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 | Na11B21(BrO18)2 | data_[Na44B84Br8O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.9062]
_cell_length_b [9.0458]
_cell_length_c [24.4048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9494]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na11B21(BrO18)2]
_chemical_formula_sum '[Na44 B84 Br8 O144]'
_cell_volume [3447.5579]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0234 0.4987 0.3421 1
Na Na1 8 0.0764 0.4035 0.4959 1
Na Na2 8 0.1013 0.0092 0.4902 1
Na Na3 8 0.1085 0.1187 0.6569 1
Na Na4 8 0.1525 0.1247 0.8425 1
Na Na5 4 0.2500 0.2500 0.0000 1
B B6 8 0.0354 0.1641 0.2980 1
B B7 8 0.0453 0.2136 0.0832 1
B B8 8 0.0801 0.3298 0.7484 1
B B9 8 0.1104 0.2248 0.3990 1
B B10 8 0.1677 0.3909 0.1067 1
B B11 8 0.1821 0.4937 0.7071 1
B B12 8 0.1953 0.1183 0.0931 1
B B13 8 0.2164 0.4391 0.8058 1
B B14 8 0.2350 0.3937 0.4352 1
B B15 8 0.2372 0.3690 0.5775 1
B B16 4 0.0000 0.0846 0.7500 1
Br Br17 8 0.0425 0.2703 0.9394 1
O O18 8 0.0285 0.0140 0.3012 1
O O19 8 0.0426 0.1854 0.4307 1
O O20 8 0.0727 0.1710 0.7410 1
O O21 8 0.0740 0.3539 0.0978 1
O O22 8 0.0753 0.2521 0.3410 1
O O23 8 0.0991 0.0969 0.0788 1
O O24 8 0.1156 0.3942 0.6999 1
O O25 8 0.1420 0.3617 0.8033 1
O O26 8 0.1490 0.3681 0.4225 1
O O27 8 0.1752 0.4738 0.5723 1
O O28 8 0.1762 0.1044 0.4076 1
O O29 8 0.2038 0.4229 0.1654 1
O O30 8 0.2073 0.2245 0.5625 1
O O31 8 0.2177 0.2710 0.0884 1
O O32 8 0.2225 0.0428 0.1468 1
O O33 8 0.2322 0.0318 0.0495 1
O O34 8 0.2346 0.4876 0.2593 1
O O35 4 0.0000 0.2415 0.2500 1
O O36 4 0.0000 0.4038 0.7500 1
] | 4.509 | 0.003 | 0.6473 | 0.0058 |
MP | La2MnRhO6 | data_[La4Mn2Rh2O12]
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
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6480]
_cell_length_b [5.8202]
_cell_length_c [9.5021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3376]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2MnRhO6]
_chemical_formula_sum '[La4 Mn2 Rh2 O12]'
_cell_volume [254.8096]
_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 0.2352 0.0552 0.7492 1
Mn Mn1 2 0.5000 0.0000 0.5000 1
Rh Rh2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1533 0.2042 0.4538 1
O O4 4 0.2499 0.7039 0.4520 1
O O5 4 0.3493 0.0279 0.2562 1
] | 0.378 | 0.114 | 0.1699 | 0.1026 |
MP | C3N4 | data_[C3N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [3.4568]
_cell_length_b [3.4568]
_cell_length_c [3.4568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [C3N4]
_chemical_formula_sum '[C3 N4]'
_cell_volume [41.3057]
_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
[
C C0 3 0.0000 0.0000 0.5000 1
N N1 4 0.2457 0.2457 0.7543 1
] | 2.477 | 0.499 | 0.5034 | 0.2954 |
MP | LiV2F7 | data_[Li4V8F28]
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 [Imma]
_cell_length_a [7.5383]
_cell_length_b [10.7504]
_cell_length_c [7.1257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiV2F7]
_chemical_formula_sum '[Li4 V8 F28]'
_cell_volume [577.4632]
_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 0.0000 0.0000 0.5000 1
V V2 4 0.2500 0.2500 0.2500 1
F F3 16 0.1975 0.1211 0.4363 1
F F4 8 0.0000 0.0499 0.7555 1
F F5 4 0.0000 0.2500 0.1555 1
] | 1.848 | 0.047 | 0.4378 | 0.0518 |
MP | Ca(AuF6)2 | data_[Ca1Au2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [5.7325]
_cell_length_b [5.7325]
_cell_length_c [7.7391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ca(AuF6)2]
_chemical_formula_sum '[Ca1 Au2 F12]'
_cell_volume [254.3201]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Au Au1 2 0.0000 0.5000 0.2414 1
F F2 8 0.2225 0.2427 0.2266 1
F F3 2 0.0000 0.5000 0.4904 1
F F4 2 0.0000 0.5000 0.9879 1
] | 1.53 | 0.0 | 0.3977 | 0.0 |
MP | LiNi2P4H3O14 | data_[Li4Ni8P16H12O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.0366]
_cell_length_b [12.9779]
_cell_length_c [8.8855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiNi2P4H3O14]
_chemical_formula_sum '[Li4 Ni8 P16 H12 O56]'
_cell_volume [1064.8577]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0041 0.3602 0.2573 1
Ni Ni1 4 0.0003 0.4049 0.7487 1
Ni Ni2 4 0.2522 0.2507 0.9970 1
P P3 4 0.0705 0.2153 0.5651 1
P P4 4 0.2214 0.4556 0.1831 1
P P5 4 0.2779 0.0458 0.8146 1
P P6 4 0.4321 0.2882 0.4284 1
H H7 4 0.1656 0.1038 0.2100 1
H H8 4 0.2760 0.2507 0.5093 1
H H9 4 0.3363 0.3950 0.7927 1
O O10 4 0.0917 0.1867 0.0385 1
O O11 4 0.0971 0.4719 0.2067 1
O O12 4 0.1139 0.2825 0.7302 1
O O13 4 0.1200 0.2600 0.4490 1
O O14 4 0.1577 0.1082 0.6431 1
O O15 4 0.1810 0.3937 0.0163 1
O O16 4 0.2020 0.0552 0.3150 1
O O17 4 0.2998 0.4444 0.6872 1
O O18 4 0.3194 0.1065 0.9834 1
O O19 4 0.3422 0.3924 0.3567 1
O O20 4 0.3853 0.2181 0.2678 1
O O21 4 0.3860 0.2433 0.5543 1
O O22 4 0.4034 0.0280 0.7935 1
O O23 4 0.4100 0.3136 0.9598 1
] | 4.317 | 0.0 | 0.6366 | 0.0 |
MP | LiMn2(PO4)2 | data_[Li4Mn8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.6671]
_cell_length_b [5.1943]
_cell_length_c [17.0370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiMn2(PO4)2]
_chemical_formula_sum '[Li4 Mn8 P8 O32]'
_cell_volume [756.2523]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0019 0.3267 0.7487 1
Li Li1 2 0.6103 0.1651 0.0090 1
Mn Mn2 2 0.3731 0.3230 0.8686 1
Mn Mn3 2 0.4665 0.1961 0.6388 1
Mn Mn4 2 0.8812 0.3169 0.3850 1
Mn Mn5 2 0.9761 0.1677 0.1257 1
P P6 2 0.1752 0.1790 0.3105 1
P P7 2 0.2976 0.3127 0.0628 1
P P8 2 0.6931 0.1787 0.8199 1
P P9 2 0.7869 0.3255 0.5708 1
O O10 2 0.0659 0.3008 0.2387 1
O O11 2 0.0949 0.2327 0.3857 1
O O12 2 0.1255 0.2295 0.0484 1
O O13 2 0.1917 0.1151 0.7982 1
O O14 2 0.2965 0.3922 0.5851 1
O O15 2 0.3361 0.3087 0.3283 1
O O16 2 0.3789 0.2733 0.9898 1
O O17 2 0.3935 0.1666 0.1345 1
O O18 2 0.5700 0.2506 0.7461 1
O O19 2 0.6137 0.2280 0.8933 1
O O20 2 0.6226 0.1945 0.5658 1
O O21 2 0.7385 0.1071 0.3106 1
O O22 2 0.7735 0.3797 0.0803 1
O O23 2 0.8400 0.2488 0.4921 1
O O24 2 0.8442 0.3427 0.8244 1
O O25 2 0.9034 0.2100 0.6413 1
] | 0.143 | 0.061 | 0.0844 | 0.0635 |
MP | H4Pd(NO4)2 | data_[H16Pd4N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [4.9907]
_cell_length_b [10.8970]
_cell_length_c [12.1346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H4Pd(NO4)2]
_chemical_formula_sum '[H16 Pd4 N8 O32]'
_cell_volume [659.9280]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1222 0.5263 0.1402 1
H H1 8 0.1833 0.1456 0.1521 1
Pd Pd2 4 0.0000 0.0000 0.0000 1
N N3 8 0.1537 0.6740 0.8854 1
O O4 8 0.0540 0.2000 0.6670 1
O O5 8 0.1792 0.2477 0.9191 1
O O6 8 0.1861 0.5536 0.9052 1
O O7 8 0.1895 0.0548 0.1433 1
] | 1.552 | 0.011 | 0.4007 | 0.0164 |
MP | Sr3Ti2O7 | data_[Sr6Ti4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9409]
_cell_length_b [3.9409]
_cell_length_c [20.5119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr3Ti2O7]
_chemical_formula_sum '[Sr6 Ti4 O14]'
_cell_volume [318.5651]
_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 0.3157 1
Sr Sr1 2 0.0000 0.0000 0.5000 1
Ti Ti2 4 0.0000 0.0000 0.0978 1
O O3 8 0.0000 0.5000 0.0963 1
O O4 4 0.0000 0.0000 0.1938 1
O O5 2 0.0000 0.0000 0.0000 1
] | 1.84 | 0.0 | 0.4369 | 0.0 |
MP | Al2P2H9NO11 | data_[Al8P8H36N4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
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 [9.6477]
_cell_length_b [9.6642]
_cell_length_c [11.9716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.7993]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al2P2H9NO11]
_chemical_formula_sum '[Al8 P8 H36 N4 O44]'
_cell_volume [881.9821]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0128 0.0360 0.6278 1
Al Al1 4 0.2930 0.7307 0.6852 1
P P2 4 0.1594 0.6919 0.3646 1
P P3 4 0.3492 0.0355 0.6511 1
H H4 4 0.0392 0.2002 0.4802 1
H H5 4 0.0924 0.5402 0.6891 1
H H6 4 0.1652 0.0128 0.1034 1
H H7 4 0.1925 0.0856 0.9587 1
H H8 4 0.3115 0.1348 0.4132 1
H H9 4 0.3216 0.2221 0.8317 1
H H10 4 0.3493 0.1341 0.1139 1
H H11 4 0.4392 0.1389 0.3577 1
H H12 4 0.4981 0.2296 0.4988 1
N N13 4 0.3899 0.1948 0.4000 1
O O14 4 0.0155 0.6972 0.8046 1
O O15 4 0.0579 0.6348 0.0544 1
O O16 4 0.0698 0.5506 0.2923 1
O O17 4 0.1500 0.5692 0.6478 1
O O18 4 0.2200 0.1344 0.0422 1
O O19 4 0.2237 0.0244 0.4862 1
O O20 4 0.2447 0.0867 0.7032 1
O O21 4 0.2653 0.6770 0.5248 1
O O22 4 0.2909 0.7280 0.3353 1
O O23 4 0.4264 0.6109 0.2142 1
O O24 4 0.4984 0.1327 0.6945 1
] | 5.399 | 0.012 | 0.6924 | 0.0176 |
MP | HI(ClO)4 | data_[H2I2Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
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 [8.6255]
_cell_length_b [5.7118]
_cell_length_c [10.5328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7185]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HI(ClO)4]
_chemical_formula_sum '[H2 I2 Cl8 O8]'
_cell_volume [517.1696]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.5000 0.0000 0.5000 1
I I1 2 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.0767 0.1662 0.6435 1
Cl Cl3 4 0.2718 0.5264 0.4408 1
O O4 4 0.4290 0.5660 0.8108 1
O O5 4 0.4866 0.5592 0.1110 1
] | 0.01 | 0.523 | 0.0106 | 0.3046 |
MP | BaGaSnH | data_[Ba1Ga1Sn1H1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.6093]
_cell_length_b [4.6093]
_cell_length_c [5.3981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [BaGaSnH]
_chemical_formula_sum '[Ba1 Ga1 Sn1 H1]'
_cell_volume [99.3226]
_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 0.3333 0.6667 0.0001 1
Ga Ga1 1 0.0000 0.0000 0.5867 1
Sn Sn2 1 0.6667 0.3333 0.4593 1
H H3 1 0.0000 0.0000 0.9102 1
] | 0.052 | 0.0 | 0.0389 | 0.0 |
MP | Ca3MgFe2(CO3)6 | data_[Ca3Mg1Fe2C6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [4.8948]
_cell_length_b [4.8948]
_cell_length_c [16.2063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Ca3MgFe2(CO3)6]
_chemical_formula_sum '[Ca3 Mg1 Fe2 C6 O18]'
_cell_volume [336.2669]
_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 2 0.3333 0.6667 0.1665 1
Ca Ca1 1 0.0000 0.0000 0.5000 1
Mg Mg2 1 0.0000 0.0000 0.0000 1
Fe Fe3 2 0.3333 0.6667 0.6667 1
C C4 2 0.0000 0.0000 0.2563 1
C C5 2 0.3333 0.6667 0.9233 1
C C6 2 0.3333 0.6667 0.4104 1
O O7 6 0.0262 0.2776 0.7449 1
O O8 6 0.0557 0.4154 0.4116 1
O O9 6 0.0849 0.6982 0.9224 1
] | 3.82 | 0.002 | 0.6065 | 0.0042 |
MP | CSe(ClF)3 | data_[C16Se16Cl48F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.7399]
_cell_length_b [19.5301]
_cell_length_c [19.6902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CSe(ClF)3]
_chemical_formula_sum '[C16 Se16 Cl48 F48]'
_cell_volume [2976.3785]
_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
[
Se Se0 8 0.0897 0.2427 0.3426 1
Se Se1 8 0.0922 0.5664 0.6582 1
C C2 8 0.0953 0.6974 0.0895 1
C C3 8 0.1788 0.0769 0.5967 1
Cl Cl4 8 0.0156 0.0273 0.0993 1
