0.4595 1
O O12 4 0.0591 0.0376 0.7740 1
O O13 4 0.0791 0.6470 0.9467 1
O O14 4 0.0845 0.1992 0.3835 1
O O15 4 0.1272 0.2271 0.1707 1
O O16 4 0.3499 0.7371 0.7970 1
O O17 4 0.4426 0.7175 0.1072 1
O O18 4 0.4462 0.0427 0.0826 1
O O19 4 0.4506 0.1191 0.5797 1
O O20 4 0.4539 0.5168 0.7822 1
] | 3.555 | 0.018 | 0.589 | 0.0243 |
MP | Mg(PtO2)3 | data_[Mg2Pt6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.1756]
_cell_length_b [10.0226]
_cell_length_c [3.2382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Mg(PtO2)3]
_chemical_formula_sum '[Mg2 Pt6 O12]'
_cell_volume [232.8813]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.5000 0.0000 1
Pt Pt1 4 0.2500 0.2500 0.5000 1
Pt Pt2 2 0.0000 0.0000 0.0000 1
O O3 8 0.2131 0.1269 0.0000 1
O O4 4 0.0000 0.3530 0.5000 1
] | 0.298 | 0.0 | 0.1441 | 0.0 |
MP | NaCu3Te2 | data_[Na3Cu9Te6]
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
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2770]
_cell_length_b [4.2770]
_cell_length_c [23.7429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaCu3Te2]
_chemical_formula_sum '[Na3 Cu9 Te6]'
_cell_volume [376.1291]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
Cu Cu1 6 0.0000 0.0000 0.3673 1
Cu Cu2 3 0.0000 0.0000 0.0000 1
Te Te3 6 0.0000 0.0000 0.2534 1
] | 0.124 | 0.033 | 0.0758 | 0.0392 |
MP | InSnCl3 | data_[In2Sn2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.1018]
_cell_length_b [7.9332]
_cell_length_c [5.7765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9056]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [InSnCl3]
_chemical_formula_sum '[In2 Sn2 Cl6]'
_cell_volume [371.0706]
_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
[
In In0 2 0.0889 0.0000 0.0804 1
Sn Sn1 2 0.4885 0.0000 0.4692 1
Cl Cl2 4 0.2368 0.2291 0.4407 1
Cl Cl3 2 0.4553 0.0000 0.0118 1
] | 2.079 | 0.02 | 0.4637 | 0.0264 |
MP | NaNd4I7N2 | data_[Na4Nd16I28N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [14.4838]
_cell_length_b [11.2090]
_cell_length_c [12.1178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NaNd4I7N2]
_chemical_formula_sum '[Na4 Nd16 I28 N8]'
_cell_volume [1967.3163]
_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 0.0971 0.9512 0.7541 1
Nd Nd1 4 0.0817 0.6231 0.0839 1
Nd Nd2 4 0.0841 0.3780 0.3184 1
Nd Nd3 4 0.0867 0.6017 0.5624 1
Nd Nd4 4 0.1000 0.4170 0.8253 1
I I5 4 0.0142 0.1529 0.4606 1
I I6 4 0.0225 0.8098 0.2914 1
I I7 4 0.0469 0.1836 0.1155 1
I I8 4 0.2047 0.6871 0.7949 1
I I9 4 0.2239 0.3685 0.5988 1
I I10 4 0.2303 0.5922 0.3372 1
I I11 4 0.2455 0.4357 0.0380 1
N N12 4 0.0028 0.5048 0.6971 1
N N13 4 0.0030 0.5157 0.9478 1
] | 2.731 | 0.0 | 0.5261 | 0.0 |
MP | Ba2CaWN4 | data_[Ba32Ca16W16N64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [10.9541]
_cell_length_b [12.1084]
_cell_length_c [18.0792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ba2CaWN4]
_chemical_formula_sum '[Ba32 Ca16 W16 N64]'
_cell_volume [2397.9569]
_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
[
Ba Ba0 16 0.0000 0.0000 0.1115 1
Ba Ba1 16 0.0699 0.2500 0.7500 1
Ca Ca2 16 0.0000 0.0000 0.3384 1
W W3 16 0.0000 0.2427 0.0000 1
N N4 32 0.0094 0.1666 0.5848 1
N N5 32 0.1103 0.4011 0.2580 1
] | 1.849 | 0.004 | 0.4379 | 0.0073 |
MP | Ta2Ge2O7 | data_[Ta8Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8971]
_cell_length_b [27.0572]
_cell_length_c [5.7917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ta2Ge2O7]
