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 | Li3VF6 | data_[Li6V2F12]
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 [P-31c]
_cell_length_a [5.1542]
_cell_length_b [5.1542]
_cell_length_c [9.7042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Li3VF6]
_chemical_formula_sum '[Li6 V2 F12]'
_cell_volume [223.2612]
_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 0.3333 0.6667 0.9470 1
Li Li1 2 0.0000 0.0000 0.2500 1
V V2 2 0.3333 0.6667 0.2500 1
F F3 12 0.0278 0.3553 0.1309 1
] | 2.514 | 0.035 | 0.5068 | 0.0411 |
MP | AgBiS2 | data_[Ag4Bi4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.6211]
_cell_length_b [5.6211]
_cell_length_c [11.5383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [AgBiS2]
_chemical_formula_sum '[Ag4 Bi4 S8]'
_cell_volume [364.5777]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0000 0.5000 1
Bi Bi1 4 0.0000 0.0000 0.0000 1
S S2 8 0.0000 0.0000 0.2466 1
] | 0.23 | 0.047 | 0.1198 | 0.0518 |
MP | KP(HO2)2 | data_[K4P4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2009]
_cell_length_b [4.5595]
_cell_length_c [14.4859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0318]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KP(HO2)2]
_chemical_formula_sum '[K4 P4 H8 O16]'
_cell_volume [409.3017]
_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
[
K K0 4 0.2330 0.0117 0.8658 1
P P1 4 0.2609 0.0373 0.6246 1
H H2 4 0.2607 0.5060 0.6840 1
H H3 2 0.0000 0.0000 0.5000 1
H H4 2 0.5000 0.0000 0.5000 1
O O5 4 0.0956 0.1673 0.5519 1
O O6 4 0.1634 0.7052 0.1831 1
O O7 4 0.3359 0.2012 0.1903 1
O O8 4 0.4662 0.5779 0.0775 1
] | 5.363 | 0.007 | 0.6907 | 0.0115 |
MP | CsMg30WO32 | data_[Cs1Mg30W1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.7026]
_cell_length_b [8.7026]
_cell_length_c [8.6908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsMg30WO32]
_chemical_formula_sum '[Cs1 Mg30 W1 O32]'
_cell_volume [658.1966]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2535 0.2550 1
Mg Mg2 8 0.2450 0.5000 0.2541 1
Mg Mg3 4 0.2491 0.2491 0.5000 1
Mg Mg4 4 0.2493 0.2493 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
W W9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2505 0.2505 0.2490 1
O O11 4 0.0000 0.2577 0.5000 1
O O12 4 0.0000 0.2852 0.0000 1
O O13 4 0.0000 0.5000 0.2575 1
O O14 4 0.2514 0.5000 0.0000 1
O O15 4 0.2525 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2852 1
O O17 2 0.5000 0.5000 0.2531 1
] | 2.694 | 0.154 | 0.5229 | 0.1286 |
MP | K5HfIn(MoO4)6 | data_[K30Hf6In6Mo36O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hf 1.3000 1.5500 0.8500
In 1.7800 1.5500 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [10.7871]
_cell_length_b [10.7871]
_cell_length_c [38.4850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [K5HfIn(MoO4)6]
_chemical_formula_sum '[K30 Hf6 In6 Mo36 O144]'
_cell_volume [3878.2226]
_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
[
K K0 9 0.0003 0.3870 0.2496 1
K K1 9 0.0530 0.7192 0.0838 1
K K2 3 0.0000 0.0000 0.1462 1
K K3 3 0.0000 0.0000 0.3538 1
K K4 3 0.0000 0.0000 0.6468 1
K K5 3 0.0000 0.0000 0.8531 1
Hf Hf6 3 0.0000 0.0000 0.0008 1
Hf Hf7 3 0.0000 0.0000 0.2492 1
In In8 3 0.0000 0.0000 0.4994 1
In In9 3 0.0000 0.0000 0.7507 1
Mo Mo10 9 0.0160 0.3887 0.3658 1
Mo Mo11 9 0.0169 0.6278 0.8659 1
Mo Mo12 9 0.0550 0.3501 0.4676 1
Mo Mo13 9 0.0562 0.7067 0.9673 1
O O14 9 0.0015 0.7275 0.3445 1
O O15 9 0.0018 0.2746 0.8452 1
O O16 9 0.0191 0.7746 0.8869 1
O O17 9 0.0195 0.2444 0.3865 1
O O18 9 0.0292 0.8625 0.9670 1
O O19 9 0.0300 0.1706 0.4654 1
O O20 9 0.0606 0.6681 0.8219 1
O O21 9 0.0607 0.3921 0.3218 1
O O22 9 0.0793 0.8982 0.2189 1
O O23 9 0.0833 0.1878 0.7173 1
O O24 9 0.1072 0.6858 0.2802 1
O O25 9 0.1093 0.4232 0.7796 1
O O26 9 0.1654 0.0290 0.0328 1
O O27 9 0.1713 0.1412 0.5348 1
O O28 9 0.1819 0.1030 0.2815 1
O O29 9 0.1881 0.0845 0.7824 1
] | 3.554 | 0.001 | 0.5889 | 0.0024 |
MP | Y2Cl3 | data_[Y8Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.8343]
_cell_length_b [3.8600]
_cell_length_c [10.3722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8538]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y2Cl3]
_chemical_formula_sum '[Y8 Cl12]'
_cell_volume [549.8308]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0849 0.5000 0.9517 1
Y Y1 4 0.1377 0.0000 0.2903 1
Cl Cl2 4 0.0429 0.0000 0.7386 1
Cl Cl3 4 0.1619 0.5000 0.5066 1
Cl Cl4 4 0.2239 0.0000 0.1176 1
] | 0.761 | 0.0 | 0.2677 | 0.0 |
MP | Li3MgV8O16 | data_[Li6Mg2V16O32]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3676]
_cell_length_b [6.0346]
_cell_length_c [10.3212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li3MgV8O16]
_chemical_formula_sum '[Li6 Mg2 V16 O32]'
_cell_volume [612.7958]
_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 0.1247 0.0000 0.3710 1
Li Li1 2 0.1283 0.5000 0.8776 1
Li Li2 2 0.4994 0.5000 0.9987 1
Mg Mg3 2 0.3143 0.5000 0.4365 1
V V4 4 0.3104 0.2570 0.1855 1
V V5 4 0.3113 0.2500 0.6927 1
V V6 2 0.0007 0.5000 0.5033 1
V V7 2 0.0625 0.0000 0.6893 1
V V8 2 0.0634 0.5000 0.1851 1
V V9 2 0.3113 0.0000 0.9336 1
O O10 4 0.1933 0.2223 0.8149 1
O O11 4 0.1945 0.2663 0.2935 1
O O12 4 0.4280 0.2252 0.0721 1
O O13 4 0.4330 0.2639 0.5668 1
O O14 2 0.1963 0.0000 0.5826 1
O O15 2 0.1977 0.5000 0.5666 1
O O16 2 0.2020 0.5000 0.0774 1
O O17 2 0.2104 0.0000 0.0669 1
O O18 2 0.4191 0.5000 0.2923 1
O O19 2 0.4231 0.0000 0.8218 1
O O20 2 0.4272 0.0000 0.3011 1
O O21 2 0.4285 0.5000 0.7954 1
] | 0.282 | 0.023 | 0.1386 | 0.0295 |
MP | C | data_[C240]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [14.2957]
_cell_length_b [14.2957]
_cell_length_c [14.2957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [C]
_chemical_formula_sum '[C240]'
_cell_volume [2921.5701]
_cell_formula_units_Z [240]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 24 0.0064 0.2422 0.9461 1
C C1 24 0.0193 0.5638 0.7397 1
C C2 24 0.0198 0.1482 0.8016 1
C C3 24 0.0325 0.6004 0.2750 1
C C4 24 0.0348 0.7031 0.6384 1
C C5 24 0.0374 0.7195 0.3885 1
C C6 24 0.0601 0.2013 0.1338 1
C C7 24 0.0631 0.1278 0.2041 1
C C8 24 0.0947 0.6570 0.3321 1
C C9 24 0.1173 0.1302 0.8240 1
] | 1.36 | 0.385 | 0.3737 | 0.2482 |
MP | Ba2B5O11 | data_[Ba8B20O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7998]
_cell_length_b [16.6091]
_cell_length_c [8.4007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2B5O11]
_chemical_formula_sum '[Ba8 B20 O44]'
_cell_volume [910.7261]
_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 0.0981 0.0677 0.8091 1
Ba Ba1 4 0.4683 0.7160 0.9000 1
B B2 4 0.0135 0.6621 0.1228 1
B B3 4 0.0238 0.2421 0.1347 1
B B4 4 0.2678 0.1286 0.2437 1
B B5 4 0.3595 0.5189 0.7135 1
B B6 4 0.3604 0.5824 0.2086 1
O O7 4 0.0374 0.6897 0.9598 1
O O8 4 0.0757 0.7294 0.2452 1
O O9 4 0.1532 0.5923 0.1751 1
O O10 4 0.1791 0.1925 0.1167 1
O O11 4 0.1971 0.1384 0.3908 1
O O12 4 0.2193 0.0502 0.1594 1
O O13 4 0.2944 0.5853 0.5939 1
O O14 4 0.3114 0.5623 0.8476 1
O O15 4 0.4270 0.5049 0.2546 1
O O16 4 0.4342 0.1659 0.8663 1
O O17 4 0.4992 0.1428 0.2940 1
] | 0.012 | 0.106 | 0.0122 | 0.0971 |
MP | Ho2ZrS5 | data_[Ho8Zr4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.5832]
_cell_length_b [7.7394]
_cell_length_c [7.2528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ho2ZrS5]
_chemical_formula_sum '[Ho8 Zr4 S20]'
_cell_volume [650.1894]
_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
[
Ho Ho0 8 0.1793 0.0028 0.9790 1
Zr Zr1 4 0.0068 0.7500 0.4208 1
S S2 8 0.0956 0.0380 0.3389 1
S S3 4 0.0025 0.7500 0.0493 1
S S4 4 0.1825 0.7500 0.6694 1
S S5 4 0.2088 0.2500 0.6919 1
] | 1.233 | 0.002 | 0.3543 | 0.0042 |
MP | Tl4HgBr6 | data_[Tl8Hg2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [9.1119]