Cl Cl5 8 0.0566 0.1592 0.2670 1
Cl Cl6 8 0.0840 0.1443 0.9221 1
Cl Cl7 8 0.1446 0.6835 0.7222 1
Cl Cl8 8 0.1953 0.6929 0.4013 1
Cl Cl9 8 0.2470 0.5101 0.7393 1
F F10 8 0.0598 0.7177 0.0261 1
F F11 8 0.0812 0.1273 0.6218 1
F F12 8 0.0818 0.6292 0.0933 1
F F13 8 0.0912 0.0179 0.5983 1
F F14 8 0.2252 0.0908 0.5327 1
F F15 8 0.2458 0.2169 0.1073 1
] | 2.93 | 0.114 | 0.5426 | 0.1026 |
MP | V2H2O5 | data_[V4H4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8389]
_cell_length_b [3.0597]
_cell_length_c [5.0211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5097]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [V2H2O5]
_chemical_formula_sum '[V4 H4 O10]'
_cell_volume [181.8720]
_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 4 0.1459 0.0000 0.3939 1
H H1 4 0.1457 0.5000 0.9472 1
O O2 4 0.1331 0.5000 0.1463 1
O O3 4 0.1875 0.5000 0.6396 1
O O4 2 0.0000 0.0000 0.5000 1
] | 1.344 | 0.056 | 0.3713 | 0.0594 |
MP | Li3Fe3(WO6)2 | data_[Li12Fe12W8O48]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0390]
_cell_length_b [9.3430]
_cell_length_c [15.2644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Fe3(WO6)2]
_chemical_formula_sum '[Li12 Fe12 W8 O48]'
_cell_volume [1060.4007]
_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 0.0006 0.2212 0.8177 1
Li Li1 4 0.2781 0.5151 0.3475 1
Li Li2 4 0.3648 0.5870 0.7986 1
Fe Fe3 4 0.0234 0.1213 0.1327 1
Fe Fe4 4 0.2641 0.6178 0.1491 1
Fe Fe5 4 0.4568 0.2459 0.4868 1
W W6 4 0.1271 0.5287 0.8779 1
W W7 4 0.3642 0.5181 0.6109 1
O O8 4 0.0069 0.2045 0.6886 1
O O9 4 0.1091 0.5759 0.1940 1
O O10 4 0.1127 0.5176 0.7416 1
O O11 4 0.1488 0.5704 0.0039 1
O O12 4 0.1784 0.1046 0.0887 1
O O13 4 0.2197 0.5548 0.4571 1
O O14 4 0.2251 0.1636 0.4180 1
O O15 4 0.2755 0.6792 0.6501 1
O O16 4 0.3601 0.6097 0.9304 1
O O17 4 0.4534 0.1454 0.8827 1
O O18 4 0.4820 0.5171 0.2336 1
O O19 4 0.4990 0.1359 0.1005 1
] | 2.298 | 0.08 | 0.4863 | 0.0783 |
MP | B10H13Br | data_[B40H52Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.7635]
_cell_length_b [7.8124]
_cell_length_c [11.5094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2124]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B10H13Br]
_chemical_formula_sum '[B40 H52 Br4]'
_cell_volume [1038.3155]
_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
[
B B0 4 0.0913 0.7354 0.9132 1
B B1 4 0.1425 0.6530 0.3159 1
B B2 4 0.1579 0.5312 0.4496 1
B B3 4 0.1663 0.6227 0.8356 1
B B4 4 0.1855 0.5585 0.9866 1
B B5 4 0.2696 0.5275 0.3942 1
B B6 4 0.2803 0.7393 0.3459 1
B B7 4 0.3082 0.5200 0.5567 1
B B8 4 0.3104 0.5960 0.9586 1
B B9 4 0.3785 0.6723 0.4987 1
H H10 4 0.0086 0.2228 0.6081 1
H H11 4 0.0701 0.5993 0.2170 1
H H12 4 0.0960 0.0866 0.9432 1
H H13 4 0.1227 0.5290 0.7458 1
H H14 4 0.1462 0.6862 0.0350 1
H H15 4 0.1604 0.0716 0.5225 1
H H16 4 0.2124 0.5708 0.5721 1
H H17 4 0.2886 0.0913 0.8410 1
H H18 4 0.2970 0.5875 0.0667 1
H H19 4 0.3234 0.7435 0.7723 1
H H20 4 0.3637 0.6703 0.6053 1
H H21 4 0.3743 0.0192 0.4669 1
H H22 4 0.4799 0.6597 0.5314 1
Br Br23 4 0.3851 0.1556 0.1832 1
] | 3.336 | 0.0 | 0.5736 | 0.0 |
MP | Li3Cr2P4HO14 | data_[Li3Cr2P4H1O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1950]
_cell_length_b [5.2646]
_cell_length_c [12.4732]
_cell_angle_alpha [100.6639]
_cell_angle_beta [90.3488]
_cell_angle_gamma [117.7998]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Cr2P4HO14]
_chemical_formula_sum '[Li3 Cr2 P4 H1 O14]'
_cell_volume [294.8735]
_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 0.2065 0.8149 0.9969 1
Li Li1 1 0.0000 0.5000 0.5000 1
Cr Cr2 2 0.1976 0.7258 0.7630 1
P P3 2 0.2916 0.2106 0.6256 1
P P4 2 0.4673 0.5720 0.1435 1
H H5 1 0.5000 0.0000 0.5000 1
O O6 2 0.0973 0.9065 0.6492 1
O O7 2 0.1359 0.3964 0.6284 1
O O8 2 0.1619 0.3448 0.0928 1
O O9 2 0.3023 0.5330 0.8748 1
O O10 2 0.4362 0.1238 0.8856 1
O O11 2 0.4394 0.6166 0.2750 1
O O12 2 0.4445 0.2005 0.5219 1
] | 3.283 | 0.063 | 0.5698 | 0.0651 |
MP | Tb2VFeO6 | data_[Tb4V2Fe2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3607]
_cell_length_b [5.6719]
_cell_length_c [9.4123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tb2VFeO6]
_chemical_formula_sum '[Tb4 V2 Fe2 O12]'
_cell_volume [235.0773]
_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
[
Tb Tb0 4 0.2701 0.0696 0.2503 1
V V1 2 0.0000 0.0000 0.5000 1
Fe Fe2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1374 0.0403 0.7512 1
O O4 4 0.2479 0.6964 0.5571 1
O O5 4 0.3701 0.1974 0.5580 1
] | 1.399 | 0.0 | 0.3794 | 0.0 |
MP | ErCo(CN)6 | data_[Er2Co2C12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.4033]
_cell_length_b [7.4033]
_cell_length_c [13.0000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ErCo(CN)6]
_chemical_formula_sum '[Er2 Co2 C12 N12]'
_cell_volume [617.0537]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.3333 0.6667 0.2500 1
Co Co1 2 0.0000 0.0000 0.0000 1
C C2 12 0.1185 0.2371 0.0836 1
N N3 12 0.1919 0.3838 0.1371 1
] | 4.294 | 0.042 | 0.6352 | 0.0474 |
MP | Cr6P7O24 | data_[Cr12P14O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3248]
_cell_length_b [27.7376]
_cell_length_c [6.4532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cr6P7O24]
_chemical_formula_sum '[Cr12 P14 O48]'
_cell_volume [911.7198]
_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
[
Cr Cr0 4 0.1428 0.6849 0.2878 1
Cr Cr1 4 0.1930 0.0976 0.0725 1
Cr Cr2 4 0.1983 0.5473 0.6926 1
P P3 4 0.2807 0.6698 0.8227 1
P P4 4 0.3027 0.1103 0.6121 1
P P5 4 0.3097 0.5278 0.2092 1
P P6 2 0.4331 0.2500 0.8924 1
O O7 4 0.0957 0.6679 0.9671 1
O O8 4 0.1228 0.1248 0.7527 1
O O9 4 0.1301 0.5492 0.9957 1
O O10 4 0.1363 0.0931 0.3858 1
O O11 4 0.1488 0.6913 0.6022 1
O O12 4 0.1681 0.5285 0.3819 1
O O13 4 0.4218 0.0216 0.1791 1
O O14 4 0.4256 0.6221 0.8192 1
O O15 4 0.4329 0.0612 0.7288 1
O O16 4 0.4760 0.2050 0.0492 1
O O17 4 0.4939 0.6473 0.3917 1
O O18 2 0.1414 0.2500 0.7674 1
O O19 2 0.3632 0.7500 0.2361 1
] | 0.16 | 0.021 | 0.0918 | 0.0275 |
MP | NaCO2 | data_[Na4C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.2858]
_cell_length_b [6.9113]
_cell_length_c [6.3201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1364]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaCO2]
_chemical_formula_sum '[Na4 C4 O8]'
_cell_volume [248.5637]
_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 0.0000 0.1437 0.7500 1
C C1 4 0.0000 0.2705 0.2500 1
O O2 8 0.1405 0.1941 0.1813 1
] | 0.058 | 0.414 | 0.0423 | 0.2608 |
MP | NaSr2Nb5O15 | data_[Na4Sr8Nb20O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [17.8430]
_cell_length_b [17.8596]
_cell_length_c [4.0786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [NaSr2Nb5O15]
_chemical_formula_sum '[Na4 Sr8 Nb20 O60]'
_cell_volume [1299.7273]
_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 0.1708 0.5000 0.0078 1
Sr Sr1 4 0.0000 0.1727 0.9985 1
Sr Sr2 4 0.2500 0.2500 0.9546 1
Nb Nb3 8 0.1057 0.3178 0.4615 1
Nb Nb4 8 0.1839 0.1055 0.4617 1
Nb Nb5 2 0.0000 0.0000 0.4745 1
Nb Nb6 2 0.0000 0.5000 0.4773 1
O O7 8 0.0748 0.0827 0.4112 1
O O8 8 0.0800 0.4220 0.4133 1
O O9 8 0.1075 0.3078 0.9192 1
O O10 8 0.1481 0.2126 0.4062 1
O O11 8 0.1881 0.1108 0.9175 1
O O12 8 0.2140 0.3482 0.4142 1
O O13 4 0.0000 0.2733 0.4184 1
O O14 4 0.2191 0.0000 0.4079 1
O O15 2 0.0000 0.0000 0.9255 1
O O16 2 0.0000 0.5000 0.9237 1
] | 2.362 | 0.053 | 0.4925 | 0.0569 |
MP | LiFeSO4F | data_[Li2Fe2S2O8F2]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2524]
_cell_length_b [5.5965]
_cell_length_c [7.4030]
_cell_angle_alpha [107.2483]
_cell_angle_beta [107.2924]
_cell_angle_gamma [97.0660]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFeSO4F]
_chemical_formula_sum '[Li2 Fe2 S2 O8 F2]'
_cell_volume [193.0349]
_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 0.2637 0.6212 0.7865 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
Fe Fe2 1 0.0000 0.0000 0.5000 1
S S3 2 0.3251 0.6323 0.2446 1
O O4 2 0.1060 0.6509 0.3360 1
O O5 2 0.2720 0.7551 0.0876 1
O O6 2 0.3247 0.3556 0.1487 1
O O7 2 0.4006 0.2471 0.5986 1
F F8 2 0.1172 0.9082 0.7545 1
] | 1.369 | 0.007 | 0.375 | 0.0115 |
MP | Ba5Y2ZrAl2O13 | data_[Ba10Y4Zr2Al4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0483]
_cell_length_b [6.0483]
_cell_length_c [25.3338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba5Y2ZrAl2O13]
_chemical_formula_sum '[Ba10 Y4 Zr2 Al4 O26]'
_cell_volume [802.5862]
_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 4 0.0000 0.0000 0.1368 1
Ba Ba1 4 0.3333 0.6667 0.5414 1
Ba Ba2 2 0.3333 0.6667 0.2500 1
Y Y3 4 0.3333 0.6667 0.1042 1
Zr Zr4 2 0.0000 0.0000 0.0000 1
Al Al5 4 0.3333 0.6667 0.6813 1
O O6 12 0.0115 0.5058 0.6587 1
O O7 12 0.1622 0.3244 0.0501 1
O O8 2 0.3333 0.6667 0.7500 1
] | 2.623 | 0.009 | 0.5167 | 0.014 |
MP | Ba(LuS2)2 | data_[Ba4Lu8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.2293]
_cell_length_b [3.9918]
_cell_length_c [14.3810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(LuS2)2]
_chemical_formula_sum '[Ba4 Lu8 S16]'
_cell_volume [702.0411]
_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 0.2414 0.7500 0.6629 1
Lu Lu1 4 0.0655 0.7500 0.8917 1
Lu Lu2 4 0.0782 0.7500 0.3991 1
S S3 4 0.0236 0.2500 0.2831 1
S S4 4 0.0802 0.7500 0.0763 1
S S5 4 0.1218 0.2500 0.5225 1
S S6 4 0.2071 0.2500 0.8419 1
] | 1.748 | 0.0 | 0.4258 | 0.0 |
MP | LiSbWO7 | data_[Li4Sb4W4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3766]
_cell_length_b [7.4472]
_cell_length_c [10.3115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiSbWO7]
_chemical_formula_sum '[Li4 Sb4 W4 O28]'
_cell_volume [566.4625]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Sb Sb1 4 0.2500 0.2500 0.7500 1
W W2 4 0.0000 0.0000 0.0000 1
O O3 16 0.1895 0.0578 0.8765 1
O O4 4 0.0000 0.2500 0.0550 1
O O5 4 0.0000 0.2500 0.4432 1
O O6 4 0.0000 0.2500 0.6687 1
] | 0.205 | 0.228 | 0.1101 | 0.1716 |
MP | K3NaCe(CO5)3 | data_[K6Na2Ce2C6O30]
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
Ce 1.1200 1.8500 1.0800
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2934]
_cell_length_b [9.6755]
_cell_length_c [10.3603]
_cell_angle_alpha [99.5039]
_cell_angle_beta [99.0387]
_cell_angle_gamma [109.2287]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K3NaCe(CO5)3]
_chemical_formula_sum '[K6 Na2 Ce2 C6 O30]'
_cell_volume [753.9596]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.1726 0.3297 0.4061 1
K K1 2 0.2765 0.2238 0.9789 1
K K2 2 0.3976 0.0052 0.6507 1
Na Na3 2 0.2363 0.6102 0.7369 1
Ce Ce4 2 0.1795 0.6439 0.1605 1
C C5 2 0.1766 0.6911 0.4371 1
C C6 2 0.1817 0.9452 0.1583 1
C C7 2 0.4818 0.5719 0.2305 1
O O8 2 0.0468 0.8301 0.1599 1
O O9 2 0.0511 0.0634 0.5329 1
O O10 2 0.0551 0.5787 0.3452 1
O O11 2 0.0688 0.6085 0.9210 1