_chemical_formula_sum '[Ta8 Ge8 O28]'
_cell_volume [610.7021]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0532 0.2679 1
Ta Ta1 4 0.0000 0.1595 0.7296 1
Ge Ge2 4 0.0000 0.2712 0.7650 1
Ge Ge3 4 0.0000 0.4336 0.3297 1
O O4 4 0.0000 0.0038 0.4909 1
O O5 4 0.0000 0.0956 0.9433 1
O O6 4 0.0000 0.1092 0.4578 1
O O7 4 0.0000 0.2102 0.9623 1
O O8 4 0.0000 0.2150 0.5177 1
O O9 4 0.0000 0.3560 0.2508 1
O O10 4 0.0000 0.4458 0.6813 1
] | 2.402 | 0.128 | 0.4964 | 0.112 |
MP | Nd2PbSe4 | data_[Nd8Pb4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.0584]
_cell_length_b [9.0584]
_cell_length_c [9.0405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Nd2PbSe4]
_chemical_formula_sum '[Nd8 Pb4 Se16]'
_cell_volume [741.8103]
_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
[
Nd Nd0 8 0.1310 0.7500 0.1250 1
Pb Pb1 4 0.0000 0.0000 0.5000 1
Se Se2 16 0.0752 0.6726 0.4426 1
] | 1.775 | 0.025 | 0.4291 | 0.0315 |
MP | Y2Cd3N4 | data_[Y8Cd12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.4407]
_cell_length_b [9.8268]
_cell_length_c [4.9423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Y2Cd3N4]
_chemical_formula_sum '[Y8 Cd12 N16]'
_cell_volume [554.3655]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.1102 0.3688 0.5199 1
Cd Cd1 8 0.2011 0.1161 0.9380 1
Cd Cd2 4 0.0000 0.0967 0.2500 1
N N3 8 0.0974 0.3803 0.0049 1
N N4 8 0.1671 0.1243 0.4667 1
] | 0.03 | 0.365 | 0.0252 | 0.2393 |
MP | Li2Si3H30(C5N2)2 | data_[Li16Si24H240C80N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.1338]
_cell_length_b [15.7659]
_cell_length_c [14.4662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Si3H30(C5N2)2]
_chemical_formula_sum '[Li16 Si24 H240 C80 N32]'
_cell_volume [4496.8237]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0027 0.1605 0.1666 1
Li Li1 8 0.0544 0.2931 0.3501 1
Si Si2 8 0.0261 0.2933 0.9965 1
Si Si3 8 0.1055 0.2574 0.2007 1
Si Si4 8 0.1290 0.0955 0.3313 1
H H5 8 0.0085 0.1472 0.9238 1
H H6 8 0.0259 0.2240 0.8421 1
H H7 8 0.0368 0.0440 0.4153 1
H H8 8 0.0561 0.4310 0.1654 1
H H9 8 0.0653 0.3970 0.8907 1
H H10 8 0.0669 0.0219 0.7302 1
H H11 8 0.0701 0.3467 0.6250 1
H H12 8 0.0765 0.4413 0.0060 1
H H13 8 0.0788 0.3845 0.5128 1
H H14 8 0.0846 0.4806 0.2778 1
H H15 8 0.0931 0.1826 0.9292 1
H H16 8 0.0936 0.1158 0.4887 1
H H17 8 0.1011 0.2775 0.5472 1
H H18 8 0.1181 0.0098 0.4701 1
H H19 8 0.1349 0.3646 0.9799 1
H H20 8 0.1419 0.4655 0.2005 1
H H21 8 0.1421 0.0590 0.8040 1
H H22 8 0.1467 0.0030 0.6991 1
H H23 8 0.1567 0.1123 0.1241 1
H H24 8 0.1608 0.4069 0.4018 1
H H25 8 0.1892 0.3018 0.3822 1
H H26 8 0.1969 0.1700 0.0447 1
H H27 8 0.2143 0.2248 0.8029 1
H H28 8 0.2187 0.3905 0.3264 1
H H29 8 0.2274 0.3605 0.1940 1
H H30 8 0.2343 0.1635 0.4274 1
H H31 8 0.2394 0.3135 0.0871 1
H H32 8 0.2416 0.0514 0.4223 1
H H33 8 0.2455 0.1333 0.1541 1
H H34 8 0.2483 0.3855 0.6758 1
C C35 8 0.0398 0.2030 0.9162 1
C C36 8 0.0644 0.3287 0.5502 1
C C37 8 0.0811 0.3826 0.9666 1
C C38 8 0.0902 0.0651 0.4357 1
C C39 8 0.0987 0.4366 0.2256 1
C C40 8 0.1203 0.0056 0.7586 1
C C41 8 0.1739 0.3631 0.3486 1
C C42 8 0.1956 0.1602 0.1203 1
C C43 8 0.2228 0.1082 0.3806 1
C C44 8 0.2354 0.2999 0.1612 1
N N45 8 0.0343 0.2676 0.1134 1
N N46 8 0.0846 0.1815 0.2772 1
N N47 8 0.1159 0.3535 0.2694 1
N N48 8 0.1826 0.2386 0.1660 1
] | 3.067 | 0.12 | 0.5535 | 0.1067 |
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