_cell_length_b [9.1119]
_cell_length_c [9.1344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Tl4HgBr6]
_chemical_formula_sum '[Tl8 Hg2 Br12]'
_cell_volume [758.4040]
_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
[
Tl Tl0 8 0.1530 0.3470 0.2500 1
Hg Hg1 2 0.0000 0.0000 0.0000 1
Br Br2 8 0.1370 0.6859 0.0000 1
Br Br3 4 0.0000 0.0000 0.2842 1
] | 1.832 | 0.013 | 0.4359 | 0.0188 |
MP | CaCo3(P2O7)2 | data_[Ca2Co6P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4539]
_cell_length_b [7.7212]
_cell_length_c [9.5299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8373]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaCo3(P2O7)2]
_chemical_formula_sum '[Ca2 Co6 P8 O28]'
_cell_volume [509.1186]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.5000 0.0000 0.0000 1
Co Co1 4 0.1855 0.1270 0.5250 1
Co Co2 2 0.0000 0.0000 0.0000 1
P P3 4 0.1196 0.7036 0.8090 1
P P4 4 0.4019 0.0652 0.2965 1
O O5 4 0.0082 0.7121 0.6371 1
O O6 4 0.0286 0.5781 0.8879 1
O O7 4 0.1699 0.6235 0.3929 1
O O8 4 0.2756 0.1178 0.1312 1
O O9 4 0.3246 0.6224 0.8245 1
O O10 4 0.3795 0.1919 0.4119 1
O O11 4 0.3944 0.5233 0.1954 1
] | 0.813 | 0.0 | 0.2787 | 0.0 |
MP | Te2Pb3(BrO3)2 | data_[Te8Pb12Br8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2352]
_cell_length_b [5.7737]
_cell_length_c [11.2565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0274]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Te2Pb3(BrO3)2]
_chemical_formula_sum '[Te8 Pb12 Br8 O24]'
_cell_volume [1081.8407]
_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
[
Te Te0 4 0.1008 0.5000 0.0521 1
Te Te1 4 0.1300 0.0000 0.5850 1
Pb Pb2 4 0.0255 0.0000 0.1976 1
Pb Pb3 4 0.1646 0.5000 0.3903 1
Pb Pb4 4 0.2399 0.5000 0.7909 1
Br Br5 4 0.0398 0.5000 0.6905 1
Br Br6 4 0.1816 0.0000 0.9003 1
O O7 8 0.1321 0.2689 0.1835 1
O O8 8 0.2096 0.2381 0.6119 1
O O9 4 0.0000 0.2865 0.0000 1
O O10 4 0.1112 0.0000 0.4124 1
] | 2.512 | 0.0 | 0.5067 | 0.0 |
MP | LiMgSn2 | data_[Li2Mg2Sn4]
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
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.0447]
_cell_length_b [11.6351]
_cell_length_c [16.5603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiMgSn2]
_chemical_formula_sum '[Li2 Mg2 Sn4]'
_cell_volume [2128.1142]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Mg Mg1 2 0.0000 0.5000 0.5000 1
Sn Sn2 4 0.2486 0.0000 0.0000 1
] | 0.493 | 1.406 | 0.2031 | 0.5487 |
MP | LiVBO4 | data_[Li18V18B18O72]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.8887]
_cell_length_b [12.8887]
_cell_length_c [9.1141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiVBO4]
_chemical_formula_sum '[Li18 V18 B18 O72]'
_cell_volume [1311.1955]
_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
[
Li Li0 18 0.0293 0.2102 0.7346 1
V V1 18 0.0449 0.2398 0.1026 1
B B2 18 0.0205 0.2029 0.4341 1
O O3 18 0.0147 0.3156 0.4368 1
O O4 18 0.0618 0.1917 0.2832 1
O O5 18 0.1050 0.2120 0.5475 1
O O6 18 0.1050 0.5529 0.6011 1
] | 1.694 | 0.103 | 0.4191 | 0.095 |
MP | Li3Cr4O8 | data_[Li9Cr12O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8927]
_cell_length_b [5.8927]
_cell_length_c [14.7014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3Cr4O8]
_chemical_formula_sum '[Li9 Cr12 O24]'
_cell_volume [442.1032]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0000 0.5000 -0.0000 1
Cr Cr1 9 0.0000 0.5000 0.5000 1
Cr Cr2 3 -0.0000 -0.0000 0.5000 1
O O3 18 0.0145 0.5072 0.2386 1
O O4 6 0.0000 0.0000 0.7585 1
] | 0.748 | 0.034 | 0.2649 | 0.0402 |
MP | LiFe4(BO3)4 | data_[Li2Fe8B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.3200]
_cell_length_b [9.0498]
_cell_length_c [11.3660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiFe4(BO3)4]
_chemical_formula_sum '[Li2 Fe8 B8 O24]'
_cell_volume [485.9124]
_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 0.4948 0.2541 0.8461 1
Fe Fe1 2 0.0327 0.0823 0.8750 1
Fe Fe2 2 0.4682 0.0795 0.6226 1
Fe Fe3 2 0.5340 0.4067 0.3706 1
Fe Fe4 2 0.9609 0.4146 0.1216 1
B B5 2 0.0456 0.4230 0.8698 1
B B6 2 0.4666 0.4207 0.6274 1
B B7 2 0.5366 0.0801 0.3734 1
B B8 2 0.9542 0.0822 0.1203 1
O O9 2 0.1222 0.4479 0.3231 1
O O10 2 0.1589 0.0576 0.0799 1
O O11 2 0.1653 0.2927 0.8712 1
O O12 2 0.3569 0.0686 0.4300 1
O O13 2 0.3643 0.4568 0.1682 1
O O14 2 0.4084 0.2825 0.6528 1
O O15 2 0.6012 0.0498 0.8255 1
O O16 2 0.6389 0.4468 0.5661 1
O O17 2 0.6442 0.2141 0.3644 1
O O18 2 0.8358 0.4389 0.9145 1
O O19 2 0.8393 0.2208 0.1063 1
O O20 2 0.8606 0.0341 0.6689 1
] | 1.182 | 0.083 | 0.3461 | 0.0805 |
MP | Mg3Ti(BO4)2 | data_[Mg6Ti2B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.1286]
_cell_length_b [9.5022]
_cell_length_c [9.3885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Mg3Ti(BO4)2]
_chemical_formula_sum '[Mg6 Ti2 B4 O16]'
_cell_volume [279.1074]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.1811 0.8710 1
Mg Mg1 2 0.0000 0.4323 0.3977 1
Mg Mg2 2 0.5000 0.0639 0.6032 1
Ti Ti3 2 0.5000 0.3146 0.1085 1
B B4 2 0.0000 0.1182 0.3293 1
B B5 2 0.5000 0.3796 0.6699 1
O O6 2 0.0000 0.0035 0.7484 1
O O7 2 0.0000 0.1150 0.4728 1
O O8 2 0.0000 0.2525 0.2580 1
O O9 2 0.0000 0.3693 0.0033 1
O O10 2 0.5000 0.1446 0.0220 1
O O11 2 0.5000 0.2503 0.7392 1
O O12 2 0.5000 0.3899 0.5258 1
O O13 2 0.5000 0.4940 0.2507 1
] | 2.299 | 0.012 | 0.4864 | 0.0176 |
MP | K5In(MoO4)4 | data_[K20In4Mo16O64]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.9419]
_cell_length_b [12.3340]
_cell_length_c [10.7071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K5In(MoO4)4]
_chemical_formula_sum '[K20 In4 Mo16 O64]'
_cell_volume [1802.8692]
_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 0.0009 0.3902 0.7502 1
K K1 4 0.2097 0.1401 0.0737 1
K K2 4 0.2180 0.3990 0.5692 1
K K3 4 0.2820 0.1024 0.4416 1
K K4 4 0.2943 0.3701 0.9352 1
In In5 4 0.4999 0.3849 0.7512 1
Mo Mo6 4 0.0872 0.1324 0.6360 1
Mo Mo7 4 0.1016 0.3651 0.1609 1
Mo Mo8 4 0.3964 0.1344 0.8435 1
Mo Mo9 4 0.4129 0.3703 0.3701 1
O O10 4 0.0198 0.4077 0.4239 1
O O11 4 0.0297 0.1816 0.9057 1
O O12 4 0.0927 0.1049 0.4707 1
O O13 4 0.1043 0.0063 0.7345 1
O O14 4 0.1068 0.2276 0.2357 1
O O15 4 0.1543 0.3668 0.0379 1
O O16 4 0.1659 0.4658 0.2874 1
O O17 4 0.1727 0.2360 0.7236 1
O O18 4 0.3267 0.2678 0.2829 1
O O19 4 0.3289 0.0342 0.7183 1
O O20 4 0.3458 0.1360 0.9688 1
O O21 4 0.3939 0.2705 0.7660 1
O O22 4 0.3951 0.4953 0.2693 1
O O23 4 0.4041 0.4014 0.5326 1
O O24 4 0.4707 0.3163 0.1038 1
O O25 4 0.4771 0.0972 0.5796 1
] | 3.482 | 0.0 | 0.5839 | 0.0 |
MP | HgH24C8(I2N)2 | data_[Hg4H96C32I16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.9668]
_cell_length_b [13.7349]
_cell_length_c [17.2427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [HgH24C8(I2N)2]
_chemical_formula_sum '[Hg4 H96 C32 I16 N8]'
_cell_volume [2360.3996]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0008 0.0044 0.9047 1
H H1 4 0.0090 0.2796 0.9819 1
H H2 4 0.0138 0.2490 0.2203 1
H H3 4 0.0163 0.5497 0.9059 1
H H4 4 0.0215 0.3991 0.0225 1
H H5 4 0.0307 0.3788 0.3514 1
H H6 4 0.0319 0.5839 0.1054 1
H H7 4 0.0328 0.6267 0.2536 1
H H8 4 0.0329 0.1763 0.4587 1
H H9 4 0.0621 0.3510 0.7873 1
H H10 4 0.0985 0.7549 0.6177 1
H H11 4 0.1022 0.0009 0.5260 1
H H12 4 0.1094 0.4716 0.8155 1
H H13 4 0.1282 0.3078 0.4174 1
H H14 4 0.1369 0.1669 0.2586 1
H H15 4 0.1411 0.1200 0.3879 1
H H16 4 0.1447 0.8425 0.6893 1
H H17 4 0.1477 0.0137 0.6258 1
H H18 4 0.1566 0.3508 0.9666 1
H H19 4 0.1581 0.8224 0.1300 1
H H20 4 0.1730 0.3123 0.3168 1
H H21 4 0.1875 0.3687 0.8601 1
H H22 4 0.1898 0.6984 0.1045 1
H H23 4 0.1982 0.7353 0.2034 1
H H24 4 0.2183 0.8482 0.5942 1
C C25 4 0.0315 0.1886 0.2611 1
C C26 4 0.0391 0.1445 0.4000 1