O O12 2 0.0782 0.9301 0.7906 1
O O13 2 0.1429 0.4993 0.9354 1
O O14 2 0.1750 0.7119 0.5606 1
O O15 2 0.1827 0.0797 0.1749 1
O O16 2 0.2990 0.7795 0.3902 1
O O17 2 0.3202 0.9152 0.1389 1
O O18 2 0.3211 0.4768 0.2199 1
O O19 2 0.3676 0.1526 0.4249 1
O O20 2 0.3829 0.4502 0.7198 1
O O21 2 0.4723 0.8651 0.8751 1
O O22 2 0.4871 0.6926 0.1839 1
] | 0.015 | 0.514 | 0.0146 | 0.3012 |
MP | DyB4Mo | data_[Dy4B16Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
B 2.0400 0.8500 0.4100
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [6.0299]
_cell_length_b [11.6537]
_cell_length_c [3.6250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [DyB4Mo]
_chemical_formula_sum '[Dy4 B16 Mo4]'
_cell_volume [254.7338]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1270 0.1499 0.0000 1
B B1 4 0.0233 0.6936 0.5000 1
B B2 4 0.1141 0.5475 0.5000 1
B B3 4 0.1331 0.9681 0.5000 1
B B4 4 0.2127 0.8137 0.5000 1
Mo Mo5 4 0.1300 0.4162 0.0000 1
] | 0.281 | 0.0 | 0.1382 | 0.0 |
MP | V2S2O11 | data_[V8S8O44]
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 [P2_1/c]
_cell_length_a [10.1040]
_cell_length_b [9.1163]
_cell_length_c [9.6730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4148]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V2S2O11]
_chemical_formula_sum '[V8 S8 O44]'
_cell_volume [858.9358]
_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 0.1772 0.6266 0.8798 1
V V1 4 0.3325 0.1294 0.6429 1
S S2 4 0.1039 0.5736 0.2114 1
S S3 4 0.4732 0.7146 0.0722 1
O O4 4 0.0084 0.0508 0.7141 1
O O5 4 0.0730 0.6482 0.0734 1
O O6 4 0.0927 0.6743 0.3300 1
O O7 4 0.2357 0.2326 0.1447 1
O O8 4 0.2413 0.0373 0.4805 1
O O9 4 0.2424 0.6070 0.7477 1
O O10 4 0.2477 0.5112 0.2533 1
O O11 4 0.3234 0.7464 0.0086 1
O O12 4 0.4591 0.2278 0.5476 1
O O13 4 0.4755 0.1598 0.8280 1
O O14 4 0.4947 0.5732 0.1440 1
] | 2.362 | 0.0 | 0.4925 | 0.0 |
MP | FePO4 | data_[Fe18P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.6629]
_cell_length_b [8.6629]
_cell_length_c [20.3478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [FePO4]
_chemical_formula_sum '[Fe18 P18 O72]'
_cell_volume [1322.4417]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 12 0.0000 0.0000 0.3536 1
Fe Fe1 6 0.0000 0.0000 0.0000 1
P P2 18 0.0000 0.2981 0.7500 1
O O3 36 0.0102 0.1775 0.4280 1
O O4 36 0.0117 0.2047 0.8118 1
] | 1.464 | 0.062 | 0.3887 | 0.0643 |
MP | Co21Cu3O32 | data_[Co63Cu9O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7612]
_cell_length_b [5.7612]
_cell_length_c [56.3847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Co21Cu3O32]
_chemical_formula_sum '[Co63 Cu9 O96]'
_cell_volume [1620.7456]
_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
[
Co Co0 9 0.0002 0.5001 0.4687 1
Co Co1 9 0.1667 0.3334 0.0522 1
Co Co2 9 0.1667 0.3335 0.5521 1
Co Co3 9 0.1667 0.3335 0.3021 1
Co Co4 3 0.0000 0.0000 0.0938 1
Co Co5 3 0.0000 0.0000 0.1874 1
Co Co6 3 0.0000 0.0000 0.2500 1
Co Co7 3 0.0000 0.0000 0.3437 1
Co Co8 3 0.0000 0.0000 0.4378 1
Co Co9 3 0.0000 0.0000 0.5937 1
Co Co10 3 0.0000 0.0000 0.7497 1
Co Co11 3 0.0000 0.0000 0.8437 1
Co Co12 3 0.0000 0.0000 0.9377 1
Cu Cu13 3 0.0000 0.0000 0.0002 1
Cu Cu14 3 0.0000 0.0000 0.5000 1
Cu Cu15 3 0.0000 0.0000 0.6874 1
O O16 9 0.0355 0.5177 0.5324 1
O O17 9 0.0359 0.5179 0.2823 1
O O18 9 0.0359 0.5179 0.7823 1
O O19 9 0.0378 0.5189 0.0325 1
O O20 9 0.1844 0.3687 0.2385 1
O O21 9 0.1846 0.3692 0.7386 1
O O22 9 0.1854 0.3708 0.9883 1
O O23 9 0.1855 0.3710 0.4883 1
O O24 3 0.0000 0.0000 0.0350 1
O O25 3 0.0000 0.0000 0.1528 1
O O26 3 0.0000 0.0000 0.2845 1
O O27 3 0.0000 0.0000 0.4031 1
O O28 3 0.0000 0.0000 0.5349 1
O O29 3 0.0000 0.0000 0.6526 1
O O30 3 0.0000 0.0000 0.7844 1
O O31 3 0.0000 0.0000 0.9030 1
] | 0.017 | 0.0 | 0.0161 | 0.0 |
MP | Ti9SnO20 | data_[Ti18Sn2O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6843]
_cell_length_b [6.6101]
_cell_length_c [7.2588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4793]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti9SnO20]
_chemical_formula_sum '[Ti18 Sn2 O40]'
_cell_volume [654.5866]
_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
[
Ti Ti0 4 0.0990 0.0000 0.5976 1
Ti Ti1 4 0.1002 0.0000 0.0979 1
Ti Ti2 4 0.2024 0.5000 0.6982 1
Ti Ti3 4 0.2044 0.5000 0.2042 1
Ti Ti4 2 0.0000 0.5000 0.5000 1
Sn Sn5 2 0.0000 0.5000 0.0000 1
O O6 8 0.1059 0.2988 0.1063 1
O O7 8 0.1989 0.1944 0.6990 1
O O8 4 0.0000 0.1940 0.5000 1
O O9 4 0.0389 0.0000 0.8453 1
O O10 4 0.0627 0.5000 0.7498 1
O O11 4 0.1389 0.5000 0.4437 1
O O12 4 0.1617 0.0000 0.3594 1
O O13 4 0.2400 0.0000 0.0469 1
] | 1.849 | 0.05 | 0.4379 | 0.0544 |
MP | KSc(WO4)2 | data_[K4Sc4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
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 [11.0233]
_cell_length_b [10.2388]
_cell_length_c [7.3675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.9865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KSc(WO4)2]
_chemical_formula_sum '[K4 Sc4 W8 O32]'
_cell_volume [627.6937]
_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 0.2078 0.7500 1
Sc Sc1 4 0.0000 0.2210 0.2500 1
W W2 8 0.1980 0.4952 0.2020 1
O O3 8 0.0082 0.3839 0.4485 1
O O4 8 0.1429 0.1104 0.2081 1
O O5 8 0.1848 0.1460 0.6040 1
O O6 8 0.1879 0.4321 0.9378 1
] | 3.112 | 0.0 | 0.5569 | 0.0 |
MP | Li2CoP2O7 | data_[Li16Co8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.8969]
_cell_length_b [18.1274]
_cell_length_c [8.2554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2CoP2O7]
_chemical_formula_sum '[Li16 Co8 P16 O56]'
_cell_volume [1180.3694]
_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 2 0.0932 0.0752 0.1263 1
Li Li1 2 0.1142 0.4439 0.2665 1
Li Li2 2 0.1550 0.8032 0.0075 1
Li Li3 2 0.1872 0.1849 0.4809 1
Li Li4 2 0.3318 0.1031 0.8898 1
Li Li5 2 0.3523 0.5429 0.9892 1
Li Li6 2 0.3821 0.2836 0.0589 1
Li Li7 2 0.3861 0.8679 0.2563 1
Co Co8 2 0.0929 0.7926 0.4064 1
Co Co9 2 0.1112 0.5358 0.5755 1
Co Co10 2 0.4174 0.5416 0.3939 1
Co Co11 2 0.4219 0.7909 0.5838 1
P P12 2 0.0490 0.6307 0.2328 1
P P13 2 0.0653 0.4128 0.8604 1
P P14 2 0.1021 0.6985 0.7539 1
P P15 2 0.2340 0.9526 0.5747 1
P P16 2 0.2625 0.3721 0.5727 1
P P17 2 0.3815 0.7006 0.2123 1
P P18 2 0.4460 0.6322 0.7487 1
P P19 2 0.4469 0.9198 0.8648 1
O O20 2 0.0107 0.1357 0.3223 1
O O21 2 0.0132 0.7374 0.8867 1
O O22 2 0.0351 0.1912 0.6688 1
O O23 2 0.0355 0.4929 0.7979 1
O O24 2 0.0475 0.9711 0.5622 1
O O25 2 0.0766 0.0975 0.8941 1
O O26 2 0.0776 0.8577 0.1907 1
O O27 2 0.1143 0.4097 0.0394 1
O O28 2 0.1224 0.3246 0.4936 1
O O29 2 0.1485 0.5724 0.3375 1
O O30 2 0.1755 0.7510 0.6297 1
O O31 2 0.2033 0.6661 0.1336 1
O O32 2 0.2294 0.3854 0.7641 1
O O33 2 0.2652 0.9368 0.7692 1
O O34 2 0.2702 0.8801 0.4856 1
O O35 2 0.2733 0.6587 0.8345 1
O O36 2 0.2752 0.4479 0.4895 1
O O37 2 0.3198 0.7455 0.3549 1
O O38 2 0.3459 0.0168 0.5269 1
O O39 2 0.3669 0.5799 0.6182 1
O O40 2 0.4088 0.9110 0.0407 1
O O41 2 0.4299 0.3311 0.5871 1
O O42 2 0.4406 0.4878 0.1685 1
O O43 2 0.4504 0.7482 0.0807 1
O O44 2 0.4544 0.1974 0.3175 1
O O45 2 0.4560 0.0928 0.1115 1
O O46 2 0.4856 0.3490 0.2143 1
O O47 2 0.4991 0.6359 0.2639 1
] | 2.536 | 0.1 | 0.5089 | 0.0929 |
MP | Rb2BiMoPO8 | data_[Rb16Bi8Mo8P8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [7.1807]
_cell_length_b [12.6899]
_cell_length_c [20.7620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [Rb2BiMoPO8]
_chemical_formula_sum '[Rb16 Bi8 Mo8 P8 O64]'
_cell_volume [1891.9023]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 16 0.0349 0.0827 0.6574 1
Bi Bi1 8 0.2500 0.1671 0.0000 1
Mo Mo2 8 0.0000 0.2500 0.3367 1
P P3 8 0.2500 0.0728 0.5000 1
O O4 16 0.0625 0.3601 0.7877 1
O O5 16 0.0817 0.1497 0.5101 1
O O6 16 0.2013 0.2162 0.8857 1
O O7 16 0.2237 0.0008 0.0590 1
] | 3.523 | 0.0 | 0.5868 | 0.0 |
MP | NaMnFe(PO4)2 | data_[Na6Mn6Fe6P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.9945]
_cell_length_b [10.0844]
_cell_length_c [12.7658]
_cell_angle_alpha [75.7169]
_cell_angle_beta [74.1558]
_cell_angle_gamma [81.5584]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaMnFe(PO4)2]
_chemical_formula_sum '[Na6 Mn6 Fe6 P12 O48]'
_cell_volume [1195.1429]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1732 0.1958 0.4123 1
Na Na1 2 0.2970 0.2699 0.7377 1
Na Na2 1 0.0000 0.0000 0.0000 1
Na Na3 1 0.5000 0.5000 0.5000 1
Mn Mn4 2 0.1424 0.9092 0.6742 1
Mn Mn5 2 0.2243 0.4025 0.1567 1
Mn Mn6 2 0.3382 0.8818 0.4574 1
Fe Fe7 2 0.1878 0.5148 0.4017 1
Fe Fe8 2 0.2957 0.6333 0.9373 1
Fe Fe9 2 0.3744 0.9654 0.1157 1
P P10 2 0.1110 0.5016 0.8319 1
P P11 2 0.1366 0.6503 0.6000 1
P P12 2 0.1625 0.7777 0.1407 1
P P13 2 0.3569 0.6811 0.2803 1
P P14 2 0.4547 0.9706 0.6691 1
P P15 2 0.4938 0.7968 0.8882 1
O O16 2 0.0444 0.4565 0.1251 1
O O17 2 0.0465 0.7610 0.6625 1
O O18 2 0.0493 0.7259 0.2391 1
O O19 2 0.0677 0.6230 0.5141 1
O O20 2 0.1150 0.9873 0.7797 1
O O21 2 0.1459 0.5136 0.6932 1
O O22 2 0.1610 0.3580 0.8774 1
O O23 2 0.1647 0.7474 0.0267 1
O O24 2 0.1676 0.9719 0.5244 1
O O25 2 0.1757 0.4126 0.3047 1
O O26 2 0.1856 0.9333 0.1144 1
O O27 2 0.1966 0.6184 0.8345 1
O O28 2 0.2871 0.6954 0.5441 1
O O29 2 0.3075 0.4284 0.4747 1
O O30 2 0.3162 0.6946 0.1620 1
O O31 2 0.3269 0.8327 0.2961 1
O O32 2 0.3424 0.4681 0.0156 1
O O33 2 0.3533 0.8845 0.6493 1
O O34 2 0.3539 0.2314 0.1788 1
O O35 2 0.3932 0.0714 0.3897 1
O O36 2 0.4391 0.1270 0.6254 1
O O37 2 0.4413 0.9440 0.8008 1
O O38 2 0.4967 0.3812 0.7244 1
O O39 2 0.4969 0.1237 0.0220 1
] | 0.106 | 0.422 | 0.0673 | 0.2642 |
MP | K2ReCl6 | data_[K8Re4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.1032]
_cell_length_b [10.1032]
_cell_length_c [10.1032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2ReCl6]
_chemical_formula_sum '[K8 Re4 Cl24]'
_cell_volume [1031.2714]
_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
Re Re1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2354 1
] | 1.078 | 0.0 | 0.3287 | 0.0 |
MP | Sr2Li2NiO4 | data_[Sr4Li4Ni2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4597]
_cell_length_b [5.6244]
_cell_length_c [8.3401]
_cell_angle_alpha [106.2996]
_cell_angle_beta [95.7776]
_cell_angle_gamma [98.6501]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr2Li2NiO4]
_chemical_formula_sum '[Sr4 Li4 Ni2 O8]'
_cell_volume [240.2414]
_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 0.1732 0.1433 0.6949 1
Sr Sr1 2 0.2778 0.7729 0.0267 1
Li Li2 2 0.1993 0.6195 0.5452 1
Li Li3 2 0.4137 0.1142 0.4124 1
Ni Ni4 2 0.2915 0.3853 0.2454 1
O O5 2 0.1237 0.2629 0.4245 1
O O6 2 0.1994 0.3073 0.9959 1
O O7 2 0.3460 0.7545 0.3564 1
O O8 2 0.4210 0.8035 0.7620 1
] | 2.766 | 0.091 | 0.5291 | 0.0864 |
MP | KLuS2 | data_[K3Lu3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9710]
_cell_length_b [3.9710]
_cell_length_c [22.0148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KLuS2]
_chemical_formula_sum '[K3 Lu3 S6]'
_cell_volume [300.6359]
_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
[
K K0 3 0.0000 0.0000 0.0000 1
Lu Lu1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2328 1
] | 2.431 | 0.0 | 0.4991 | 0.0 |
MP | Sr2ZrTiO6 | data_[Sr2Zr1Ti1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.0579]
_cell_length_b [4.0579]
_cell_length_c [8.2834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Sr2ZrTiO6]
_chemical_formula_sum '[Sr2 Zr1 Ti1 O6]'
_cell_volume [136.3973]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.5000 0.5000 0.0342 1
Sr Sr1 1 0.5000 0.5000 0.4977 1
Zr Zr2 1 0.0000 0.0000 0.7522 1
Ti Ti3 1 0.0000 0.0000 0.2541 1
O O4 2 0.0000 0.5000 0.2375 1
O O5 2 0.0000 0.5000 0.7136 1
O O6 1 0.0000 0.0000 0.4736 1
O O7 1 0.0000 0.0000 0.9982 1
] | 1.869 | 0.045 | 0.4403 | 0.0501 |
MP | SrBNO | data_[Sr12B12N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
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 [6.6715]
_cell_length_b [7.9151]
_cell_length_c [13.5228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrBNO]
_chemical_formula_sum '[Sr12 B12 N12 O12]'
_cell_volume [631.4104]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0312 0.6121 0.3871 1
Sr Sr1 4 0.0400 0.1355 0.3940 1
Sr Sr2 4 0.4341 0.6221 0.8238 1
B B3 4 0.2419 0.1260 0.7944 1
B B4 4 0.3980 0.7227 0.1054 1
B B5 4 0.4022 0.0321 0.1122 1
N N6 4 0.2711 0.6230 0.6007 1
N N7 4 0.3513 0.5394 0.3198 1
N N8 4 0.3559 0.2105 0.3261 1
O O9 4 0.0012 0.6274 0.7599 1
O O10 4 0.2686 0.5847 0.0399 1
O O11 4 0.2756 0.1755 0.0559 1
] | 3.597 | 0.031 | 0.5918 | 0.0374 |
MP | Al2Ge(O2F)2 | data_[Al8Ge4O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0874]
_cell_length_b [8.6317]
_cell_length_c [4.8179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Al2Ge(O2F)2]
_chemical_formula_sum '[Al8 Ge4 O16 F8]'
_cell_volume [377.9178]
_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 0.1310 0.0822 0.5936 1
Ge Ge1 4 0.0600 0.7500 0.8993 1
O O2 8 0.0091 0.5841 0.7041 1
O O3 4 0.0354 0.2500 0.7803 1
O O4 4 0.2462 0.2500 0.4587 1
F F5 8 0.2492 0.5525 0.3957 1
] | 4.066 | 0.0 | 0.6218 | 0.0 |
MP | CrBi8O15 | data_[Cr4Bi32O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.8020]
_cell_length_b [12.0708]
_cell_length_c [14.0621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CrBi8O15]
_chemical_formula_sum '[Cr4 Bi32 O60]'
_cell_volume [1614.9038]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.2685 0.2500 0.7552 1
Cr Cr1 2 0.3553 0.7500 0.5182 1
Bi Bi2 4 0.0191 0.0791 0.1234 1
Bi Bi3 4 0.0486 0.5597 0.3892 1
Bi Bi4 4 0.3123 0.6002 0.7609 1
Bi Bi5 4 0.3281 0.0712 0.0114 1
Bi Bi6 4 0.3369 0.0887 0.5181 1
Bi Bi7 4 0.3408 0.5733 0.2448 1
Bi Bi8 2 0.0093 0.2500 0.3533 1
Bi Bi9 2 0.0379 0.7500 0.1263 1
Bi Bi10 2 0.3353 0.7500 0.0234 1
Bi Bi11 2 0.3442 0.2500 0.2639 1
O O12 4 0.0658 0.5687 0.7004 1
O O13 4 0.1032 0.0723 0.9834 1
O O14 4 0.1151 0.5813 0.1976 1
O O15 4 0.1243 0.0472 0.5209 1
O O16 4 0.2562 0.0231 0.3754 1
O O17 4 0.2815 0.1033 0.1690 1
O O18 4 0.2852 0.5680 0.9020 1
O O19 4 0.3360 0.1368 0.7154 1
O O20 4 0.3905 0.5765 0.0977 1
O O21 4 0.4385 0.6371 0.5743 1
O O22 2 0.0934 0.2500 0.7126 1
O O23 2 0.1021 0.2500 0.2301 1
O O24 2 0.1074 0.7500 0.9884 1
O O25 2 0.1883 0.7500 0.5267 1
O O26 2 0.1936 0.7500 0.7587 1
O O27 2 0.2697 0.2500 0.4646 1
O O28 2 0.2850 0.7500 0.1777 1
O O29 2 0.3024 0.2500 0.8776 1
O O30 2 0.3629 0.7500 0.4016 1
O O31 2 0.4688 0.7500 0.8094 1
] | 1.96 | 0.003 | 0.4507 | 0.0058 |
MP | Ca3WCl2O5 | data_[Ca12W4Cl8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.9404]
_cell_length_b [5.6832]
_cell_length_c [11.2935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3WCl2O5]
_chemical_formula_sum '[Ca12 W4 Cl8 O20]'
_cell_volume [766.3758]
_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 0.1396 0.2500 0.1652 1
Ca Ca1 4 0.1591 0.7500 0.4198 1
Ca Ca2 4 0.1672 0.2500 0.6701 1
W W3 4 0.1924 0.7500 0.9150 1
Cl Cl4 4 0.0229 0.2500 0.4161 1
Cl Cl5 4 0.0332 0.7500 0.2155 1
O O6 8 0.2361 0.5170 0.0327 1
O O7 8 0.2418 0.5216 0.7999 1
O O8 4 0.0438 0.7500 0.9091 1
] | 3.933 | 0.0 | 0.6136 | 0.0 |
MP | ErTiClO3 | data_[Er4Ti4Cl4O12]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8201]
_cell_length_b [3.9019]
_cell_length_c [9.8705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ErTiClO3]
_chemical_formula_sum '[Er4 Ti4 Cl4 O12]'
_cell_volume [362.0648]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.2212 0.5000 0.2062 1
Ti Ti1 4 0.1182 0.0000 0.4301 1
Cl Cl2 4 0.1151 0.5000 0.9057 1
O O3 4 0.0792 0.0000 0.6252 1
O O4 4 0.1520 0.0000 0.2529 1
O O5 4 0.1669 0.5000 0.4354 1
] | 3.142 | 0.0 | 0.5592 | 0.0 |
MP | CsVZn(PO3)6 | data_[Cs4V4Zn4P24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.6150]
_cell_length_b [13.4174]
_cell_length_c [10.9867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsVZn(PO3)6]
_chemical_formula_sum '[Cs4 V4 Zn4 P24 O72]'
_cell_volume [1970.1151]
_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 0.2052 0.0000 0.2549 1
V V1 4 0.0000 0.2808 0.0000 1
Zn Zn2 4 0.0000 0.2293 0.5000 1
P P3 8 0.1384 0.3866 0.2922 1
P P4 8 0.1487 0.1113 0.7932 1
P P5 8 0.2247 0.3103 0.2071 1
O O6 8 0.0192 0.1557 0.0749 1
O O7 8 0.0250 0.4212 0.5667 1
O O8 8 0.0365 0.3366 0.1842 1
O O9 8 0.0557 0.1651 0.6732 1
O O10 8 0.1329 0.3130 0.0481 1
O O11 8 0.1623 0.1095 0.9366 1
O O12 8 0.1705 0.3794 0.4446 1
O O13 8 0.2354 0.2883 0.7233 1
O O14 4 0.1289 0.5000 0.2326 1
O O15 4 0.1457 0.0000 0.7275 1
] | 0.012 | 1.021 | 0.0122 | 0.4596 |
MP | Li3TiMn3O8 | data_[Li12Ti4Mn12O32]
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
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.0444]
_cell_length_b [10.0721]
_cell_length_c [9.6767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li3TiMn3O8]
_chemical_formula_sum '[Li12 Ti4 Mn12 O32]'
_cell_volume [587.2552]
_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 0.0021 0.1739 0.9416 1
Li Li1 4 0.2403 0.4113 0.9377 1
Li Li2 4 0.2598 0.0924 0.4484 1
Ti Ti3 4 0.4852 0.1598 0.9976 1
Mn Mn4 4 0.2451 0.4136 0.2128 1
Mn Mn5 4 0.2545 0.0850 0.7188 1
Mn Mn6 4 0.4977 0.3339 0.7129 1
O O7 4 0.0153 0.3223 0.0964 1
O O8 4 0.0252 0.1738 0.5890 1
O O9 4 0.2167 0.2627 0.3420 1
O O10 4 0.2580 0.4253 0.5899 1
O O11 4 0.2656 0.0725 0.0915 1
O O12 4 0.2683 0.2324 0.8516 1
O O13 4 0.4813 0.0126 0.8502 1
O O14 4 0.4815 0.4943 0.8244 1
] | 0.98 | 0.066 | 0.3112 | 0.0675 |
MP | LiMnCoO4 | data_[Li2Mn2Co2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7099]
_cell_length_b [5.7929]
_cell_length_c [5.8428]
_cell_angle_alpha [117.9906]
_cell_angle_beta [118.8443]
_cell_angle_gamma [90.9926]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMnCoO4]
_chemical_formula_sum '[Li2 Mn2 Co2 O8]'
_cell_volume [141.8660]
_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 0.0000 0.0000 0.5000 1
Li Li1 1 0.0000 0.5000 0.0000 1
Mn Mn2 1 0.5000 0.0000 0.0000 1
Mn Mn3 1 0.5000 0.5000 0.5000 1
Co Co4 1 0.0000 0.0000 0.0000 1
Co Co5 1 0.5000 0.0000 0.5000 1
O O6 2 0.2427 0.2166 0.9856 1
O O7 2 0.2439 0.2169 0.4412 1
O O8 2 0.2450 0.7845 0.0123 1
O O9 2 0.2918 0.7756 0.5412 1
] | 0.246 | 0.121 | 0.1257 | 0.1073 |
MP | MgCrInS4 | data_[Mg4Cr4In4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3672]
_cell_length_b [7.5164]
_cell_length_c [10.6154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgCrInS4]
_chemical_formula_sum '[Mg4 Cr4 In4 S16]'
_cell_volume [587.8298]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2500 0.1258 1
Cr Cr1 4 0.2500 0.2500 0.7500 1
In In2 4 0.0000 0.0000 0.5000 1
S S3 8 0.0000 0.0320 0.7491 1
S S4 8 0.2430 0.2500 0.5209 1
] | 1.071 | 0.034 | 0.3275 | 0.0402 |
MP | La2(SO7)3 | data_[La4S6O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.5434]
_cell_length_b [10.5434]
_cell_length_c [8.1023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [La2(SO7)3]
_chemical_formula_sum '[La4 S6 O42]'
_cell_volume [780.0136]
_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 0.0000 0.0000 1
La La1 2 0.3333 0.6667 0.7500 1
S S2 6 0.0431 0.7754 0.7500 1
O O3 12 0.0401 0.2774 0.0961 1
O O4 12 0.1673 0.5900 0.1141 1
O O5 6 0.0592 0.1758 0.7500 1
O O6 6 0.1108 0.6057 0.2500 1
O O7 6 0.1633 0.7339 0.7500 1
] | 0.506 | 0.573 | 0.2067 | 0.3232 |
MP | GaBiN2 | data_[Ga16Bi16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.7374]
_cell_length_b [10.7459]
_cell_length_c [15.7964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [GaBiN2]
_chemical_formula_sum '[Ga16 Bi16 N32]'
_cell_volume [973.9010]
_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
[
Ga Ga0 8 0.2189 0.7318 0.9359 1
Ga Ga1 8 0.2380 0.5072 0.3155 1
Bi Bi2 8 0.1740 0.7280 0.6981 1
Bi Bi3 8 0.2467 0.0010 0.5576 1
N N4 8 0.0174 0.0730 0.7357 1
N N5 8 0.0856 0.1778 0.5160 1
N N6 8 0.1389 0.0624 0.9268 1
N N7 8 0.2489 0.1864 0.3240 1
] | 1.327 | 0.35 | 0.3688 | 0.2325 |
MP | Na3CoBPO7 | data_[Na6Co2B2P2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1550]
_cell_length_b [6.8837]
_cell_length_c [8.7851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3CoBPO7]
_chemical_formula_sum '[Na6 Co2 B2 P2 O14]'
_cell_volume [311.5440]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2449 0.5096 0.2677 1
Na Na1 2 0.2698 0.2500 0.9193 1
Co Co2 2 0.2810 0.7500 0.6621 1
B B3 2 0.2257 0.7500 0.9303 1
P P4 2 0.2222 0.2500 0.5806 1
O O5 4 0.2831 0.0692 0.6808 1
O O6 2 0.0264 0.7500 0.8174 1
O O7 2 0.0758 0.7500 0.4665 1
O O8 2 0.1963 0.7500 0.0809 1
O O9 2 0.3780 0.2500 0.4331 1
O O10 2 0.4631 0.7500 0.8574 1
] | 0.397 | 0.062 | 0.1757 | 0.0643 |
MP | Pb3Se2(IO3)2 | data_[Pb12Se8I8O24]
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
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7153]
_cell_length_b [5.8204]
_cell_length_c [14.6356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pb3Se2(IO3)2]
_chemical_formula_sum '[Pb12 Se8 I8 O24]'
_cell_volume [1166.2164]
_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
[
Pb Pb0 8 0.2058 0.0185 0.3461 1
Pb Pb1 4 0.0000 0.4319 0.7500 1
Se Se2 8 0.1042 0.0068 0.1286 1
I I3 8 0.1399 0.4927 0.4471 1
O O4 8 0.0159 0.0444 0.8549 1
O O5 8 0.1390 0.2347 0.2017 1
O O6 8 0.1549 0.2191 0.6986 1
] | 2.633 | 0.0 | 0.5176 | 0.0 |
MP | Ca2H6Ru | data_[Ca8H24Ru4]
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
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2185]
_cell_length_b [7.2185]
_cell_length_c [7.2185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ca2H6Ru]
_chemical_formula_sum '[Ca8 H24 Ru4]'
_cell_volume [376.1316]