C C27 4 0.0478 0.3535 0.9730 1
C C28 4 0.0653 0.9975 0.5858 1
C C29 4 0.0898 0.3121 0.3580 1
C C30 4 0.0942 0.3969 0.8357 1
C C31 4 0.1277 0.8307 0.6272 1
C C32 4 0.1465 0.7465 0.1481 1
I I33 4 0.0016 0.0742 0.0609 1
I I34 4 0.0040 0.7958 0.8936 1
I I35 4 0.2367 0.0755 0.8293 1
I I36 4 0.2377 0.5752 0.6693 1
N N37 4 0.0023 0.2234 0.3426 1
N N38 4 0.0130 0.8953 0.6010 1
] | 2.648 | 0.115 | 0.5189 | 0.1033 |
MP | AgIO3 | data_[Ag8I8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [15.5116]
_cell_length_b [7.2606]
_cell_length_c [5.8972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [AgIO3]
_chemical_formula_sum '[Ag8 I8 O24]'
_cell_volume [664.1666]
_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
[
Ag Ag0 4 0.2026 0.6058 0.5010 1
Ag Ag1 4 0.2059 0.1310 0.4936 1
I I2 4 0.0893 0.8694 0.1001 1
I I3 4 0.0902 0.3641 0.0147 1
O O4 4 0.0646 0.6757 0.2959 1
O O5 4 0.0668 0.0631 0.2947 1
O O6 4 0.1081 0.5602 0.8209 1
O O7 4 0.1195 0.1678 0.8296 1
O O8 4 0.1951 0.3739 0.1690 1
O O9 4 0.2071 0.8644 0.1441 1
] | 2.438 | 0.0 | 0.4998 | 0.0 |
MP | Li3V3P8O29 | data_[Li6V6P16O58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3c1]
_cell_length_a [9.7807]
_cell_length_b [9.7807]
_cell_length_c [14.2284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [158]
_chemical_formula_structural [Li3V3P8O29]
_chemical_formula_sum '[Li6 V6 P16 O58]'
_cell_volume [1178.7696]
_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 6 0.4412 0.0197 0.9423 1
V V1 6 0.1005 0.3320 0.7481 1
P P2 6 0.3517 0.1049 0.3394 1
P P3 6 0.4371 0.0163 0.1579 1
P P4 2 0.0000 0.0000 0.1305 1
P P5 2 0.3333 0.6667 0.8698 1
O O6 6 0.0023 0.1495 0.6755 1
O O7 6 0.0087 0.4192 0.6703 1
O O8 6 0.0486 0.2393 0.3221 1
O O9 6 0.1456 0.4298 0.1795 1
O O10 6 0.1821 0.5166 0.8289 1
O O11 6 0.3263 0.0768 0.8396 1
O O12 6 0.4267 0.0806 0.0661 1
O O13 6 0.4375 0.0958 0.4224 1
O O14 6 0.4522 0.1301 0.2433 1
O O15 2 0.0000 0.0000 0.0270 1
O O16 2 0.3333 0.6667 0.9744 1
] | 1.224 | 0.048 | 0.3529 | 0.0526 |
MP | SF6 | data_[S2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [5.9897]
_cell_length_b [5.9897]
_cell_length_c [5.9897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [SF6]
_chemical_formula_sum '[S2 F12]'
_cell_volume [214.8899]
_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
[
S S0 2 0.0000 0.0000 0.0000 1
F F1 12 0.0000 0.0000 0.2666 1
] | 5.814 | 0.009 | 0.7111 | 0.014 |
MP | K4PSe3O16 | data_[K4P1Se3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6298]
_cell_length_b [7.8562]
_cell_length_c [7.8851]
_cell_angle_alpha [72.2574]
_cell_angle_beta [85.6889]
_cell_angle_gamma [87.0270]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K4PSe3O16]
_chemical_formula_sum '[K4 P1 Se3 O16]'
_cell_volume [448.6823]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0338 0.2106 0.7460 1
K K1 1 0.3447 0.6794 0.8079 1
K K2 1 0.6557 0.3203 0.1958 1
K K3 1 0.9695 0.7888 0.2531 1
P P4 1 0.5321 0.1975 0.7253 1
Se Se5 1 0.1340 0.2709 0.2189 1
Se Se6 1 0.4656 0.8039 0.2733 1
Se Se7 1 0.8653 0.7286 0.7824 1
O O8 1 0.0081 0.4289 0.2780 1
O O9 1 0.0104 0.1576 0.1288 1
O O10 1 0.1918 0.1460 0.4268 1
O O11 1 0.3091 0.3524 0.0879 1
O O12 1 0.3361 0.8090 0.1097 1
O O13 1 0.3367 0.8381 0.4435 1
O O14 1 0.3870 0.0600 0.7867 1
O O15 1 0.4327 0.3810 0.6654 1
O O16 1 0.5704 0.6033 0.3510 1
O O17 1 0.6227 0.9547 0.2016 1
O O18 1 0.6538 0.1646 0.5723 1
O O19 1 0.6570 0.1980 0.8707 1
O O20 1 0.6904 0.6465 0.9120 1
O O21 1 0.8127 0.8450 0.5709 1
O O22 1 0.9884 0.8441 0.8700 1
O O23 1 0.9922 0.5706 0.7220 1
] | 0.081 | 0.147 | 0.0548 | 0.1243 |
MP | PtBr3 | data_[Pt36Br108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [23.2024]
_cell_length_b [23.2024]
_cell_length_c [9.2687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [PtBr3]
_chemical_formula_sum '[Pt36 Br108]'
_cell_volume [4321.3372]
_cell_formula_units_Z [36]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pt Pt0 18 0.0070 0.0925 0.1575 1
Pt Pt1 18 0.0263 0.2994 0.4981 1
Br Br2 18 0.0069 0.0905 0.6928 1
Br Br3 18 0.0203 0.2041 0.3528 1
Br Br4 18 0.0271 0.3912 0.6625 1
Br Br5 18 0.0328 0.4813 0.3142 1
Br Br6 18 0.0498 0.6038 0.0003 1
Br Br7 18 0.0768 0.9028 0.9996 1
] | 0.893 | 0.0 | 0.2947 | 0.0 |
MP | Cd(GaCl4)2 | data_[Cd2Ga4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.2756]
_cell_length_b [6.9489]
_cell_length_c [13.3787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Cd(GaCl4)2]
_chemical_formula_sum '[Cd2 Ga4 Cl16]'
_cell_volume [675.4638]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0767 0.2468 0.6829 1
Ga Ga1 2 0.2235 0.0673 0.9223 1
Ga Ga2 2 0.6374 0.4316 0.7239 1
Cl Cl3 2 0.0032 0.0853 0.5029 1
Cl Cl4 2 0.1270 0.3629 0.8788 1
Cl Cl5 2 0.2276 0.0631 0.2679 1
Cl Cl6 2 0.3744 0.4371 0.6278 1
Cl Cl7 2 0.4808 0.0590 0.0068 1
Cl Cl8 2 0.6131 0.4160 0.3612 1
Cl Cl9 2 0.7383 0.1283 0.7382 1
Cl Cl10 2 0.8654 0.4467 0.1350 1
] | 3.74 | 0.0 | 0.6013 | 0.0 |
MP | LiErSe2 | data_[Li3Er3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0365]
_cell_length_b [4.0365]
_cell_length_c [19.4857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiErSe2]
_chemical_formula_sum '[Li3 Er3 Se6]'
_cell_volume [274.9538]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 -0.0000 -0.0000 0.5000 1
Er Er1 3 0.0000 0.0000 0.0000 1
Se Se2 6 0.0000 0.0000 0.2496 1
] | 1.615 | 0.0 | 0.409 | 0.0 |
MP | Bi2Se3 | data_[Bi16Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [9.8722]
_cell_length_b [9.8722]
_cell_length_c [13.6854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Bi2Se3]
_chemical_formula_sum '[Bi16 Se24]'
_cell_volume [1333.7952]
_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
[
Bi Bi0 8 0.2369 0.2369 0.5000 1
Bi Bi1 4 0.0000 0.0000 0.2439 1
Bi Bi2 4 0.0000 0.5000 0.2772 1
Se Se3 8 0.0000 0.2201 0.8987 1
Se Se4 8 0.0000 0.2343 0.3631 1
Se Se5 8 0.0000 0.2962 0.6288 1
] | 0.547 | 0.148 | 0.2174 | 0.1249 |
MP | AgH4CSN2Cl | data_[Ag8H32C8S8N16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.5047]
_cell_length_b [16.9406]
_cell_length_c [8.6033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AgH4CSN2Cl]
_chemical_formula_sum '[Ag8 H32 C8 S8 N16 Cl8]'
_cell_volume [1093.7738]
_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
[
Ag Ag0 8 0.1600 0.2073 0.8300 1
H H1 8 0.1092 0.5465 0.3520 1
H H2 8 0.1332 0.5049 0.1060 1
H H3 8 0.1468 0.6453 0.4013 1
H H4 8 0.1601 0.5728 0.9507 1
C C5 8 0.1683 0.6193 0.1702 1
S S6 8 0.2042 0.7157 0.1092 1
N N7 8 0.1527 0.6017 0.3206 1
N N8 8 0.1540 0.5613 0.0673 1
Cl Cl9 8 0.0268 0.5816 0.6987 1
] | 2.604 | 0.043 | 0.515 | 0.0483 |
MP | Li4V3P4O15 | data_[Li16V12P16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [17.4477]
_cell_length_b [10.6813]
_cell_length_c [6.6545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li4V3P4O15]
_chemical_formula_sum '[Li16 V12 P16 O60]'
_cell_volume [1240.1734]
_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 0.0039 0.4821 0.3222 1
Li Li1 4 0.0338 0.0481 0.1968 1
Li Li2 4 0.0941 0.8217 0.9251 1
Li Li3 4 0.2071 0.2443 0.3537 1
V V4 4 0.1350 0.4922 0.5889 1
V V5 4 0.1671 0.9983 0.5991 1
V V6 4 0.2460 0.7399 0.3210 1
P P7 4 0.0500 0.2273 0.6421 1
P P8 4 0.0604 0.7575 0.4687 1
P P9 4 0.1701 0.4837 0.0838 1
P P10 4 0.2026 0.0040 0.0959 1
O O11 4 0.0068 0.1342 0.5078 1
O O12 4 0.0211 0.1967 0.8715 1
O O13 4 0.0340 0.3658 0.5987 1
O O14 4 0.0446 0.6283 0.5611 1
O O15 4 0.0728 0.8590 0.6319 1
O O16 4 0.1169 0.4996 0.9028 1
O O17 4 0.1213 0.7609 0.3055 1
O O18 4 0.1226 0.4618 0.2754 1
O O19 4 0.1363 0.1971 0.6457 1
O O20 4 0.1489 0.9829 0.9166 1
O O21 4 0.1521 0.0359 0.2806 1
O O22 4 0.2257 0.6001 0.0951 1
O O23 4 0.2289 0.3701 0.0671 1