_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 8 0.2500 0.2500 0.2500 1
H H1 24 0.0000 0.0000 0.2376 1
Ru Ru2 4 0.0000 0.0000 0.0000 1
] | 2.447 | 0.0 | 0.5006 | 0.0 |
MP | ZnCl2 | data_[Zn12Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7879]
_cell_length_b [11.7867]
_cell_length_c [14.0458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnCl2]
_chemical_formula_sum '[Zn12 Cl24]'
_cell_volume [1005.9498]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1462 0.6607 0.8170 1
Zn Zn1 4 0.2439 0.6843 0.5758 1
Zn Zn2 4 0.3670 0.0046 0.6937 1
Cl Cl3 4 0.0081 0.5038 0.8650 1
Cl Cl4 4 0.0222 0.1768 0.8655 1
Cl Cl5 4 0.0763 0.6797 0.3919 1
Cl Cl6 4 0.4484 0.5188 0.6246 1
Cl Cl7 4 0.4679 0.6589 0.1352 1
Cl Cl8 4 0.4776 0.1527 0.6214 1
] | 4.326 | 0.001 | 0.6371 | 0.0024 |
MP | Gd2MgPtO6 | data_[Gd4Mg2Pt2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
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 [P2_1/c]
_cell_length_a [5.4301]
_cell_length_b [5.7399]
_cell_length_c [9.4735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Gd2MgPtO6]
_chemical_formula_sum '[Gd4 Mg2 Pt2 O12]'
_cell_volume [242.9745]
_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
[
Gd Gd0 4 0.2311 0.0682 0.7516 1
Mg Mg1 2 0.5000 0.0000 0.5000 1
Pt Pt2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1279 0.2010 0.4386 1
O O4 4 0.2511 0.6957 0.4444 1
O O5 4 0.3624 0.0437 0.2473 1
] | 2.036 | 0.0 | 0.4591 | 0.0 |
MP | BP4H36Rh(C9F5)4 | data_[B2P8H72Rh2C72F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [12.2759]
_cell_length_b [12.7880]
_cell_length_c [16.0513]
_cell_angle_alpha [104.7185]
_cell_angle_beta [109.8298]
_cell_angle_gamma [98.4613]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BP4H36Rh(C9F5)4]
_chemical_formula_sum '[B2 P8 H72 Rh2 C72 F40]'
_cell_volume [2215.9375]
_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
[
B B0 2 0.3947 0.6717 0.7443 1
P P1 2 0.0950 0.2783 0.8845 1
P P2 2 0.1068 0.6153 0.2558 1
P P3 2 0.1660 0.8755 0.1333 1
P P4 2 0.2259 0.8933 0.3630 1
H H5 2 0.0039 0.4764 0.1009 1
H H6 2 0.0141 0.7908 0.9729 1
H H7 2 0.0157 0.6016 0.3671 1
H H8 2 0.0267 0.4127 0.1908 1
H H9 2 0.0469 0.9177 0.3910 1
H H10 2 0.0598 0.0187 0.1056 1
H H11 2 0.0894 0.5169 0.8341 1
H H12 2 0.1088 0.8199 0.4415 1
H H13 2 0.1120 0.5105 0.3640 1
H H14 2 0.1120 0.1489 0.9740 1
H H15 2 0.1189 0.0889 0.8629 1
H H16 2 0.1294 0.7190 0.9953 1
H H17 2 0.1374 0.3881 0.0456 1
H H18 2 0.1566 0.8493 0.9745 1
H H19 2 0.1574 0.2251 0.7545 1
H H20 2 0.1644 0.4761 0.9805 1
H H21 2 0.1712 0.3719 0.7928 1
H H22 2 0.1740 0.6566 0.4257 1
H H23 2 0.1767 0.9667 0.4980 1
H H24 2 0.1978 0.0436 0.0895 1
H H25 2 0.1985 0.0761 0.2046 1
H H26 2 0.2049 0.0764 0.3519 1
H H27 2 0.2462 0.1896 0.9577 1
H H28 2 0.2570 0.5075 0.2722 1
H H29 2 0.2580 0.5831 0.1927 1
H H30 2 0.2702 0.4005 0.0226 1
H H31 2 0.2804 0.3146 0.8590 1
H H32 2 0.3253 0.0888 0.4578 1
H H33 2 0.3254 0.6542 0.3158 1
H H34 2 0.3399 0.7870 0.4505 1
H H35 2 0.3449 0.0549 0.3496 1
H H36 2 0.3453 0.8075 0.1644 1
H H37 2 0.3565 0.9201 0.1175 1
H H38 2 0.3772 0.9484 0.2372 1
H H39 2 0.3964 0.9338 0.5109 1
H H40 2 0.4296 0.8706 0.4121 1
Rh Rh41 2 0.1017 0.7755 0.2146 1
C C42 2 0.0018 0.4841 0.1700 1
C C43 2 0.1020 0.5943 0.3635 1
C C44 2 0.1110 0.8018 0.0069 1
C C45 2 0.1306 0.8999 0.4301 1
C C46 2 0.1348 0.8295 0.7263 1
C C47 2 0.1481 0.1653 0.9234 1
C C48 2 0.1543 0.0170 0.1330 1
C C49 2 0.1651 0.3719 0.5723 1
C C50 2 0.1683 0.9186 0.6974 1
C C51 2 0.1743 0.3973 0.9937 1
C C52 2 0.1847 0.2998 0.8163 1
C C53 2 0.2052 0.7535 0.7357 1
C C54 2 0.2126 0.4873 0.6176 1
C C55 2 0.2309 0.2980 0.6002 1
C C56 2 0.2506 0.5874 0.2597 1
C C57 2 0.2715 0.9293 0.6791 1
C C58 2 0.2807 0.0427 0.3823 1
C C59 2 0.2833 0.3067 0.2767 1
C C60 2 0.3095 0.7587 0.7172 1
C C61 2 0.3148 0.3276 0.3724 1
C C62 2 0.3247 0.5356 0.6928 1
C C63 2 0.3267 0.8893 0.1662 1
C C64 2 0.3386 0.8504 0.6890 1
C C65 2 0.3438 0.3412 0.6731 1
C C66 2 0.3609 0.8689 0.4417 1
C C67 2 0.3713 0.3040 0.2398 1
C C68 2 0.3867 0.4564 0.7169 1
C C69 2 0.4126 0.6571 0.9174 1
C C70 2 0.4351 0.3453 0.4294 1
C C71 2 0.4426 0.1284 0.9895 1
C C72 2 0.4426 0.7150 0.8616 1
C C73 2 0.4542 0.7004 0.0153 1
C C74 2 0.4718 0.1916 0.9374 1
C C75 2 0.4807 0.6582 0.6110 1
C C76 2 0.4853 0.1759 0.0866 1
C C77 2 0.4932 0.3201 0.2931 1
F F78 2 0.0358 0.8193 0.7465 1
F F79 2 0.0566 0.3305 0.4992 1
F F80 2 0.1024 0.9945 0.6889 1
F F81 2 0.1429 0.5517 0.5823 1
F F82 2 0.1667 0.2900 0.2199 1
F F83 2 0.1689 0.6708 0.7671 1
F F84 2 0.1864 0.1862 0.5560 1
F F85 2 0.2306 0.3309 0.4087 1
F F86 2 0.3077 0.0172 0.6535 1
F F87 2 0.3291 0.2851 0.1456 1
F F88 2 0.3383 0.5519 0.8788 1
F F89 2 0.3650 0.6390 0.5502 1
F F90 2 0.3708 0.0225 0.9449 1
F F91 2 0.4105 0.2705 0.6997 1
F F92 2 0.4224 0.6382 0.0645 1
F F93 2 0.4280 0.1493 0.8430 1
F F94 2 0.4393 0.8712 0.6709 1
F F95 2 0.4500 0.1092 0.1318 1
F F96 2 0.4683 0.3657 0.5229 1
F F97 2 0.4980 0.4924 0.7876 1
] | 2.517 | 0.323 | 0.5071 | 0.2199 |
MP | MnP4 | data_[Mn6P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1112]
_cell_length_b [5.8535]
_cell_length_c [16.3512]
_cell_angle_alpha [89.2591]
_cell_angle_beta [84.8365]
_cell_angle_gamma [64.3988]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnP4]
_chemical_formula_sum '[Mn6 P24]'
_cell_volume [439.2012]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.1294 0.8795 0.0752 1
Mn Mn1 2 0.4911 0.5502 0.2588 1
Mn Mn2 2 0.4989 0.1823 0.5937 1
P P3 2 0.0115 0.4284 0.9350 1
P P4 2 0.0473 0.1213 0.4002 1
P P5 2 0.0562 0.8523 0.2193 1
P P6 2 0.0570 0.4726 0.5655 1
P P7 2 0.0737 0.7590 0.7265 1
P P8 2 0.2832 0.1734 0.1002 1
P P9 2 0.3080 0.8091 0.9439 1
P P10 2 0.3443 0.2478 0.2301 1
P P11 2 0.3660 0.1413 0.7277 1
P P12 2 0.3709 0.5047 0.3902 1
P P13 2 0.3829 0.8651 0.5488 1
P P14 2 0.4340 0.4293 0.8835 1
] | 0.479 | 0.0 | 0.1993 | 0.0 |
MP | LiSiBiO4 | data_[Li4Si4Bi4O16]
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
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.8854]
_cell_length_b [12.4857]
_cell_length_c [5.3675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiSiBiO4]
_chemical_formula_sum '[Li4 Si4 Bi4 O16]'
_cell_volume [327.4032]
_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 0.2362 0.2500 1
Si Si1 4 0.0000 0.3843 0.7500 1
Bi Bi2 4 0.0000 0.1001 0.7500 1
O O3 8 0.1629 0.3085 0.9548 1
O O4 8 0.2448 0.4541 0.6053 1
] | 3.165 | 0.05 | 0.561 | 0.0544 |
MP | RbScAsO4F | data_[Rb8Sc8As8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.9149]
_cell_length_b [6.8972]
_cell_length_c [11.4232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [RbScAsO4F]
_chemical_formula_sum '[Rb8 Sc8 As8 O32 F8]'
_cell_volume [1096.3228]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1067 0.7007 0.0441 1
Rb Rb1 4 0.1237 0.2732 0.7849 1
Sc Sc2 4 0.1118 0.9947 0.4822 1
Sc Sc3 4 0.2458 0.2515 0.2312 1
As As4 4 0.0015 0.8242 0.7337 1
As As5 4 0.1821 0.4983 0.4851 1
O O6 4 0.0098 0.0327 0.3567 1
O O7 4 0.0161 0.9856 0.6202 1
O O8 4 0.0984 0.3164 0.2121 1
O O9 4 0.1030 0.6864 0.7524 1
O O10 4 0.1115 0.3004 0.5159 1
O O11 4 0.1125 0.6977 0.4570 1
O O12 4 0.2430 0.9527 0.8681 1
O O13 4 0.2435 0.0345 0.1042 1
F F14 4 0.2239 0.0396 0.3600 1
F F15 4 0.2247 0.9661 0.6095 1
] | 4.048 | 0.0 | 0.6207 | 0.0 |
MP | Li2SbAsCO7 | data_[Li4Sb2As2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
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 [P2_1/m]
_cell_length_a [5.2375]
_cell_length_b [6.9770]
_cell_length_c [9.3701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6176]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2SbAsCO7]
_chemical_formula_sum '[Li4 Sb2 As2 C2 O14]'
_cell_volume [341.7252]
_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 0.2202 0.5607 0.2185 1
Sb Sb1 2 0.2046 0.7500 0.6514 1
As As2 2 0.2629 0.2500 0.6124 1
C C3 2 0.2602 0.7500 0.9333 1
O O4 4 0.1157 0.0563 0.6883 1
O O5 2 0.0396 0.7500 0.8506 1
O O6 2 0.1947 0.2500 0.4273 1
O O7 2 0.2560 0.7500 0.0672 1
O O8 2 0.4158 0.7500 0.3532 1
O O9 2 0.4661 0.7500 0.8623 1
] | 3.292 | 0.064 | 0.5704 | 0.0659 |
MP | Li10Mg7Cl24 | data_[Li40Mg28Cl96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.8608]
_cell_length_b [7.4632]
_cell_length_c [36.3299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li10Mg7Cl24]
_chemical_formula_sum '[Li40 Mg28 Cl96]'
_cell_volume [3487.0558]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0001 0.5000 0.5000 1
Li Li1 2 0.0076 0.5000 0.3107 1
Li Li2 2 0.1585 0.0000 0.0195 1
Li Li3 2 0.1591 0.0000 0.5227 1
Li Li4 2 0.1666 0.0000 0.3333 1
Li Li5 2 0.1667 0.5000 0.5834 1
Li Li6 2 0.1734 0.5000 0.0840 1
Li Li7 2 0.1744 0.0000 0.6437 1
Li Li8 2 0.1748 0.0000 0.1455 1
Li Li9 2 0.3261 0.5000 0.3560 1
Li Li10 2 0.3261 0.5000 0.8540 1
Li Li11 2 0.3331 0.5000 0.6667 1
Li Li12 2 0.3332 0.5000 0.1679 1
Li Li13 2 0.3333 0.0000 0.4166 1
Li Li14 2 0.3407 0.5000 0.4773 1
Li Li15 2 0.3408 0.0000 0.9175 1
Li Li16 2 0.4924 0.0000 0.1894 1
Li Li17 2 0.4926 0.0000 0.6898 1
Li Li18 2 0.4998 0.5000 0.7493 1
Li Li19 2 0.4999 0.5000 0.2502 1
Mg Mg20 4 0.0808 0.2591 0.9173 1
Mg Mg21 4 0.0833 0.2500 0.4166 1
Mg Mg22 4 0.2501 0.2473 0.7501 1
Mg Mg23 4 0.2504 0.2500 0.2502 1
Mg Mg24 4 0.4142 0.2567 0.0839 1
Mg Mg25 4 0.4165 0.2500 0.5833 1
Mg Mg26 2 0.0008 0.5000 0.9973 1
Mg Mg27 2 0.1688 0.0000 0.8309 1
Cl Cl28 4 0.0741 0.2678 0.0424 1
Cl Cl29 4 0.0742 0.2634 0.5437 1
Cl Cl30 4 0.0924 0.2370 0.2894 1
Cl Cl31 4 0.0939 0.2315 0.7905 1
Cl Cl32 4 0.2410 0.2326 0.8761 1
Cl Cl33 4 0.2412 0.2368 0.3770 1
Cl Cl34 4 0.2573 0.2614 0.1232 1
Cl Cl35 4 0.2586 0.2638 0.6228 1
Cl Cl36 4 0.4078 0.2634 0.7108 1
Cl Cl37 4 0.4079 0.2633 0.2104 1
Cl Cl38 4 0.4252 0.2368 0.4559 1
Cl Cl39 4 0.4265 0.2352 0.9576 1
Cl Cl40 2 0.0034 0.5000 0.3779 1
Cl Cl41 2 0.0052 0.5000 0.8791 1
Cl Cl42 2 0.0071 0.0000 0.3770 1
Cl Cl43 2 0.0090 0.0000 0.8762 1
Cl Cl44 2 0.1597 0.5000 0.4561 1
Cl Cl45 2 0.1610 0.5000 0.9575 1
Cl Cl46 2 0.1631 0.0000 0.9537 1
Cl Cl47 2 0.1631 0.0000 0.4552 1
Cl Cl48 2 0.1697 0.0000 0.7109 1
Cl Cl49 2 0.1699 0.0000 0.2117 1
Cl Cl50 2 0.1728 0.5000 0.7114 1
Cl Cl51 2 0.1735 0.5000 0.2103 1
Cl Cl52 2 0.3257 0.0000 0.7902 1
Cl Cl53 2 0.3267 0.0000 0.2895 1
Cl Cl54 2 0.3299 0.5000 0.7885 1
Cl Cl55 2 0.3303 0.5000 0.2885 1
Cl Cl56 2 0.3367 0.5000 0.5446 1
Cl Cl57 2 0.3385 0.5000 0.0466 1
Cl Cl58 2 0.3401 0.0000 0.5438 1
Cl Cl59 2 0.3418 0.0000 0.0422 1
Cl Cl60 2 0.4930 0.5000 0.6228 1
Cl Cl61 2 0.4950 0.0000 0.1207 1
Cl Cl62 2 0.4958 0.5000 0.1233 1
Cl Cl63 2 0.4964 0.0000 0.6221 1
] | 4.558 | 0.011 | 0.65 | 0.0164 |
MP | Li6Mn5Fe(BO3)6 | data_[Li12Mn10Fe2B12O36]
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
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [16.5241]
_cell_length_b [6.3683]
_cell_length_c [8.2758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9455]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li6Mn5Fe(BO3)6]
_chemical_formula_sum '[Li12 Mn10 Fe2 B12 O36]'
_cell_volume [754.6022]
_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 0.1505 0.2506 0.0168 1
Li Li1 4 0.3582 0.2494 0.6984 1
Li Li2 4 0.4912 0.2496 0.2837 1
Mn Mn3 2 0.0060 0.0000 0.6412 1
Mn Mn4 2 0.1795 0.0000 0.3711 1
Mn Mn5 2 0.1799 0.5000 0.3716 1
Mn Mn6 2 0.3142 0.0000 0.9882 1
Mn Mn7 2 0.3143 0.5000 0.9880 1
Fe Fe8 2 0.0041 0.5000 0.6400 1
B B9 4 0.1660 0.2511 0.6665 1
B B10 4 0.3337 0.2480 0.3343 1
B B11 2 0.0009 0.5000 0.9995 1
B B12 2 0.5000 0.5000 0.0002 1
O O13 4 0.1099 0.2526 0.7480 1
O O14 4 0.1252 0.2504 0.4729 1
O O15 4 0.2630 0.2495 0.7779 1
O O16 4 0.2798 0.2499 0.4198 1
O O17 4 0.2909 0.2498 0.1410 1
O O18 4 0.4307 0.2458 0.4423 1
O O19 2 0.0968 0.0000 0.0780 1
O O20 2 0.0976 0.5000 0.0793 1
O O21 2 0.4421 0.5000 0.8068 1
O O22 2 0.4446 0.0000 0.8051 1
O O23 2 0.4605 0.0000 0.1123 1
O O24 2 0.4610 0.5000 0.1158 1
] | 2.612 | 0.004 | 0.5157 | 0.0073 |
MP | Re(SeCl6)2 | data_[Re8Se16Cl96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [12.0789]
_cell_length_b [12.9722]
_cell_length_c [21.8943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Re(SeCl6)2]
_chemical_formula_sum '[Re8 Se16 Cl96]'
_cell_volume [3430.6138]
_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
[
Re Re0 8 0.0000 0.0000 0.0799 1
Se Se1 16 0.0082 0.2768 0.9975 1
Cl Cl2 16 0.1105 0.3493 0.5786 1
Cl Cl3 16 0.1109 0.0765 0.0023 1
Cl Cl4 16 0.1128 0.3309 0.0732 1
Cl Cl5 16 0.1152 0.3369 0.9232 1
Cl Cl6 16 0.1169 0.0754 0.1544 1
Cl Cl7 16 0.1173 0.1005 0.5026 1
] | 0.881 | 0.013 | 0.2924 | 0.0188 |
MP | SbH3SO6 | data_[Sb4H12S4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
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 [6.1089]
_cell_length_b [13.5243]
_cell_length_c [6.8215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbH3SO6]
_chemical_formula_sum '[Sb4 H12 S4 O24]'
_cell_volume [498.0656]
_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 4 0.0517 0.1136 0.9020 1
H H1 4 0.2277 0.5720 0.3720 1
H H2 4 0.2595 0.1354 0.5776 1
H H3 4 0.3206 0.0279 0.6883 1
S S4 4 0.4005 0.6591 0.0757 1
O O5 4 0.1238 0.5380 0.4286 1
O O6 4 0.2187 0.0877 0.6666 1
O O7 4 0.2223 0.7396 0.0258 1
O O8 4 0.2929 0.5858 0.8760 1
O O9 4 0.3560 0.1910 0.3969 1
O O10 4 0.4352 0.5996 0.2742 1
] | 4.503 | 0.005 | 0.647 | 0.0088 |
MP | La4Cd4In2S13 | data_[La16Cd16In8S52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [20.6992]
_cell_length_b [25.4405]
_cell_length_c [4.0350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [La4Cd4In2S13]
_chemical_formula_sum '[La16 Cd16 In8 S52]'
_cell_volume [2124.8075]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0353 0.1507 0.5000 1
La La1 4 0.1181 0.7468 0.5000 1
La La2 4 0.1741 0.2781 0.5000 1
La La3 4 0.1806 0.4391 0.5000 1
Cd Cd4 4 0.0223 0.3397 0.0000 1
Cd Cd5 4 0.1106 0.5870 0.5000 1
Cd Cd6 4 0.1519 0.8884 0.0000 1
Cd Cd7 4 0.1552 0.0185 0.5000 1
In In8 4 0.2316 0.1494 0.0000 1
In In9 2 0.0000 0.0000 0.0000 1
In In10 2 0.0000 0.5000 0.0000 1
S S11 4 0.0160 0.4285 0.5000 1
S S12 4 0.0275 0.2714 0.5000 1
S S13 4 0.0594 0.8174 0.0000 1
S S14 4 0.0617 0.9471 0.5000 1
S S15 4 0.0861 0.0727 0.0000 1
S S16 4 0.1043 0.6600 0.0000 1
S S17 4 0.1231 0.5124 0.0000 1
S S18 4 0.1248 0.1977 0.0000 1
S S19 4 0.1471 0.3590 0.0000 1
S S20 4 0.2121 0.8463 0.5000 1
S S21 4 0.2232 0.9726 0.0000 1
S S22 4 0.2266 0.7419 0.0000 1
S S23 4 0.2476 0.5944 0.5000 1
] | 1.157 | 0.049 | 0.3421 | 0.0535 |
MP | LiCoO2 | data_[Li8Co8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7880]
_cell_length_b [5.8149]
_cell_length_c [8.2382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiCoO2]
_chemical_formula_sum '[Li8 Co8 O16]'
_cell_volume [277.2685]
_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 0.0000 0.0000 0.0000 1
Co Co1 8 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.0227 0.2533 1
] | 1.884 | 0.037 | 0.442 | 0.0429 |
MP | ErMoBrO4 | data_[Er4Mo4Br4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mo 2.1600 1.4500 0.7750
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9251]
_cell_length_b [7.2450]
_cell_length_c [10.9293]
_cell_angle_alpha [104.3664]
_cell_angle_beta [107.5665]
_cell_angle_gamma [94.0163]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ErMoBrO4]
_chemical_formula_sum '[Er4 Mo4 Br4 O16]'
_cell_volume [500.1545]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.3485 0.8855 0.2692 1
Er Er1 2 0.3856 0.6586 0.7683 1
Mo Mo2 2 0.2266 0.4085 0.3723 1
Mo Mo3 2 0.2686 0.1868 0.8662 1
Br Br4 2 0.1915 0.7171 0.9817 1
Br Br5 2 0.2615 0.9970 0.5186 1
O O6 2 0.0024 0.8729 0.2065 1
O O7 2 0.0426 0.6541 0.6719 1
O O8 2 0.2783 0.5931 0.2996 1
O O9 2 0.3298 0.4955 0.5509 1
O O10 2 0.3362 0.2712 0.0429 1
O O11 2 0.3457 0.2084 0.2969 1
O O12 2 0.3701 0.3603 0.7989 1
O O13 2 0.3993 0.9831 0.8174 1
] | 1.904 | 0.0 | 0.4443 | 0.0 |
MP | CaCr2O4 | data_[Ca8Cr16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.6873]
_cell_length_b [7.6465]
_cell_length_c [9.1389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CaCr2O4]
_chemical_formula_sum '[Ca8 Cr16 O32]'
_cell_volume [746.8381]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1106 0.4983 0.5814 1
Ca Ca1 4 0.1823 0.0331 0.6122 1
Cr Cr2 4 0.0852 0.8198 0.2401 1
Cr Cr3 4 0.1197 0.2499 0.2718 1
Cr Cr4 4 0.1227 0.8336 0.8999 1
Cr Cr5 4 0.1672 0.2481 0.9326 1
O O6 4 0.0116 0.0507 0.2234 1
O O7 4 0.0394 0.2473 0.4639 1
O O8 4 0.0572 0.3156 0.7845 1
O O9 4 0.1011 0.3850 0.0942 1
O O10 4 0.1723 0.8480 0.4188 1
O O11 4 0.2051 0.7041 0.7433 1
O O12 4 0.2085 0.7904 0.0878 1
O O13 4 0.2441 0.0220 0.8661 1
] | 1.14 | 0.354 | 0.3392 | 0.2343 |
MP | Sr2MgSi2O7 | data_[Sr4Mg2Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [8.0972]
_cell_length_b [8.0972]
_cell_length_c [5.2265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Sr2MgSi2O7]
_chemical_formula_sum '[Sr4 Mg2 Si4 O14]'
_cell_volume [342.6746]
_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 0.1661 0.3339 0.4921 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Si Si2 4 0.1387 0.6387 0.9435 1
O O3 8 0.0795 0.8101 0.8015 1
O O4 4 0.1400 0.6400 0.2535 1
O O5 2 0.0000 0.5000 0.8352 1
] | 4.496 | 0.0 | 0.6466 | 0.0 |
MP | BaSrSn | data_[Ba4Sr4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.9636]
_cell_length_b [7.9636]
_cell_length_c [7.9636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaSrSn]
_chemical_formula_sum '[Ba4 Sr4 Sn4]'
_cell_volume [505.0357]
_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
Sr Sr1 4 0.2500 0.2500 0.7500 1
Sn Sn2 4 0.0000 0.0000 0.5000 1
] | 0.003 | 0.415 | 0.004 | 0.2612 |
MP | ScCuSe2 | data_[Sc1Cu1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.9449]
_cell_length_b [3.9449]
_cell_length_c [6.2921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ScCuSe2]
_chemical_formula_sum '[Sc1 Cu1 Se2]'
_cell_volume [84.8004]
_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
[
Sc Sc0 1 0.3333 0.6667 0.0131 1
Cu Cu1 1 0.6667 0.3333 0.6227 1
Se Se2 1 0.0000 0.0000 0.7533 1
Se Se3 1 0.6667 0.3333 0.2388 1
] | 0.64 | 0.012 | 0.2404 | 0.0176 |
MP | V6O11 | data_[V12O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5603]
_cell_length_b [7.1422]
_cell_length_c [9.7589]
_cell_angle_alpha [89.2629]
_cell_angle_beta [80.1421]
_cell_angle_gamma [72.2070]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V6O11]
_chemical_formula_sum '[V12 O22]'
_cell_volume [363.2437]
_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 0.1747 0.3076 0.0692 1
V V1 2 0.1820 0.8020 0.0643 1
V V2 2 0.2310 0.8598 0.4139 1
V V3 2 0.2409 0.3585 0.4250 1
V V4 2 0.3056 0.4285 0.7649 1
V V5 2 0.3115 0.9205 0.7558 1
O O6 2 0.0168 0.0916 0.1061 1
O O7 2 0.0729 0.4201 0.2404 1
O O8 2 0.0954 0.6395 0.4748 1
O O9 2 0.1279 0.9838 0.6144 1
O O10 2 0.1821 0.2041 0.8605 1
O O11 2 0.2095 0.5481 0.9657 1
O O12 2 0.3292 0.7453 0.2102 1
O O13 2 0.3624 0.0828 0.3480 1
O O14 2 0.4074 0.3009 0.5734 1
O O15 2 0.4414 0.6419 0.7023 1
O O16 2 0.4734 0.8283 0.9283 1
] | 0.74 | 0.039 | 0.2632 | 0.0447 |
MP | K6InP3 | data_[K12In2P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.0101]
_cell_length_b [9.0283]
_cell_length_c [10.0038]
_cell_angle_alpha [81.7618]
_cell_angle_beta [72.9165]
_cell_angle_gamma [60.4908]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K6InP3]
_chemical_formula_sum '[K12 In2 P6]'
_cell_volume [676.9561]
_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 1 0.0210 0.8086 0.6088 1
K K1 1 0.1136 0.4957 0.1491 1
K K2 1 0.2378 0.1230 0.9982 1
K K3 1 0.2466 0.7892 0.8902 1
K K4 1 0.2603 0.1427 0.6073 1
K K5 1 0.3928 0.4393 0.4051 1
K K6 1 0.5764 0.3740 0.0552 1
K K7 1 0.6206 0.5523 0.6003 1
K K8 1 0.7355 0.8709 0.3833 1
K K9 1 0.7504 0.9069 0.0157 1
K K10 1 0.8721 0.5126 0.8582 1
K K11 1 0.9699 0.1854 0.3749 1
In In12 1 0.4188 0.8226 0.2502 1
In In13 1 0.5856 0.1736 0.7439 1
P P14 1 0.1534 0.8004 0.2376 1
P P15 1 0.2886 0.4472 0.7670 1
P P16 1 0.3889 0.1232 0.2591 1
P P17 1 0.5982 0.8829 0.7406 1
P P18 1 0.7150 0.5557 0.2379 1
P P19 1 0.8639 0.1770 0.7559 1
] | 0.749 | 0.0 | 0.2651 | 0.0 |
MP | Fe2Te2W(CO)10 | data_[Fe4Te4W2C20O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3593]
_cell_length_b [9.8244]
_cell_length_c [14.2376]
_cell_angle_alpha [81.7725]
_cell_angle_beta [83.1345]
_cell_angle_gamma [85.5971]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe2Te2W(CO)10]
_chemical_formula_sum '[Fe4 Te4 W2 C20 O20]'
_cell_volume [1009.6204]
_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
[
Fe Fe0 2 0.2838 0.4979 0.7699 1
Fe Fe1 2 0.3525 0.8303 0.8646 1
Te Te2 2 0.0911 0.7183 0.8040 1
Te Te3 2 0.4490 0.3835 0.1802 1
W W4 2 0.3921 0.7701 0.6654 1
C C5 2 0.0993 0.4534 0.7095 1
C C6 2 0.2117 0.9881 0.8598 1
C C7 2 0.2237 0.7484 0.5636 1
C C8 2 0.2280 0.4085 0.8849 1
C C9 2 0.2806 0.9685 0.6362 1
C C10 2 0.3010 0.7627 0.9858 1
C C11 2 0.3796 0.1173 0.3628 1
C C12 2 0.4386 0.3447 0.4236 1
C C13 2 0.4423 0.0870 0.1270 1
C C14 2 0.4439 0.3711 0.7215 1
O O15 2 0.0216 0.5761 0.3271 1
O O16 2 0.1209 0.0901 0.8577 1
O O17 2 0.1287 0.7366 0.5062 1
O O18 2 0.1932 0.3500 0.9611 1
O O19 2 0.2225 0.0808 0.6163 1
O O20 2 0.2509 0.0527 0.3792 1
O O21 2 0.2691 0.7185 0.0657 1
O O22 2 0.3114 0.0335 0.1182 1
O O23 2 0.3426 0.4042 0.4767 1
O O24 2 0.4572 0.7146 0.3073 1
] | 1.899 | 0.599 | 0.4438 | 0.3325 |
MP | Sr2Si | data_[Sr8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1318]
_cell_length_b [5.1496]