O O24 4 0.2382 0.6125 0.5675 1
O O25 4 0.2440 0.3859 0.6109 1
] | 2.419 | 0.064 | 0.498 | 0.0659 |
MP | Li3VF6 | data_[Li36V12F72]
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 [C2/c]
_cell_length_a [14.6365]
_cell_length_b [8.8324]
_cell_length_c [10.2729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0094]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3VF6]
_chemical_formula_sum '[Li36 V12 F72]'
_cell_volume [1320.7370]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0230 0.3486 0.5297 1
Li Li1 8 0.1417 0.1505 0.7743 1
Li Li2 8 0.1689 0.3017 0.0493 1
Li Li3 8 0.2015 0.1443 0.4298 1
Li Li4 4 0.0000 0.1898 0.2500 1
V V5 8 0.1620 0.4983 0.2937 1
V V6 4 0.0000 0.0000 0.0000 1
F F7 8 0.0725 0.0024 0.1692 1
F F8 8 0.0730 0.1711 0.4312 1
F F9 8 0.0782 0.1623 0.9397 1
F F10 8 0.0795 0.4867 0.9360 1
F F11 8 0.0918 0.3387 0.1934 1
F F12 8 0.0990 0.3393 0.6911 1
F F13 8 0.2313 0.3344 0.8870 1
F F14 8 0.2406 0.3463 0.3933 1
F F15 8 0.2486 0.0212 0.8421 1
] | 2.44 | 0.0 | 0.5 | 0.0 |
MP | Ce(P3Os)4 | data_[Ce2P24Os8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
P 2.1900 1.0000 0.5500
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [8.1156]
_cell_length_b [8.1156]
_cell_length_c [8.1156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Ce(P3Os)4]
_chemical_formula_sum '[Ce2 P24 Os8]'
_cell_volume [534.5135]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
P P1 24 0.0000 0.3551 0.1432 1
Os Os2 8 0.2500 0.2500 0.2500 1
] | 0.283 | 0.0 | 0.1389 | 0.0 |
MP | V5F11 | data_[V20F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1180]
_cell_length_b [14.5992]
_cell_length_c [10.8553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.2571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V5F11]
_chemical_formula_sum '[V20 F44]'
_cell_volume [996.1817]
_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 0.0111 0.6623 0.6582 1
V V1 4 0.2482 0.1760 0.6969 1
V V2 4 0.2687 0.6682 0.0474 1
V V3 4 0.4645 0.5041 0.7352 1
V V4 4 0.4938 0.6715 0.4256 1
F F5 4 0.0063 0.6034 0.8363 1
F F6 4 0.0129 0.7499 0.0023 1
F F7 4 0.2274 0.5725 0.6841 1
F F8 4 0.2392 0.2392 0.8716 1
F F9 4 0.2529 0.7396 0.8691 1
F F10 4 0.2693 0.0831 0.0398 1
F F11 4 0.3039 0.5825 0.2268 1
F F12 4 0.3099 0.0791 0.5918 1
F F13 4 0.4819 0.0815 0.3807 1
F F14 4 0.4963 0.2424 0.2407 1
F F15 4 0.4982 0.0954 0.8978 1
] | 0.627 | 0.075 | 0.2373 | 0.0745 |
MP | Y5RuBr9 | data_[Y80Ru16Br144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ru 2.2000 1.3000 0.6610
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [13.0085]
_cell_length_b [13.0085]
_cell_length_c [46.1087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Y5RuBr9]
_chemical_formula_sum '[Y80 Ru16 Br144]'
_cell_volume [7802.5615]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 16 0.0419 0.3216 0.5305 1
Y Y1 16 0.0458 0.3583 0.6647 1
Y Y2 16 0.0495 0.8483 0.0915 1
Y Y3 16 0.0512 0.3373 0.7834 1
Y Y4 16 0.2235 0.2607 0.7209 1
Ru Ru5 16 0.0409 0.8730 0.5266 1
Br Br6 16 0.0461 0.3610 0.3443 1
Br Br7 16 0.0470 0.3491 0.8498 1
Br Br8 16 0.0530 0.3357 0.5938 1
Br Br9 16 0.0539 0.3618 0.9673 1
Br Br10 16 0.0556 0.3397 0.0965 1
Br Br11 16 0.0619 0.3629 0.4690 1
Br Br12 16 0.0708 0.8465 0.0327 1
Br Br13 16 0.2361 0.2583 0.2823 1
Br Br14 16 0.2468 0.2482 0.4079 1
] | 0.159 | 0.001 | 0.0913 | 0.0024 |
MP | PbS | data_[Pb3S3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2447]
_cell_length_b [4.2447]
_cell_length_c [10.4524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [PbS]
_chemical_formula_sum '[Pb3 S3]'
_cell_volume [163.0949]
_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
[
Pb Pb0 3 0.0000 0.0000 0.9847 1
S S1 3 0.0000 0.0000 0.4709 1
] | 0.555 | 0.001 | 0.2195 | 0.0024 |
MP | Mn3VSb2(PO4)6 | data_[Mn9V3Sb6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7512]
_cell_length_b [8.7512]
_cell_length_c [22.0154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Mn3VSb2(PO4)6]
_chemical_formula_sum '[Mn9 V3 Sb6 P18 O72]'
_cell_volume [1460.1299]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 3 0.0000 0.0000 0.1545 1
Mn Mn1 3 0.0000 0.0000 0.3493 1
Mn Mn2 3 0.0000 0.0000 0.6469 1
V V3 3 0.0000 0.0000 0.8546 1
Sb Sb4 3 0.0000 0.0000 0.0131 1
Sb Sb5 3 0.0000 0.0000 0.4994 1
P P6 9 0.0007 0.7135 0.7501 1
P P7 9 0.0357 0.3673 0.9156 1
O O8 9 0.0007 0.8019 0.6910 1
O O9 9 0.0099 0.1761 0.9121 1
O O10 9 0.0124 0.8193 0.8077 1
O O11 9 0.0163 0.2126 0.1908 1
O O12 9 0.0242 0.8309 0.4236 1
O O13 9 0.1309 0.4470 0.9746 1
O O14 9 0.1637 0.4894 0.2477 1
O O15 9 0.1704 0.6902 0.7475 1
] | 0.023 | 0.082 | 0.0205 | 0.0798 |
MP | V3CdO7 | data_[V12Cd4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6538]
_cell_length_b [10.4629]
_cell_length_c [5.3771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [V3CdO7]
_chemical_formula_sum '[V12 Cd4 O28]'
_cell_volume [599.3869]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.1861 0.5236 0.7838 1
V V1 4 0.2143 0.7500 0.2925 1
Cd Cd2 4 0.0784 0.2500 0.3124 1
O O3 8 0.0391 0.5770 0.7690 1
O O4 8 0.2196 0.1183 0.0245 1
O O5 8 0.2228 0.1192 0.5484 1
O O6 4 0.0590 0.7500 0.3102 1
] | 2.224 | 0.039 | 0.4789 | 0.0447 |
MP | RbMgPO4 | data_[Rb12Mg12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [26.9660]
_cell_length_b [9.4538]
_cell_length_c [5.4008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [RbMgPO4]
_chemical_formula_sum '[Rb12 Mg12 P12 O48]'
_cell_volume [1376.8436]
_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
[
Rb Rb0 4 0.0010 0.7017 0.7477 1
Rb Rb1 4 0.1650 0.8096 0.7396 1
Rb Rb2 4 0.1741 0.1898 0.2139 1
Mg Mg3 4 0.0520 0.9423 0.2657 1
Mg Mg4 4 0.1007 0.4133 0.7344 1
Mg Mg5 4 0.2181 0.5941 0.2472 1
P P6 4 0.0696 0.0739 0.7201 1
P P7 4 0.0918 0.6031 0.2468 1
P P8 4 0.2269 0.4105 0.7414 1
O O9 4 0.0173 0.0237 0.6223 1
O O10 4 0.0621 0.7387 0.3060 1
O O11 4 0.0677 0.2323 0.7892 1
O O12 4 0.0743 0.4829 0.4226 1
O O13 4 0.0819 0.5573 0.9751 1
O O14 4 0.0865 0.9873 0.9481 1
O O15 4 0.1038 0.0419 0.4945 1
O O16 4 0.1479 0.6307 0.2853 1
O O17 4 0.1711 0.3727 0.7440 1
O O18 4 0.2375 0.5398 0.9120 1
O O19 4 0.2438 0.7803 0.3361 1
O O20 4 0.2439 0.4487 0.4737 1
] | 4.642 | 0.0 | 0.6546 | 0.0 |
MP | Li2VF5 | data_[Li8V4F20]
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 [P2_1/c]
_cell_length_a [7.1450]
_cell_length_b [5.1740]
_cell_length_c [10.0550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8304]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2VF5]
_chemical_formula_sum '[Li8 V4 F20]'
_cell_volume [362.4356]
_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 0.1344 0.2409 0.9965 1
Li Li1 4 0.4806 0.7488 0.5682 1
V V2 4 0.1643 0.7322 0.7994 1
F F3 4 0.0497 0.5134 0.1427 1
F F4 4 0.0532 0.0299 0.1421 1
F F5 4 0.3085 0.5116 0.4348 1
F F6 4 0.3095 0.0062 0.4450 1
F F7 4 0.3869 0.7223 0.7274 1
] | 2.87 | 0.047 | 0.5378 | 0.0518 |
MP | SiC(ClF)3 | data_[Si4C4Cl12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0786]
_cell_length_b [9.7021]
_cell_length_c [6.4833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SiC(ClF)3]
_chemical_formula_sum '[Si4 C4 Cl12 F12]'
_cell_volume [758.9734]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.1934 0.0000 0.6825 1
C C1 4 0.1490 0.5000 0.2421 1
Cl Cl2 8 0.1271 0.1724 0.8029 1
Cl Cl3 4 0.1754 0.0000 0.3700 1
F F4 8 0.0968 0.3865 0.3162 1
F F5 4 0.1310 0.5000 0.0317 1
] | 6.181 | 0.311 | 0.7266 | 0.2141 |
MP | Na3AlAs2 | data_[Na12Al4As8]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.0058]
_cell_length_b [13.6924]
_cell_length_c [6.2365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Na3AlAs2]
_chemical_formula_sum '[Na12 Al4 As8]'
_cell_volume [598.2469]
_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 0.1854 0.1895 0.0000 1
Na Na1 4 0.0000 0.5000 0.2500 1
Al Al2 4 0.0000 0.0000 0.2500 1
As As3 8 0.2015 0.1034 0.5000 1
] | 0.847 | 0.0 | 0.2856 | 0.0 |
MP | BaCr2O7 | data_[Ba16Cr32O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.5745]
_cell_length_b [16.9223]
_cell_length_c [9.6270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5899]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaCr2O7]
_chemical_formula_sum '[Ba16 Cr32 O112]'
_cell_volume [2694.8756]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2048 0.2446 0.2180 1
Ba Ba1 4 0.0000 0.0426 0.2500 1
Ba Ba2 4 0.0000 0.4603 0.2500 1
Cr Cr3 8 0.0634 0.3093 0.9385 1
Cr Cr4 8 0.0815 0.1747 0.5405 1
Cr Cr5 8 0.1715 0.4221 0.5023 1
Cr Cr6 8 0.1933 0.0590 0.9940 1
O O7 8 0.0258 0.2537 0.6093 1
O O8 8 0.0426 0.0891 0.5808 1
O O9 8 0.0623 0.3290 0.1059 1
O O10 8 0.0638 0.3907 0.8496 1
O O11 8 0.0770 0.1799 0.3688 1
O O12 8 0.0963 0.4785 0.5459 1
O O13 8 0.1356 0.3639 0.3760 1
O O14 8 0.1372 0.0231 0.8648 1
O O15 8 0.1376 0.0988 0.1124 1
O O16 8 0.1453 0.2571 0.9176 1
O O17 8 0.1747 0.1840 0.6021 1
O O18 8 0.2102 0.3736 0.6359 1
O O19 8 0.2458 0.4821 0.4288 1
O O20 8 0.2460 0.3737 0.0614 1
] | 2.625 | 0.0 | 0.5169 | 0.0 |
MP | CaH6C2O7 | data_[Ca2H12C4O14]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2302]
_cell_length_b [7.2185]
_cell_length_c [8.4811]
_cell_angle_alpha [75.0479]
_cell_angle_beta [69.9018]
_cell_angle_gamma [69.2311]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaH6C2O7]
_chemical_formula_sum '[Ca2 H12 C4 O14]'
_cell_volume [330.8627]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0998 0.2718 0.6941 1
H H1 2 0.1460 0.2176 0.3390 1
H H2 2 0.2028 0.0043 0.0818 1
H H3 2 0.2397 0.9874 0.4250 1
H H4 2 0.3076 0.8550 0.8728 1
H H5 2 0.3575 0.8120 0.1804 1
H H6 2 0.4776 0.8772 0.6863 1
C C7 2 0.0564 0.3993 0.0520 1
C C8 2 0.4203 0.5729 0.4428 1
O O9 2 0.0613 0.4091 0.1978 1
O O10 2 0.1336 0.2440 0.9827 1
O O11 2 0.2117 0.1269 0.4346 1
O O12 2 0.2345 0.5341 0.4497 1
O O13 2 0.2360 0.8555 0.1168 1
O O14 2 0.3076 0.9082 0.7536 1
O O15 2 0.4908 0.7217 0.3505 1
] | 3.723 | 0.035 | 0.6002 | 0.0411 |
MP | Na(BH)6 | data_[Na4B24H24]
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
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8568]
_cell_length_b [10.5908]
_cell_length_c [9.3496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.5596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na(BH)6]
_chemical_formula_sum '[Na4 B24 H24]'
_cell_volume [508.0410]
_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 0.1124 0.1904 0.4882 1
B B1 4 0.2073 0.0217 0.7794 1
B B2 4 0.2584 0.0576 0.9872 1
B B3 4 0.2613 0.6027 0.4305 1
B B4 4 0.4097 0.1514 0.9255 1
B B5 4 0.4124 0.6074 0.3323 1
B B6 4 0.4959 0.5487 0.6711 1
H H7 4 0.0055 0.5379 0.8759 1
H H8 4 0.0835 0.0948 0.9762 1
H H9 4 0.0917 0.6758 0.3796 1
H H10 4 0.3482 0.2405 0.3730 1
H H11 4 0.3537 0.6837 0.2140 1
H H12 4 0.4874 0.5810 0.7906 1
] | 5.644 | 0.0 | 0.7036 | 0.0 |
MP | Cs2KTlBr6 | data_[Cs8K4Tl4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.9046]
_cell_length_b [11.9046]
_cell_length_c [11.9046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KTlBr6]
_chemical_formula_sum '[Cs8 K4 Tl4 Br24]'
_cell_volume [1687.1259]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Tl Tl2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2340 1
] | 1.375 | 0.031 | 0.3759 | 0.0374 |
MP | NaLi2NiPCO7 | data_[Na2Li4Ni2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0670]
_cell_length_b [6.5732]
_cell_length_c [8.4611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1641]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaLi2NiPCO7]
_chemical_formula_sum '[Na2 Li4 Ni2 P2 C2 O14]'
_cell_volume [280.6673]
_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 0.2283 0.4777 0.2672 1
Li Li1 2 0.2350 0.0053 0.2776 1
Li Li2 2 0.2883 0.7268 0.8974 1
Ni Ni3 2 0.2900 0.2483 0.6640 1
P P4 2 0.2303 0.7436 0.5882 1
C C5 2 0.1869 0.2362 0.9528 1
O O6 2 0.0130 0.2606 0.8301 1
O O7 2 0.0768 0.2209 0.4439 1
O O8 2 0.1085 0.2121 0.0927 1
O O9 2 0.2979 0.9311 0.6973 1
O O10 2 0.3438 0.5612 0.6912 1
O O11 2 0.3514 0.7583 0.4279 1
O O12 2 0.4355 0.2367 0.9263 1
] | 4.011 | 0.025 | 0.6184 | 0.0315 |
MP | Sc2TlZn | data_[Sc4Tl2Zn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.5636]
_cell_length_b [12.5358]
_cell_length_c [17.9417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc2TlZn]
_chemical_formula_sum '[Sc4 Tl2 Zn2]'
_cell_volume [2600.8154]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.2470 0.0000 0.0000 1
Tl Tl1 2 0.0000 0.5000 0.5000 1
Zn Zn2 2 0.0000 0.0000 0.0000 1
] | 0.015 | 2.308 | 0.0146 | 0.7028 |
MP | Li4WO5 | data_[Li8W2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [6.7805]
_cell_length_b [6.7805]
_cell_length_c [4.0543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [Li4WO5]
_chemical_formula_sum '[Li8 W2 O10]'
_cell_volume [186.3960]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1054 0.3157 0.4994 1
W W1 2 0.0000 0.0000 0.0135 1
O O2 8 0.0849 0.2715 0.9969 1
O O3 2 0.0000 0.0000 0.4986 1
] | 3.108 | 0.033 | 0.5566 | 0.0392 |
MP | B2S2O9 | data_[B4S4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.8698]
_cell_length_b [4.2683]
_cell_length_c [8.8652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0927]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [B2S2O9]
_chemical_formula_sum '[B4 S4 O18]'
_cell_volume [297.0289]
_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 4 0.0019 0.8226 0.8574 1
S S1 4 0.1681 0.3235 0.7358 1
O O2 4 0.0402 0.0566 0.7365 1
O O3 4 0.1284 0.5554 0.8606 1
O O4 4 0.1659 0.6725 0.2031 1
O O5 4 0.1683 0.4586 0.5903 1
O O6 2 0.0000 0.9549 0.0000 1
] | 6.696 | 0.0 | 0.747 | 0.0 |
MP | KCu3S2 | data_[K4Cu12S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5887]
_cell_length_b [3.8972]
_cell_length_c [8.2965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KCu3S2]
_chemical_formula_sum '[K4 Cu12 S8]'
_cell_volume [433.0415]
_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 0.1351 0.0000 0.0443 1
Cu Cu1 4 0.0640 0.0000 0.4091 1
Cu Cu2 4 0.0939 0.5000 0.6397 1
Cu Cu3 4 0.1896 0.5000 0.4177 1
S S4 4 0.0219 0.5000 0.2383 1
S S5 4 0.1929 0.0000 0.6911 1
] | 0.473 | 0.006 | 0.1977 | 0.0101 |
MP | HgH12(ClO7)2 | data_[Hg1H12Cl2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.9124]
_cell_length_b [7.9124]
_cell_length_c [5.6883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [HgH12(ClO7)2]
_chemical_formula_sum '[Hg1 H12 Cl2 O14]'
_cell_volume [308.4142]
_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
[
Hg Hg0 1 0.0000 0.0000 0.0000 1
H H1 12 0.0743 0.3478 0.7305 1
Cl Cl2 2 0.3333 0.6667 0.1956 1
O O3 6 0.1317 0.2633 0.7226 1
O O4 6 0.1323 0.5661 0.2848 1
O O5 2 0.3333 0.6667 0.9402 1
] | 3.481 | 0.018 | 0.5839 | 0.0243 |
MP | AlPO4 | data_[Al8P8O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6062]
_cell_length_b [9.1253]
_cell_length_c [9.5153]
_cell_angle_alpha [97.0507]
_cell_angle_beta [111.3150]
_cell_angle_gamma [93.4776]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al8 P8 O32]'
_cell_volume [686.4034]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0045 0.1055 0.9025 1
Al Al1 2 0.1752 0.8297 0.8640 1
Al Al2 2 0.2050 0.3493 0.5404 1
Al Al3 2 0.4258 0.6168 0.5537 1
P P4 2 0.1210 0.5589 0.7015 1
P P5 2 0.2263 0.7795 0.2742 1
P P6 2 0.2530 0.0876 0.7459 1
P P7 2 0.4740 0.9420 0.1891 1
O O8 2 0.0179 0.9034 0.9139 1
O O9 2 0.0256 0.3452 0.3636 1
O O10 2 0.0759 0.3914 0.6760 1
O O11 2 0.1007 0.7129 0.1141 1
O O12 2 0.1588 0.9281 0.3014 1
O O13 2 0.1823 0.9219 0.7068 1
O O14 2 0.2001 0.1620 0.8729 1