_cell_length_c [9.6172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr2Si]
_chemical_formula_sum '[Sr8 Si4]'
_cell_volume [402.7240]
_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 0.0188 0.2500 0.8267 1
Sr Sr1 4 0.1505 0.2500 0.4221 1
Si Si2 4 0.2477 0.7500 0.6025 1
] | 0.343 | 0.0 | 0.1589 | 0.0 |
MP | LiTiPO5 | data_[Li4Ti4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4960]
_cell_length_b [6.4423]
_cell_length_c [7.3400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiTiPO5]
_chemical_formula_sum '[Li4 Ti4 P4 O20]'
_cell_volume [354.4591]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Ti Ti1 4 0.1668 0.2500 0.7192 1
P P2 4 0.1262 0.7500 0.6255 1
O O3 8 0.1286 0.5566 0.7502 1
O O4 4 0.0475 0.2500 0.4879 1
O O5 4 0.1119 0.7500 0.1523 1
O O6 4 0.2069 0.2500 0.9987 1
] | 3.11 | 0.0 | 0.5568 | 0.0 |
MP | Li6Mn5O10 | data_[Li12Mn10O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.7442]
_cell_length_b [14.7942]
_cell_length_c [5.1760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8072]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li6Mn5O10]
_chemical_formula_sum '[Li12 Mn10 O20]'
_cell_volume [439.3290]
_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 0.1634 0.2854 0.5995 1
Li Li1 4 0.2140 0.1024 0.5862 1
Li Li2 4 0.3242 0.4079 0.3990 1
Mn Mn3 4 0.4708 0.0983 0.0329 1
Mn Mn4 4 0.4917 0.7037 0.0206 1
Mn Mn5 2 0.4796 0.5000 0.9689 1
O O6 4 0.1260 0.1084 0.2283 1
O O7 4 0.1398 0.3065 0.2255 1
O O8 4 0.3712 0.8033 0.7969 1
O O9 4 0.3848 0.3805 0.7526 1
O O10 2 0.1513 0.5000 0.2028 1
O O11 2 0.3359 0.0000 0.8124 1
] | 0.752 | 0.051 | 0.2658 | 0.0552 |
MP | Na7Al4P9O32 | data_[Na14Al8P18O64]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [14.2236]
_cell_length_b [14.2236]
_cell_length_c [6.2374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Na7Al4P9O32]
_chemical_formula_sum '[Na14 Al8 P18 O64]'
_cell_volume [1261.8960]
_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 8 0.0770 0.7410 0.5923 1
Na Na1 4 0.0000 0.5000 0.3154 1
Na Na2 2 0.0000 0.0000 0.5000 1
Al Al3 8 0.1221 0.1791 0.8629 1
P P4 8 0.0382 0.7004 0.1005 1
P P5 8 0.1277 0.2420 0.3501 1
P P6 2 0.0000 0.0000 0.0000 1
O O7 8 0.0109 0.2560 0.9066 1
O O8 8 0.0419 0.3136 0.2881 1
O O9 8 0.0523 0.0684 0.8475 1
O O10 8 0.0729 0.6010 0.0609 1
O O11 8 0.0965 0.1928 0.5572 1
O O12 8 0.1125 0.7640 0.2040 1
O O13 8 0.1373 0.1687 0.1716 1
O O14 8 0.1951 0.2885 0.8793 1
] | 4.981 | 0.006 | 0.6722 | 0.0101 |
MP | Li3Co3OF7 | data_[Li6Co6O2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4107]
_cell_length_b [6.0986]
_cell_length_c [6.0381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5627]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li3Co3OF7]
_chemical_formula_sum '[Li6 Co6 O2 F14]'
_cell_volume [315.6987]
_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 0.0053 0.0000 0.9989 1
Li Li1 2 0.1155 0.5000 0.3526 1
Li Li2 2 0.1262 0.5000 0.8832 1
Co Co3 4 0.3719 0.2439 0.3598 1
Co Co4 2 0.2560 0.0000 0.7861 1
O O5 2 0.3817 0.0000 0.1624 1
F F6 4 0.1174 0.2623 0.6215 1
F F7 4 0.1324 0.2660 0.1318 1
F F8 2 0.3651 0.5000 0.1173 1
F F9 2 0.3716 0.5000 0.5908 1
F F10 2 0.3848 0.0000 0.6327 1
] | 2.772 | 0.04 | 0.5296 | 0.0456 |
MP | Te8MoW3 | data_[Te8Mo1W3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.5550]
_cell_length_b [3.5550]
_cell_length_c [40.1268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te8MoW3]
_chemical_formula_sum '[Te8 Mo1 W3]'
_cell_volume [439.1730]
_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
[
Te Te0 1 0.0000 0.0000 0.0487 1
Te Te1 1 0.0000 0.0000 0.1392 1
Te Te2 1 0.0000 0.0000 0.4244 1
Te Te3 1 0.0000 0.0000 0.5149 1
Te Te4 1 0.6667 0.3333 0.2366 1
Te Te5 1 0.6667 0.3333 0.3270 1
Te Te6 1 0.6667 0.3333 0.6123 1
Te Te7 1 0.6667 0.3333 0.7028 1
Mo Mo8 1 0.0000 0.0000 0.2818 1
W W9 1 0.0000 0.0000 0.6575 1
W W10 1 0.6667 0.3333 0.0939 1
W W11 1 0.6667 0.3333 0.4697 1
] | 1.118 | 0.019 | 0.3355 | 0.0254 |
MP | K2S3 | data_[K8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.3442]
_cell_length_b [10.2284]
_cell_length_c [7.5876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2S3]
_chemical_formula_sum '[K8 S12]'
_cell_volume [569.9762]
_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 0.1057 0.6131 1
K K1 4 0.0000 0.4175 0.8430 1
S S2 8 0.2299 0.1572 0.9996 1
S S3 4 0.0000 0.1998 0.1540 1
] | 1.286 | 0.0 | 0.3626 | 0.0 |
MP | Cr19O48 | data_[Cr19O48]
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 [P1]
_cell_length_a [5.0086]
_cell_length_b [10.2792]
_cell_length_c [17.3437]
_cell_angle_alpha [89.7145]
_cell_angle_beta [89.2731]
_cell_angle_gamma [89.9258]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cr19O48]
_chemical_formula_sum '[Cr19 O48]'
_cell_volume [892.8564]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.2236 0.0668 0.9764 1
Cr Cr1 1 0.2277 0.7556 0.2946 1
Cr Cr2 1 0.2337 0.4717 0.6537 1
Cr Cr3 1 0.2339 0.0274 0.6557 1
Cr Cr4 1 0.2367 0.7490 0.9422 1
Cr Cr5 1 0.2875 0.5260 0.1510 1
Cr Cr6 1 0.2912 0.9752 0.1567 1
Cr Cr7 1 0.2963 0.2504 0.4463 1
Cr Cr8 1 0.4129 0.7434 0.7468 1
Cr Cr9 1 0.5867 0.2504 0.2482 1
Cr Cr10 1 0.7065 0.0233 0.8482 1
Cr Cr11 1 0.7150 0.4753 0.8431 1
Cr Cr12 1 0.7166 0.7502 0.5607 1
Cr Cr13 1 0.7571 0.5309 0.3425 1
Cr Cr14 1 0.7591 0.9698 0.3440 1
Cr Cr15 1 0.7618 0.2456 0.0548 1
Cr Cr16 1 0.7683 0.5649 0.0202 1
Cr Cr17 1 0.7687 0.4359 0.5271 1
Cr Cr18 1 0.7704 0.0636 0.5274 1
O O19 1 0.0370 0.6160 0.3567 1
O O20 1 0.0403 0.8864 0.3616 1
O O21 1 0.0481 0.2258 0.0009 1
O O22 1 0.0786 0.4959 0.0787 1
O O23 1 0.1059 0.3769 0.4674 1
O O24 1 0.1059 0.1237 0.4680 1
O O25 1 0.1065 0.8771 0.2147 1
O O26 1 0.1113 0.0026 0.0737 1
O O27 1 0.1297 0.6278 0.2092 1
O O28 1 0.1842 0.7488 0.8463 1
O O29 1 0.1869 0.6198 0.7017 1
O O30 1 0.2013 0.8798 0.7058 1
O O31 1 0.3603 0.1144 0.2033 1
O O32 1 0.3652 0.3879 0.1978 1
O O33 1 0.3745 0.1255 0.7125 1
O O34 1 0.3756 0.2510 0.3528 1
O O35 1 0.3819 0.8884 0.9672 1
O O36 1 0.3868 0.3779 0.7110 1
O O37 1 0.4236 0.0996 0.8868 1
O O38 1 0.4362 0.4938 0.5772 1
O O39 1 0.4392 0.0059 0.5798 1
O O40 1 0.4497 0.6318 0.9638 1
O O41 1 0.4621 0.3924 0.8711 1
O O42 1 0.4630 0.7507 0.5064 1
O O43 1 0.5416 0.6255 0.2979 1
O O44 1 0.5439 0.8755 0.2989 1
O O45 1 0.5496 0.1292 0.0333 1
O O46 1 0.5578 0.9009 0.1324 1
O O47 1 0.5624 0.6010 0.1176 1
O O48 1 0.5842 0.2498 0.5053 1
O O49 1 0.6079 0.6250 0.7926 1
O O50 1 0.6175 0.0117 0.4274 1
O O51 1 0.6197 0.3843 0.0300 1
O O52 1 0.6199 0.4892 0.4269 1
O O53 1 0.6266 0.7521 0.6574 1
O O54 1 0.6274 0.8862 0.8014 1
O O55 1 0.8119 0.3942 0.2915 1
O O56 1 0.8122 0.2444 0.1500 1
O O57 1 0.8129 0.1070 0.2934 1
O O58 1 0.8497 0.1219 0.7903 1
O O59 1 0.8966 0.3889 0.7870 1
O O60 1 0.9001 0.6159 0.5412 1
O O61 1 0.9027 0.8833 0.5401 1
O O62 1 0.9085 0.5135 0.9197 1
O O63 1 0.9194 0.9964 0.9221 1
O O64 1 0.9475 0.0991 0.6253 1
O O65 1 0.9496 0.3971 0.6246 1
O O66 1 0.9581 0.7311 0.9962 1
] | 0.345 | 0.085 | 0.1596 | 0.082 |
MP | Li16Fe4SiO16 | data_[Li16Fe4Si1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4801]
_cell_length_b [6.4074]
_cell_length_c [10.9635]
_cell_angle_alpha [89.0484]
_cell_angle_beta [89.8584]
_cell_angle_gamma [89.5536]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li16Fe4SiO16]
_chemical_formula_sum '[Li16 Fe4 Si1 O16]'
_cell_volume [384.8987]
_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
[
Li Li0 1 0.0553 0.9388 0.1771 1
Li Li1 1 0.0593 0.5499 0.1739 1
Li Li2 1 0.1090 0.0198 0.6591 1
Li Li3 1 0.1252 0.2429 0.4110 1
Li Li4 1 0.3565 0.2324 0.9338 1
Li Li5 1 0.3991 0.0155 0.1577 1
Li Li6 1 0.4027 0.4848 0.1305 1
Li Li7 1 0.4582 0.8437 0.6993 1
Li Li8 1 0.5098 0.2944 0.3089 1
Li Li9 1 0.6458 0.9930 0.8536 1
Li Li10 1 0.6582 0.5150 0.8450 1
Li Li11 1 0.6726 0.7538 0.0771 1
Li Li12 1 0.8033 0.9802 0.3478 1
Li Li13 1 0.8349 0.5224 0.3503 1
Li Li14 1 0.8355 0.7605 0.5721 1
Li Li15 1 0.9752 0.2215 0.8243 1
Fe Fe16 1 0.1390 0.7672 0.9146 1
Fe Fe17 1 0.3383 0.7400 0.4036 1
Fe Fe18 1 0.6634 0.2516 0.5868 1
Fe Fe19 1 0.8375 0.2514 0.0828 1
Si Si20 1 0.1706 0.5027 0.6646 1
O O21 1 0.1876 0.2544 0.0871 1
O O22 1 0.2075 0.7268 0.5882 1
O O23 1 0.2170 0.9877 0.3293 1
O O24 1 0.2228 0.4984 0.3258 1
O O25 1 0.2580 0.0040 0.8226 1
O O26 1 0.2613 0.7525 0.0769 1
O O27 1 0.2859 0.5323 0.8035 1
O O28 1 0.3004 0.2994 0.5973 1
O O29 1 0.6728 0.7415 0.4283 1
O O30 1 0.7034 0.2537 0.9242 1
O O31 1 0.7270 0.4852 0.1756 1
O O32 1 0.7315 0.0104 0.1712 1
O O33 1 0.7525 0.0057 0.6721 1
O O34 1 0.7672 0.2491 0.4283 1
O O35 1 0.8018 0.7503 0.9138 1
O O36 1 0.8720 0.4575 0.6775 1
] | 2.199 | 0.105 | 0.4763 | 0.0964 |
MP | Ge2S3I2 | data_[Ge8S12I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [11.3356]
_cell_length_b [11.3356]
_cell_length_c [10.0121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Ge2S3I2]
_chemical_formula_sum '[Ge8 S12 I8]'
_cell_volume [1114.1440]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 6 0.1885 0.7184 0.2298 1
Ge Ge1 2 0.3333 0.6667 0.9468 1
S S2 6 0.1209 0.5101 0.3138 1
S S3 6 0.1757 0.7217 0.0066 1
I I4 6 0.0166 0.7821 0.3124 1
I I5 2 0.3333 0.6667 0.6949 1
] | 2.254 | 0.0 | 0.4819 | 0.0 |
MP | K3Mo3Se14 | data_[K48Mo48Se224]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [24.3151]
_cell_length_b [18.0883]
_cell_length_c [20.8495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K3Mo3Se14]
_chemical_formula_sum '[K48 Mo48 Se224]'
_cell_volume [9169.9729]
_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
[
K K0 8 0.1216 0.0581 0.8606 1
K K1 8 0.1236 0.4613 0.3296 1
K K2 8 0.1257 0.3182 0.1191 1
K K3 8 0.1287 0.1845 0.6226 1
K K4 8 0.2478 0.2768 0.8397 1
K K5 4 0.0000 0.0336 0.1346 1
K K6 4 0.0000 0.4815 0.5944 1
Mo Mo7 8 0.0563 0.2343 0.3917 1
Mo Mo8 8 0.0574 0.3058 0.8940 1
Mo Mo9 8 0.1866 0.0456 0.0774 1
Mo Mo10 8 0.1986 0.4494 0.5741 1
Mo Mo11 8 0.2465 0.0093 0.1865 1
Mo Mo12 4 0.0000 0.2498 0.7894 1
Mo Mo13 4 0.0000 0.2548 0.2775 1
Se Se14 8 0.0663 0.3597 0.7795 1
Se Se15 8 0.0667 0.1454 0.2966 1
Se Se16 8 0.0949 0.1058 0.0304 1
Se Se17 8 0.1079 0.2359 0.7998 1
Se Se18 8 0.1084 0.2709 0.2855 1
Se Se19 8 0.1101 0.0229 0.5101 1
Se Se20 8 0.1122 0.3637 0.5496 1
Se Se21 8 0.1228 0.4878 0.9971 1
Se Se22 8 0.1318 0.2470 0.9698 1
Se Se23 8 0.1333 0.3129 0.4448 1
Se Se24 8 0.1384 0.0072 0.6818 1
Se Se25 8 0.1452 0.4956 0.1729 1
Se Se26 8 0.1487 0.1830 0.4488 1
Se Se27 8 0.1501 0.3756 0.9342 1
Se Se28 8 0.1782 0.1173 0.1831 1
Se Se29 8 0.1902 0.3781 0.6814 1
Se Se30 8 0.2407 0.1628 0.0513 1
Se Se31 8 0.2410 0.0688 0.9703 1
Se Se32 8 0.2459 0.0160 0.3149 1
Se Se33 8 0.2462 0.2411 0.1747 1
Se Se34 8 0.2466 0.0679 0.5855 1
Se Se35 8 0.2489 0.1037 0.7668 1
Se Se36 4 0.0000 0.0293 0.3223 1