O O15 2 0.2142 0.6421 0.8654 1
O O16 2 0.2287 0.1686 0.6096 1
O O17 2 0.2472 0.5590 0.6163 1
O O18 2 0.2747 0.6836 0.3964 1
O O19 2 0.3657 0.9250 0.0204 1
O O20 2 0.3941 0.4013 0.5034 1
O O21 2 0.4126 0.8178 0.2639 1
O O22 2 0.4586 0.0866 0.2965 1
O O23 2 0.4871 0.7646 0.7286 1
] | 3.543 | 0.784 | 0.5881 | 0.3932 |
MP | In2(CN2)3 | data_[In12C18N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.1956]
_cell_length_b [6.1956]
_cell_length_c [29.1040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [In2(CN2)3]
_chemical_formula_sum '[In12 C18 N36]'
_cell_volume [967.4913]
_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
[
In In0 12 0.0000 0.0000 0.1634 1
C C1 18 0.0000 0.3010 0.7500 1
N N2 36 0.0056 0.4022 0.4573 1
] | 2.232 | 0.0 | 0.4797 | 0.0 |
MP | K8NbSnAs5 | data_[K64Nb8Sn8As40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [31.8416]
_cell_length_b [9.5192]
_cell_length_c [13.5933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1529]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K8NbSnAs5]
_chemical_formula_sum '[K64 Nb8 Sn8 As40]'
_cell_volume [4103.5894]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0203 0.3862 0.8952 1
K K1 8 0.0390 0.0247 0.6201 1
K K2 8 0.0636 0.3318 0.2068 1
K K3 8 0.1151 0.0384 0.3975 1
K K4 8 0.1475 0.3321 0.9573 1
K K5 8 0.1755 0.4601 0.2166 1
K K6 8 0.2239 0.1557 0.3315 1
K K7 8 0.2346 0.0432 0.0546 1
Nb Nb8 8 0.1564 0.1601 0.6806 1
Sn Sn9 8 0.0908 0.3762 0.5372 1
As As10 8 0.0307 0.2432 0.4234 1
As As11 8 0.0924 0.2941 0.7330 1
As As12 8 0.1411 0.0946 0.1479 1
As As13 8 0.1748 0.2969 0.5263 1
As As14 8 0.2148 0.1854 0.8141 1
] | 1.245 | 0.0 | 0.3562 | 0.0 |
MP | K2TeSe3 | data_[K8Te4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4393]
_cell_length_b [6.7421]
_cell_length_c [13.4486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0837]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2TeSe3]
_chemical_formula_sum '[K8 Te4 Se12]'
_cell_volume [913.9363]
_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 0.1573 0.2437 0.5463 1
K K1 4 0.4925 0.2489 0.8759 1
Te Te2 4 0.2132 0.7123 0.8351 1
Se Se3 4 0.1630 0.1505 0.2987 1
Se Se4 4 0.1785 0.7441 0.5135 1
Se Se5 4 0.4630 0.7465 0.8652 1
] | 1.79 | 0.0 | 0.4309 | 0.0 |
MP | Li4Fe3Sn3(TeO8)2 | data_[Li8Fe6Sn6Te4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.8969]
_cell_length_b [6.2371]
_cell_length_c [10.1480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Fe3Sn3(TeO8)2]
_chemical_formula_sum '[Li8 Fe6 Sn6 Te4 O32]'
_cell_volume [689.6541]
_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 0.1735 0.5000 0.8983 1
Li Li1 2 0.3352 0.0000 0.4067 1
Li Li2 2 0.4970 0.5000 0.9899 1
Li Li3 2 0.4988 0.5000 0.4961 1
Fe Fe4 4 0.4189 0.2465 0.7115 1
Fe Fe5 2 0.3346 0.5000 0.2100 1
Sn Sn6 4 0.0857 0.2543 0.2149 1
Sn Sn7 2 0.1702 0.0000 0.7148 1
Te Te8 2 0.1794 0.5000 0.4890 1
Te Te9 2 0.3499 0.0000 0.9820 1
O O10 4 0.0758 0.2340 0.6054 1
O O11 4 0.2388 0.2795 0.3487 1
O O12 4 0.2660 0.2266 0.8316 1
O O13 4 0.4289 0.2539 0.0916 1
O O14 2 0.0032 0.0000 0.3159 1
O O15 2 0.0140 0.5000 0.3331 1
O O16 2 0.1533 0.0000 0.1042 1
O O17 2 0.1642 0.5000 0.1052 1
O O18 2 0.3383 0.0000 0.6098 1
O O19 2 0.3442 0.5000 0.5943 1
O O20 2 0.4838 0.0000 0.8433 1
O O21 2 0.4982 0.5000 0.8094 1
] | 1.346 | 0.062 | 0.3716 | 0.0643 |
MP | ZrO2 | data_[Zr4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.0630]
_cell_length_b [4.0630]
_cell_length_c [10.7852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [ZrO2]
_chemical_formula_sum '[Zr4 O8]'
_cell_volume [178.0401]
_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
[
Zr Zr0 4 0.0000 0.0000 0.0000 1
O O1 8 0.0000 0.0000 0.2018 1
] | 3.448 | 0.048 | 0.5816 | 0.0526 |
MP | Zr19O40 | data_[Zr19O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.1652]
_cell_length_b [8.1706]
_cell_length_c [11.1664]
_cell_angle_alpha [81.4333]
_cell_angle_beta [72.9221]
_cell_angle_gamma [89.9697]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr19O40]
_chemical_formula_sum '[Zr19 O40]'
_cell_volume [703.4329]
_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
[
Zr Zr0 1 0.0023 0.3756 0.3741 1
Zr Zr1 1 0.1957 0.2332 0.6277 1
Zr Zr2 1 0.1958 0.4764 0.8721 1
Zr Zr3 1 0.2005 0.9728 0.3744 1
Zr Zr4 1 0.2007 0.7259 0.1256 1
Zr Zr5 1 0.4005 0.5757 0.3748 1
Zr Zr6 1 0.4008 0.8247 0.6237 1
Zr Zr7 1 0.4026 0.3266 0.1241 1
Zr Zr8 1 0.4077 0.0736 0.8700 1
Zr Zr9 1 0.5977 0.6692 0.8790 1
Zr Zr10 1 0.5997 0.4186 0.6278 1
Zr Zr11 1 0.6018 0.1752 0.3763 1
Zr Zr12 1 0.6073 0.9265 0.1218 1
Zr Zr13 1 0.7949 0.5215 0.1229 1
Zr Zr14 1 0.7994 0.7760 0.3755 1
Zr Zr15 1 0.7997 0.0256 0.6254 1
Zr Zr16 1 0.9957 0.1255 0.1246 1
Zr Zr17 1 0.9993 0.8798 0.8786 1
Zr Zr18 1 0.9998 0.6234 0.6266 1
O O19 1 0.0350 0.6456 0.0306 1
O O20 1 0.0422 0.1421 0.5270 1
O O21 1 0.0606 0.9065 0.2226 1
O O22 1 0.0766 0.4174 0.7244 1
O O23 1 0.1383 0.1943 0.2789 1
O O24 1 0.1428 0.7013 0.7778 1
O O25 1 0.1585 0.4545 0.4762 1
O O26 1 0.1678 0.9523 0.9716 1
O O27 1 0.2378 0.2449 0.0287 1
O O28 1 0.2393 0.7442 0.5261 1
O O29 1 0.2598 0.5045 0.2245 1
O O30 1 0.2631 0.0093 0.7189 1
O O31 1 0.3367 0.7917 0.2759 1
O O32 1 0.3385 0.2944 0.7778 1
O O33 1 0.3544 0.5585 0.9739 1
O O34 1 0.3657 0.0515 0.4686 1
O O35 1 0.4404 0.3442 0.5248 1
O O36 1 0.4427 0.8434 0.0265 1
O O37 1 0.4584 0.1031 0.2215 1
O O38 1 0.4603 0.6025 0.7224 1
O O39 1 0.5364 0.8878 0.7751 1
O O40 1 0.5392 0.3929 0.2748 1
O O41 1 0.5429 0.1489 0.9857 1
O O42 1 0.5587 0.6580 0.4729 1
O O43 1 0.6299 0.4602 0.0257 1
O O44 1 0.6407 0.9458 0.5247 1
O O45 1 0.6445 0.1936 0.7222 1
O O46 1 0.6601 0.7038 0.2243 1
O O47 1 0.7391 0.9964 0.2736 1
O O48 1 0.7395 0.5079 0.7635 1
O O49 1 0.7611 0.7556 0.9729 1
O O50 1 0.7622 0.2559 0.4752 1
O O51 1 0.8363 0.5477 0.5277 1
O O52 1 0.8501 0.0303 0.0254 1
O O53 1 0.8593 0.3057 0.2276 1
O O54 1 0.8608 0.8053 0.7240 1
O O55 1 0.9418 0.5966 0.2803 1
O O56 1 0.9499 0.0872 0.7630 1
O O57 1 0.9599 0.8558 0.4738 1
O O58 1 0.9669 0.3578 0.9890 1
] | 0.103 | 0.108 | 0.0659 | 0.0985 |
MP | Li8Mn3V(PO4)6 | data_[Li8Mn3V1P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3947]
_cell_length_b [8.5051]
_cell_length_c [9.2690]
_cell_angle_alpha [91.5363]
_cell_angle_beta [116.3969]
_cell_angle_gamma [119.0392]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li8Mn3V(PO4)6]
_chemical_formula_sum '[Li8 Mn3 V1 P6 O24]'
_cell_volume [492.7607]
_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 0.0667 0.3344 0.1460 1
Li Li1 1 0.1966 0.2708 0.8644 1
Li Li2 1 0.3216 0.7985 0.5882 1
Li Li3 1 0.3712 0.0631 0.1005 1
Li Li4 1 0.6267 0.9390 0.9005 1
Li Li5 1 0.6713 0.2135 0.4093 1
Li Li6 1 0.8090 0.7337 0.1361 1
Li Li7 1 0.9308 0.6578 0.8500 1
Mn Mn8 1 0.2893 0.1504 0.4378 1
Mn Mn9 1 0.3128 0.6491 0.9682 1
Mn Mn10 1 0.6882 0.3507 0.0338 1
V V11 1 0.7078 0.8508 0.5593 1
P P12 1 0.2030 0.9479 0.7461 1
P P13 1 0.2041 0.7473 0.2421 1
P P14 1 0.5001 0.5538 0.7531 1
P P15 1 0.5079 0.4589 0.2505 1
P P16 1 0.7845 0.0443 0.2514 1
P P17 1 0.8039 0.2456 0.7589 1
O O18 1 0.0013 0.1476 0.2636 1
O O19 1 0.0350 0.5360 0.1901 1
O O20 1 0.1204 0.8702 0.2531 1
O O21 1 0.2005 0.9692 0.5822 1
O O22 1 0.2564 0.7889 0.0955 1
O O23 1 0.3022 0.4384 0.1021 1
O O24 1 0.3060 0.8316 0.8076 1
O O25 1 0.3386 0.1391 0.8903 1
O O26 1 0.3406 0.5125 0.8160 1
O O27 1 0.3823 0.3952 0.5946 1
O O28 1 0.4066 0.8081 0.4143 1
O O29 1 0.4380 0.2622 0.2798 1
O O30 1 0.5717 0.7514 0.7192 1
O O31 1 0.6018 0.6099 0.4126 1
O O32 1 0.6124 0.2023 0.5901 1
O O33 1 0.6415 0.8501 0.1030 1
O O34 1 0.6716 0.5130 0.1967 1
O O35 1 0.6793 0.1578 0.2007 1
O O36 1 0.7037 0.5737 0.8992 1
O O37 1 0.7517 0.1989 0.9003 1
O O38 1 0.7993 0.0114 0.4179 1
O O39 1 0.8835 0.1196 0.7347 1
O O40 1 0.9755 0.8432 0.7216 1
O O41 1 0.9842 0.4599 0.8187 1
] | 0.402 | 0.041 | 0.1772 | 0.0465 |
MP | FePO6 | data_[Fe4P4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4631]
_cell_length_b [9.5996]
_cell_length_c [10.8407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FePO6]
_chemical_formula_sum '[Fe4 P4 O24]'
_cell_volume [500.5617]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1960 0.6942 0.6588 1
P P1 4 0.1546 0.1569 0.1910 1
O O2 4 0.0273 0.2054 0.2838 1
O O3 4 0.0385 0.7037 0.4617 1
O O4 4 0.1791 0.5035 0.6967 1
O O5 4 0.2174 0.0185 0.6255 1
O O6 4 0.3308 0.0447 0.5532 1
O O7 4 0.4461 0.2230 0.2474 1
] | 0.341 | 0.296 | 0.1583 | 0.2068 |
MP | CoPH3O4 | data_[Co8P8H24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [9.0501]
_cell_length_b [7.9723]
_cell_length_c [10.2166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [CoPH3O4]
_chemical_formula_sum '[Co8 P8 H24 O32]'
_cell_volume [737.1277]
_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
[
Co Co0 4 0.0924 0.1219 0.9214 1
Co Co1 4 0.0942 0.1260 0.5631 1
P P2 4 0.0933 0.1340 0.2440 1
P P3 4 0.2462 0.7639 0.0238 1
H H4 4 0.0083 0.7335 0.7459 1
H H5 4 0.0481 0.5927 0.3971 1
H H6 4 0.0629 0.3929 0.7012 1
H H7 4 0.1249 0.4636 0.9056 1
H H8 4 0.1394 0.4493 0.5641 1
H H9 4 0.2208 0.7365 0.1580 1
O O10 4 0.0047 0.9666 0.2453 1
O O11 4 0.0540 0.3811 0.8665 1
O O12 4 0.0634 0.3765 0.6044 1
O O13 4 0.1112 0.8716 0.5172 1
O O14 4 0.1121 0.8634 0.9705 1
O O15 4 0.1856 0.1543 0.1178 1
O O16 4 0.1895 0.1574 0.3677 1
O O17 4 0.2307 0.5934 0.4572 1
] | 2.948 | 0.068 | 0.5441 | 0.069 |
MP | Al(HO)3 | data_[Al4H12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0597]
_cell_length_b [6.2853]
_cell_length_c [7.0381]
_cell_angle_alpha [83.3846]
_cell_angle_beta [80.8895]
_cell_angle_gamma [81.4087]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Al(HO)3]
_chemical_formula_sum '[Al4 H12 O12]'
_cell_volume [217.5595]
_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 2 0.0192 0.6651 0.3363 1
Al Al1 2 0.4697 0.1648 0.8342 1
H H2 2 0.1197 0.0789 0.1213 1
H H3 2 0.2062 0.5407 0.8733 1
H H4 2 0.2192 0.2675 0.3219 1
H H5 2 0.2350 0.9717 0.6219 1
H H6 2 0.3600 0.5200 0.1133 1
H H7 2 0.4044 0.6941 0.4990 1
O O8 2 0.1782 0.3783 0.4140 1
O O9 2 0.1875 0.0628 0.7314 1
O O10 2 0.2459 0.4288 0.7829 1
O O11 2 0.2710 0.6684 0.0945 1
O O12 2 0.3006 0.8009 0.4166 1
O O13 2 0.3108 0.1028 0.1014 1
] | 5.253 | 0.042 | 0.6855 | 0.0474 |
MP | Li5Co2O2F5 | data_[Li10Co4O4F10]
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 [I4/mmm]
_cell_length_a [2.9483]
_cell_length_b [2.9483]
_cell_length_c [28.9594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li5Co2O2F5]
_chemical_formula_sum '[Li10 Co4 O4 F10]'
_cell_volume [251.7365]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0688 1
Li Li1 4 0.0000 0.0000 0.3612 1
Li Li2 2 0.0000 0.0000 0.5000 1
Co Co3 4 0.0000 0.0000 0.2187 1
O O4 4 0.0000 0.0000 0.2897 1
F F5 4 0.0000 0.0000 0.1384 1
F F6 4 0.0000 0.0000 0.4311 1
F F7 2 0.0000 0.0000 0.0000 1
] | 0.0 | 0.089 | 0.0 | 0.0849 |
MP | Co3C7S2O7 | data_[Co12C28S8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5048]
_cell_length_b [11.8237]
_cell_length_c [13.6046]
_cell_angle_alpha [72.6280]
_cell_angle_beta [78.8973]
_cell_angle_gamma [70.1302]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co3C7S2O7]
_chemical_formula_sum '[Co12 C28 S8 O28]'
_cell_volume [1365.2218]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0137 0.6171 0.7015 1
Co Co1 2 0.0301 0.2730 0.1559 1
Co Co2 2 0.2315 0.6387 0.7586 1
Co Co3 2 0.2549 0.2862 0.6714 1
Co Co4 2 0.4319 0.0961 0.7799 1
Co Co5 2 0.4711 0.3074 0.7313 1
C C6 2 0.0239 0.7446 0.9552 1
C C7 2 0.0255 0.2495 0.4043 1
C C8 2 0.0621 0.1198 0.2363 1
C C9 2 0.0786 0.2594 0.6892 1
C C10 2 0.1435 0.4353 0.2878 1
C C11 2 0.2170 0.2774 0.1168 1
C C12 2 0.2511 0.7801 0.6732 1
C C13 2 0.3108 0.0021 0.8274 1
C C14 2 0.3308 0.2599 0.5481 1
C C15 2 0.3614 0.6120 0.8461 1
C C16 2 0.3876 0.7235 0.3707 1
C C17 2 0.4231 0.6882 0.1766 1
C C18 2 0.4293 0.9572 0.1338 1
C C19 2 0.4640 0.9653 0.3257 1
S S20 2 0.0882 0.5338 0.8529 1
S S21 2 0.1896 0.4941 0.6117 1
S S22 2 0.2852 0.2585 0.8296 1
S S23 2 0.3712 0.5106 0.6594 1
O O24 2 0.0364 0.7592 0.2960 1
O O25 2 0.0533 0.7569 0.0291 1
O O26 2 0.0536 0.1631 0.4735 1
O O27 2 0.0862 0.0188 0.2868 1
O O28 2 0.2309 0.9415 0.8600 1
O O29 2 0.2487 0.4673 0.2788 1
O O30 2 0.2639 0.8745 0.6221 1
O O31 2 0.2932 0.7477 0.4357 1
O O32 2 0.3381 0.9930 0.0769 1
O O33 2 0.3404 0.2761 0.0898 1
O O34 2 0.3546 0.6904 0.1142 1
O O35 2 0.3789 0.2449 0.4664 1
O O36 2 0.3941 0.0098 0.3915 1
O O37 2 0.4445 0.5958 0.9042 1
] | 1.706 | 0.441 | 0.4206 | 0.2721 |
MP | TiO2 | data_[Ti8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3072]
_cell_length_b [3.7669]
_cell_length_c [6.6162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9451]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiO2]
_chemical_formula_sum '[Ti8 O16]'
_cell_volume [293.4126]
_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
[
Ti Ti0 4 0.0999 0.0000 0.7104 1
Ti Ti1 4 0.1953 0.0000 0.2838 1
O O2 4 0.0584 0.0000 0.3700 1
O O3 4 0.1328 0.0000 0.0047 1
O O4 4 0.1381 0.5000 0.7066 1
O O5 4 0.2365 0.5000 0.3475 1
] | 2.677 | 0.006 | 0.5214 | 0.0101 |
MP | K2Co(B2O5)6 | data_[K2Co1B12O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0436]
_cell_length_b [8.0608]
_cell_length_c [10.1310]
_cell_angle_alpha [75.1596]
_cell_angle_beta [77.5226]
_cell_angle_gamma [89.7178]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2Co(B2O5)6]
_chemical_formula_sum '[K2 Co1 B12 O30]'
_cell_volume [619.0820]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3427 0.7011 0.6754 1
Co Co1 1 0.0000 0.0000 0.0000 1
B B2 2 0.0130 0.3375 0.7925 1
B B3 2 0.1258 0.7902 0.3745 1
B B4 2 0.1546 0.3381 0.5521 1
B B5 2 0.2151 0.5596 0.0524 1
B B6 2 0.2893 0.8243 0.1138 1
B B7 2 0.4181 0.9060 0.2945 1
O O8 2 0.0242 0.1177 0.2730 1
O O9 2 0.0279 0.2443 0.5282 1
O O10 2 0.0570 0.5296 0.1432 1
O O11 2 0.0752 0.8558 0.8072 1
O O12 2 0.0812 0.2016 0.8841 1
O O13 2 0.1381 0.7423 0.2505 1
O O14 2 0.1455 0.4053 0.6619 1
O O15 2 0.2119 0.9602 0.0278 1
O O16 2 0.2642 0.8592 0.4017 1
O O17 2 0.2685 0.4652 0.9566 1
O O18 2 0.3132 0.3800 0.4480 1
O O19 2 0.3158 0.3275 0.3307 1
O O20 2 0.3319 0.6874 0.0463 1
O O21 2 0.4227 0.8870 0.1635 1
O O22 2 0.4467 0.0351 0.6675 1
] | 0.049 | 0.491 | 0.0371 | 0.2922 |
MP | B8P | data_[B48P6]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.6788]
_cell_length_b [5.9197]
_cell_length_c [10.2049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0221]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [B8P]
_chemical_formula_sum '[B48 P6]'
_cell_volume [482.5264]
_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
[
B B0 4 0.0372 0.2649 0.5954 1
B B1 4 0.0446 0.2342 0.0895 1
B B2 4 0.1740 0.3383 0.5120 1
B B3 4 0.1763 0.1569 0.9988 1
B B4 4 0.3243 0.1579 0.4970 1
B B5 4 0.3270 0.3426 0.9923 1
B B6 4 0.4576 0.2357 0.4109 1
B B7 4 0.4589 0.2647 0.9038 1
B B8 2 0.0378 0.0000 0.8507 1
B B9 2 0.0445 0.5000 0.3614 1
B B10 2 0.1732 0.5000 0.6680 1
B B11 2 0.1771 0.0000 0.1605 1
B B12 2 0.3254 0.0000 0.3364 1
B B13 2 0.3262 0.5000 0.8366 1
B B14 2 0.4563 0.0000 0.6467 1
B B15 2 0.4599 0.5000 0.1402 1
P P16 2 0.1108 0.5000 0.2030 1
P P17 2 0.3878 0.0000 0.7975 1
P P18 2 0.3925 0.5000 0.2967 1
] | 0.185 | 0.151 | 0.1022 | 0.1268 |
MP | Tm3B5O12 | data_[Tm12B20O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [12.8440]
_cell_length_b [4.6175]
_cell_length_c [12.5380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [Tm3B5O12]
_chemical_formula_sum '[Tm12 B20 O48]'