Se Se37 4 0.0000 0.1237 0.7253 1
Se Se38 4 0.0000 0.1237 0.4317 1
Se Se39 4 0.0000 0.1901 0.8988 1
Se Se40 4 0.0000 0.2345 0.6633 1
Se Se41 4 0.0000 0.2347 0.4979 1
Se Se42 4 0.0000 0.2365 0.1490 1
Se Se43 4 0.0000 0.3434 0.9966 1
Se Se44 4 0.0000 0.3478 0.3673 1
Se Se45 4 0.0000 0.3597 0.1903 1
Se Se46 4 0.0000 0.4238 0.9052 1
Se Se47 4 0.0000 0.4794 0.7690 1
] | 0.891 | 0.015 | 0.2943 | 0.021 |
MP | Rb2PtC2 | data_[Rb2Pt1C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.4714]
_cell_length_b [5.4714]
_cell_length_c [5.2487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb2PtC2]
_chemical_formula_sum '[Rb2 Pt1 C2]'
_cell_volume [136.0753]
_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
[
Rb Rb0 2 0.3333 0.6667 0.2753 1
Pt Pt1 1 0.0000 0.0000 0.0000 1
C C2 2 0.0000 0.0000 0.3785 1
] | 1.136 | 0.0 | 0.3386 | 0.0 |
MP | Li2Cu(Si2O5)2 | data_[Li8Cu4Si16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.7819]
_cell_length_b [7.7788]
_cell_length_c [10.9399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5652]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2Cu(Si2O5)2]
_chemical_formula_sum '[Li8 Cu4 Si16 O40]'
_cell_volume [853.3017]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0801 0.7500 0.9925 1
Li Li1 2 0.1256 0.2500 0.6284 1
Li Li2 2 0.3817 0.7500 0.0976 1
Li Li3 2 0.4763 0.2500 0.5669 1
Si Si4 4 0.0039 0.5624 0.7462 1
Si Si5 4 0.2270 0.5432 0.4726 1
Si Si6 4 0.2632 0.0541 0.9234 1
Cu Cu7 4 0.2767 0.0001 0.2169 1
Si Si8 4 0.4175 0.5488 0.7500 1
O O9 4 0.0773 0.0465 0.4138 1
O O10 4 0.0878 0.0397 0.1686 1
O O11 4 0.1285 0.0774 0.7867 1
O O12 4 0.2338 0.5642 0.0300 1
O O13 4 0.2816 0.0189 0.6279 1
O O14 4 0.3299 0.0210 0.4073 1
O O15 4 0.3797 0.5375 0.8820 1
O O16 4 0.4604 0.5723 0.2446 1
O O17 2 0.0806 0.7500 0.7747 1
O O18 2 0.1959 0.7500 0.4598 1
O O19 2 0.3134 0.2500 0.9747 1
O O20 2 0.4448 0.7500 0.7228 1
] | 0.886 | 0.106 | 0.2934 | 0.0971 |
MP | BaSrCaWO6 | data_[Ba2Sr2Ca2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2554]
_cell_length_b [5.9593]
_cell_length_c [5.9863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0527]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaSrCaWO6]
_chemical_formula_sum '[Ba2 Sr2 Ca2 W2 O12]'
_cell_volume [299.4998]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2506 0.5000 0.7539 1
Sr Sr1 2 0.2479 0.0000 0.2319 1
Ca Ca2 2 0.0009 0.0000 0.4999 1
W W3 2 0.0003 0.5000 0.0008 1
O O4 4 0.0392 0.2591 0.8228 1
O O5 4 0.4595 0.2231 0.1964 1
O O6 2 0.2282 0.5000 0.2866 1
O O7 2 0.2746 0.0000 0.6885 1
] | 3.405 | 0.014 | 0.5785 | 0.0199 |
MP | Li2CoSn(PO4)2 | data_[Li4Co2Sn2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
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 [P-1]
_cell_length_a [4.8414]
_cell_length_b [6.3023]
_cell_length_c [11.2445]
_cell_angle_alpha [89.9575]
_cell_angle_beta [89.3031]
_cell_angle_gamma [88.8107]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2CoSn(PO4)2]
_chemical_formula_sum '[Li4 Co2 Sn2 P4 O16]'
_cell_volume [342.9925]
_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 0.0000 0.0000 0.0000 1
Li Li1 1 0.0000 0.5000 0.0000 1
Li Li2 1 0.5000 0.0000 0.5000 1
Li Li3 1 0.5000 0.5000 0.5000 1
Co Co4 2 0.0651 0.2528 0.2929 1
Sn Sn5 2 0.4833 0.2451 0.7756 1
P P6 2 0.0794 0.7503 0.4250 1
P P7 2 0.3486 0.7499 0.8792 1
O O8 2 0.1920 0.9488 0.8254 1
O O9 2 0.1929 0.7421 0.5539 1
O O10 2 0.2100 0.9519 0.3645 1
O O11 2 0.2140 0.5577 0.8127 1
O O12 2 0.2168 0.5529 0.3582 1
O O13 2 0.2390 0.2462 0.5840 1
O O14 2 0.2570 0.7376 0.0112 1
O O15 2 0.3363 0.2449 0.1389 1
] | 2.194 | 0.081 | 0.4758 | 0.079 |
MP | Li3Tb3(TeO6)2 | data_[Li24Tb24Te16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.4534]
_cell_length_b [12.4534]
_cell_length_c [12.4534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Li3Tb3(TeO6)2]
_chemical_formula_sum '[Li24 Tb24 Te16 O96]'
_cell_volume [1931.3523]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 24 0.0000 0.2500 0.3750 1
Tb Tb1 24 0.0000 0.2500 0.1250 1
Te Te2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0257 0.0528 0.6459 1
] | 3.522 | 0.0 | 0.5867 | 0.0 |
MP | NbGaTc2 | data_[Nb2Ga2Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5513]
_cell_length_b [10.8929]
_cell_length_c [15.3385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NbGaTc2]
_chemical_formula_sum '[Nb2 Ga2 Tc4]'
_cell_volume [1595.8460]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.5000 0.5000 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
Tc Tc2 4 0.2342 0.5000 0.5000 1
] | 0.047 | 3.458 | 0.0359 | 0.8398 |
MP | La2Si2O7 | data_[La8Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5272]
_cell_length_b [8.8512]
_cell_length_c [14.3452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5005]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2Si2O7]
_chemical_formula_sum '[La8 Si8 O28]'
_cell_volume [648.3740]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1680 0.6080 0.4108 1
La La1 4 0.4822 0.6885 0.7335 1
Si Si2 4 0.0441 0.0056 0.3209 1
Si Si3 4 0.2498 0.2453 0.9736 1
O O4 4 0.0272 0.6533 0.5525 1
O O5 4 0.0316 0.1702 0.6700 1
O O6 4 0.2009 0.0805 0.4324 1
O O7 4 0.2194 0.0235 0.2505 1
O O8 4 0.2394 0.5876 0.2402 1
O O9 4 0.4168 0.1447 0.9198 1
O O10 4 0.4374 0.2420 0.0932 1
] | 4.799 | 0.0 | 0.6629 | 0.0 |
MP | HfTlCuS3 | data_[Hf4Tl4Cu4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7110]
_cell_length_b [14.4075]
_cell_length_c [9.7600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HfTlCuS3]
_chemical_formula_sum '[Hf4 Tl4 Cu4 S12]'
_cell_volume [521.8239]
_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
[
Hf Hf0 4 0.0000 0.0000 0.0000 1
Tl Tl1 4 0.0000 0.2557 0.7500 1
Cu Cu2 4 0.0000 0.4619 0.2500 1
S S3 8 0.0000 0.3803 0.0484 1
S S4 4 0.0000 0.0606 0.2500 1
] | 0.797 | 0.0 | 0.2753 | 0.0 |
MP | NaSbO12 | data_[Na2Sb2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [9.4025]
_cell_length_b [9.4025]
_cell_length_c [6.7105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [NaSbO12]
_chemical_formula_sum '[Na2 Sb2 O24]'
_cell_volume [593.2564]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Sb Sb1 2 0.0000 0.0000 0.5000 1
O O2 8 0.0521 0.8669 0.2967 1
O O3 8 0.0855 0.6259 0.3508 1
O O4 8 0.0865 0.3114 0.9482 1
] | 0.637 | 0.355 | 0.2397 | 0.2348 |
MP | PrCu(WO4)2 | data_[Pr2Cu2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2704]
_cell_length_b [7.4655]
_cell_length_c [7.6290]
_cell_angle_alpha [113.9386]
_cell_angle_beta [115.8817]
_cell_angle_gamma [91.1560]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PrCu(WO4)2]
_chemical_formula_sum '[Pr2 Cu2 W4 O16]'
_cell_volume [330.5566]
_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
[
Pr Pr0 2 0.1833 0.2863 0.4595 1
Cu Cu1 2 0.2478 0.6821 0.0072 1
W W2 2 0.2614 0.2951 0.0290 1
W W3 2 0.3534 0.8957 0.7127 1
O O4 2 0.0408 0.3042 0.0880 1
O O5 2 0.1407 0.9910 0.8016 1
O O6 2 0.1789 0.6407 0.5594 1
O O7 2 0.1840 0.3584 0.8009 1
O O8 2 0.2920 0.9891 0.5163 1
O O9 2 0.3845 0.1733 0.2564 1
O O10 2 0.4510 0.5361 0.2541 1
O O11 2 0.4816 0.8261 0.0099 1
] | 1.471 | 0.037 | 0.3896 | 0.0429 |
MP | LiV8F33 | data_[Li2V16F66]
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 [P31c]
_cell_length_a [8.8854]
_cell_length_b [8.8854]
_cell_length_c [18.4449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [LiV8F33]
_chemical_formula_sum '[Li2 V16 F66]'
_cell_volume [1261.1339]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.1340 1
V V1 6 0.0036 0.3386 0.8795 1
V V2 6 0.0055 0.6733 0.2465 1
V V3 2 0.0000 0.0000 0.0063 1
V V4 2 0.3333 0.6667 0.6198 1
F F5 6 0.0642 0.5397 0.8107 1
F F6 6 0.0692 0.8653 0.0506 1
F F7 6 0.0696 0.8649 0.1986 1
F F8 6 0.0709 0.2025 0.4332 1
F F9 6 0.1268 0.6035 0.1873 1
F F10 6 0.1298 0.2718 0.8107 1
F F11 6 0.1315 0.5267 0.4265 1
F F12 6 0.1326 0.5298 0.5762 1
F F13 6 0.2008 0.7338 0.6924 1
F F14 6 0.2015 0.4045 0.3116 1
F F15 6 0.2033 0.4547 0.9278 1
] | 1.161 | 0.035 | 0.3427 | 0.0411 |
MP | Na3Mn5(Ge3O10)2 | data_[Na6Mn10Ge12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3369]
_cell_length_b [10.3465]
_cell_length_c [10.7378]
_cell_angle_alpha [65.4897]
_cell_angle_beta [84.1798]
_cell_angle_gamma [65.1483]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3Mn5(Ge3O10)2]
_chemical_formula_sum '[Na6 Mn10 Ge12 O40]'
_cell_volume [853.0946]
_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 0.0593 0.0622 0.8458 1
Na Na1 2 0.3733 0.3882 0.9487 1
Na Na2 2 0.3833 0.3701 0.4213 1
Mn Mn3 2 0.0617 0.0525 0.3464 1
Mn Mn4 2 0.1595 0.1767 0.0478 1
Mn Mn5 2 0.1771 0.1525 0.5385 1
Mn Mn6 2 0.2680 0.2710 0.7390 1
Mn Mn7 1 0.0000 0.5000 0.5000 1
Mn Mn8 1 0.5000 0.0000 0.0000 1
Ge Ge9 2 0.0484 0.4377 0.2005 1
Ge Ge10 2 0.2195 0.6596 0.0666 1
Ge Ge11 2 0.2412 0.6561 0.5571 1
Ge Ge12 2 0.3345 0.7679 0.7612 1
Ge Ge13 2 0.3481 0.7679 0.2556 1
Ge Ge14 2 0.4403 0.0527 0.3027 1
O O15 2 0.0430 0.8250 0.0077 1
O O16 2 0.0473 0.2777 0.1747 1
O O17 2 0.0636 0.8294 0.5134 1
O O18 2 0.0855 0.2901 0.6492 1
O O19 2 0.1095 0.3872 0.3731 1
O O20 2 0.1331 0.3928 0.8631 1
O O21 2 0.1648 0.9416 0.7013 1
O O22 2 0.1803 0.9454 0.2082 1
O O23 2 0.2026 0.4841 0.0993 1
O O24 2 0.2260 0.4883 0.5701 1
O O25 2 0.2827 0.0794 0.9290 1
O O26 2 0.2839 0.0473 0.4070 1
O O27 2 0.3109 0.6272 0.2213 1
O O28 2 0.3392 0.6198 0.7129 1
O O29 2 0.3683 0.6667 0.9457 1
O O30 2 0.3865 0.1167 0.1227 1
O O31 2 0.3883 0.6807 0.4381 1
O O32 2 0.3893 0.1269 0.6336 1
O O33 2 0.4786 0.2255 0.8249 1
O O34 2 0.4910 0.2059 0.2994 1
] | 0.393 | 0.0 | 0.1745 | 0.0 |
MP | Ti3Fe5O12 | data_[Ti3Fe5O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P1]
_cell_length_a [5.1568]
_cell_length_b [5.5443]
_cell_length_c [7.5944]
_cell_angle_alpha [95.3204]
_cell_angle_beta [90.2349]
_cell_angle_gamma [90.0318]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti3Fe5O12]
_chemical_formula_sum '[Ti3 Fe5 O12]'
_cell_volume [216.1935]
_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
[
Ti Ti0 1 0.0018 0.2873 0.3578 1
Ti Ti1 1 0.5059 0.7829 0.3492 1
Ti Ti2 1 0.9950 0.3041 0.8615 1
Fe Fe3 1 0.4990 0.2090 0.1424 1
Fe Fe4 1 0.5005 0.7910 0.8538 1
Fe Fe5 1 0.5008 0.2056 0.6474 1
Fe Fe6 1 0.9986 0.7168 0.6452 1
Fe Fe7 1 0.9995 0.7143 0.1390 1
O O8 1 0.1504 0.3335 0.5834 1
O O9 1 0.1662 0.6377 0.8914 1
O O10 1 0.1898 0.0228 0.2672 1
O O11 1 0.3053 0.5170 0.2678 1
O O12 1 0.3192 0.1475 0.8858 1
O O13 1 0.3759 0.8497 0.5843 1
O O14 1 0.6272 0.8392 0.1012 1
O O15 1 0.6790 0.1514 0.4088 1
O O16 1 0.6915 0.4959 0.7583 1
O O17 1 0.7999 0.0234 0.7658 1
O O18 1 0.8218 0.6416 0.3988 1
O O19 1 0.8724 0.3296 0.0909 1
] | 1.442 | 0.046 | 0.3856 | 0.0509 |
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