_cell_volume [743.6005]
_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
[
Tm Tm0 8 0.1354 0.0007 0.1929 1
Tm Tm1 4 0.1322 0.0000 0.5000 1
B B2 8 0.2018 0.4704 0.6513 1
B B3 4 0.0000 0.4563 0.1259 1
B B4 4 0.0000 0.4598 0.3499 1
B B5 4 0.1618 0.5000 0.0000 1
O O6 8 0.0949 0.3431 0.6454 1
O O7 8 0.0960 0.3344 0.0739 1
O O8 8 0.2043 0.2194 0.3481 1
O O9 8 0.2335 0.3103 0.9353 1
O O10 4 0.0000 0.2388 0.4291 1
O O11 4 0.0000 0.2414 0.8604 1
O O12 4 0.0000 0.3019 0.2377 1
O O13 4 0.2500 0.3418 0.7500 1
] | 5.392 | 0.0 | 0.6921 | 0.0 |
MP | La7Mo7O30 | data_[La21Mo21O90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [17.2600]
_cell_length_b [17.2600]
_cell_length_c [6.9379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La7Mo7O30]
_chemical_formula_sum '[La21 Mo21 O90]'
_cell_volume [1789.9543]
_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
[
La La0 18 0.0123 0.2183 0.3272 1
La La1 3 0.0000 0.0000 0.0000 1
Mo Mo2 18 0.0098 0.1947 0.8277 1
Mo Mo3 3 0.0000 0.0000 0.5000 1
O O4 18 0.0397 0.9298 0.3010 1
O O5 18 0.0423 0.4236 0.6622 1
O O6 18 0.0520 0.5948 0.9728 1
O O7 18 0.0562 0.8836 0.9540 1
O O8 18 0.0948 0.2376 0.6322 1
] | 1.233 | 0.008 | 0.3543 | 0.0128 |
MP | ScGaO3 | data_[Sc4Ga4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3840]
_cell_length_b [7.5898]
_cell_length_c [5.0647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScGaO3]
_chemical_formula_sum '[Sc4 Ga4 O12]'
_cell_volume [206.9570]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0696 0.2500 0.9758 1
Ga Ga1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1890 0.5716 0.1859 1
O O3 4 0.0625 0.7500 0.6411 1
] | 4.331 | 0.076 | 0.6374 | 0.0752 |
MP | CdBiO3 | data_[Cd6Bi6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.8977]
_cell_length_b [5.8977]
_cell_length_c [15.1728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CdBiO3]
_chemical_formula_sum '[Cd6 Bi6 O18]'
_cell_volume [457.0429]
_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
[
Cd Cd0 3 0.0000 0.0000 0.3651 1
Cd Cd1 3 0.0000 0.0000 0.6361 1
Bi Bi2 3 0.0000 0.0000 0.1503 1
Bi Bi3 3 0.0000 0.0000 0.8581 1
O O4 9 0.0145 0.6342 0.4184 1
O O5 9 0.0146 0.2870 0.2452 1
] | 0.767 | 0.0 | 0.269 | 0.0 |
MP | SiO2 | data_[Si16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [9.2378]
_cell_length_b [9.2378]
_cell_length_c [8.3013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si16 O32]'
_cell_volume [708.4071]
_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
[
Si Si0 16 0.0628 0.2950 0.8182 1
O O1 16 0.0698 0.3226 0.3081 1
O O2 8 0.0000 0.2832 0.0000 1
O O3 8 0.1450 0.1450 0.7709 1
] | 5.874 | 0.032 | 0.7137 | 0.0383 |
MP | Na4V10Co(H11O13)4 | data_[Na4V10Co1H44O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.0026]
_cell_length_b [11.4258]
_cell_length_c [11.8523]
_cell_angle_alpha [105.5309]
_cell_angle_beta [96.2403]
_cell_angle_gamma [100.5390]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4V10Co(H11O13)4]
_chemical_formula_sum '[Na4 V10 Co1 H44 O52]'
_cell_volume [1138.7101]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2125 0.0969 0.7956 1
Na Na1 1 0.0000 0.0000 0.0000 1
Na Na2 1 0.0000 0.0000 0.5000 1
V V3 2 0.3139 0.4488 0.4817 1
V V4 2 0.3156 0.6601 0.7119 1
V V5 2 0.3297 0.2436 0.2561 1
V V6 2 0.4602 0.7361 0.5029 1
V V7 2 0.4677 0.5261 0.2741 1
Co Co8 1 0.0000 0.5000 0.0000 1
H H9 2 0.0115 0.1825 0.3626 1
H H10 2 0.0260 0.7878 0.0875 1
H H11 2 0.0402 0.6605 0.8673 1
H H12 2 0.0407 0.4205 0.6275 1
H H13 2 0.0799 0.2385 0.6484 1
H H14 2 0.0900 0.6363 0.2175 1
H H15 2 0.0916 0.8955 0.2063 1
H H16 2 0.1377 0.3705 0.1259 1
H H17 2 0.1379 0.6229 0.3878 1
H H18 2 0.1564 0.8362 0.6145 1
H H19 2 0.1828 0.8686 0.8511 1
H H20 2 0.2394 0.6383 0.1549 1
H H21 2 0.2442 0.5062 0.8755 1
H H22 2 0.2446 0.4042 0.9426 1
H H23 2 0.2446 0.2429 0.6188 1
H H24 2 0.2515 0.8994 0.3922 1
H H25 2 0.2586 0.0314 0.3765 1
H H26 2 0.2952 0.9533 0.9641 1
H H27 2 0.3872 0.3037 0.0290 1
H H28 2 0.4489 0.3189 0.9128 1
H H29 2 0.4605 0.9614 0.7208 1
H H30 2 0.4917 0.0852 0.6847 1
O O31 2 0.0170 0.8710 0.1318 1
O O32 2 0.0335 0.3578 0.0800 1
O O33 2 0.0409 0.6382 0.3533 1
O O34 2 0.0745 0.8817 0.6332 1
O O35 2 0.1295 0.6395 0.1422 1
O O36 2 0.1601 0.1900 0.6415 1
O O37 2 0.1756 0.6986 0.7834 1
O O38 2 0.1857 0.9528 0.3714 1
O O39 2 0.1936 0.4727 0.9340 1
O O40 2 0.1956 0.5098 0.5776 1
O O41 2 0.1983 0.1347 0.1604 1
O O42 2 0.2004 0.3221 0.3724 1
O O43 2 0.2074 0.9532 0.9067 1
O O44 2 0.3100 0.7461 0.5970 1
O O45 2 0.3228 0.3819 0.1967 1
O O46 2 0.3266 0.5710 0.3960 1
O O47 2 0.3552 0.2937 0.9446 1
O O48 2 0.3704 0.5356 0.7771 1
O O49 2 0.3852 0.1688 0.3762 1
O O50 2 0.3914 0.3518 0.5809 1
O O51 2 0.3932 0.8591 0.0551 1
O O52 2 0.4300 0.8296 0.4221 1
O O53 2 0.4377 0.6198 0.1933 1
O O54 2 0.4416 0.0453 0.7394 1
O O55 2 0.4888 0.7726 0.8000 1
O O56 2 0.4975 0.5879 0.5972 1
] | 0.082 | 0.072 | 0.0553 | 0.0722 |
MP | BaNa2Sr | data_[Ba2Na4Sr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [14.9699]
_cell_length_b [15.6176]
_cell_length_c [21.2099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaNa2Sr]
_chemical_formula_sum '[Ba2 Na4 Sr2]'
_cell_volume [4958.7312]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.0000 1
Na Na1 4 0.0000 0.2469 0.0000 1
Sr Sr2 2 0.0000 0.0000 0.0000 1
] | 0.249 | 0.982 | 0.1268 | 0.4494 |
MP | LaCN2Cl | data_[La2C2N4Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3636]
_cell_length_b [4.0385]
_cell_length_c [7.6298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3415]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LaCN2Cl]
_chemical_formula_sum '[La2 C2 N4 Cl2]'
_cell_volume [162.5800]
_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 0.1772 0.2500 0.7359 1
C C1 2 0.3469 0.2500 0.3582 1
N N2 2 0.1226 0.2500 0.3815 1
N N3 2 0.4318 0.7500 0.6608 1
Cl Cl4 2 0.2548 0.7500 0.0420 1
] | 3.2 | 0.0 | 0.5636 | 0.0 |
MP | NaV2Bi3O10 | data_[Na1V2Bi3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6440]
_cell_length_b [7.2203]
_cell_length_c [7.2427]
_cell_angle_alpha [107.0759]
_cell_angle_beta [112.6954]
_cell_angle_gamma [96.3319]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaV2Bi3O10]
_chemical_formula_sum '[Na1 V2 Bi3 O10]'
_cell_volume [251.7862]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.6968 0.6238 0.8088 1
V V1 1 0.3454 0.8429 0.1399 1
V V2 1 0.6510 0.1569 0.8538 1
Bi Bi3 1 0.0907 0.7562 0.5338 1
Bi Bi4 1 0.3066 0.3841 0.2125 1
Bi Bi5 1 0.9134 0.2468 0.4798 1
O O6 1 0.1444 0.7994 0.8727 1
O O7 1 0.1660 0.6875 0.2188 1
O O8 1 0.2492 0.4903 0.5189 1
O O9 1 0.3689 0.2332 0.8364 1
O O10 1 0.4342 0.1048 0.2986 1
O O11 1 0.5507 0.9028 0.6930 1
O O12 1 0.6283 0.7699 0.1689 1
O O13 1 0.7425 0.4981 0.4563 1
O O14 1 0.8420 0.3074 0.7834 1
O O15 1 0.8700 0.1960 0.1244 1
] | 2.891 | 0.0 | 0.5395 | 0.0 |
MP | LiVCr(P2O7)2 | data_[Li4V4Cr4P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.1555]
_cell_length_b [9.6770]
_cell_length_c [16.8384]
_cell_angle_alpha [102.1233]
_cell_angle_beta [96.1060]
_cell_angle_gamma [111.3416]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVCr(P2O7)2]
_chemical_formula_sum '[Li4 V4 Cr4 P16 O56]'
_cell_volume [1040.1635]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0133 0.3409 0.1809 1
Li Li1 1 0.0399 0.7147 0.9324 1
Li Li2 1 0.2651 0.5908 0.6804 1
Li Li3 1 0.2904 0.9653 0.4323 1
V V4 1 0.1578 0.8803 0.2479 1
V V5 1 0.4115 0.1336 0.7531 1
V V6 1 0.6549 0.3829 0.2533 1
V V7 1 0.9016 0.6300 0.7480 1
Cr Cr8 1 0.2174 0.4938 0.4988 1
Cr Cr9 1 0.4737 0.7447 0.0030 1
Cr Cr10 1 0.7227 0.9944 0.5028 1
Cr Cr11 1 0.9669 0.2439 0.9985 1
P P12 1 0.0428 0.1310 0.3911 1
P P13 1 0.0819 0.6052 0.0904 1
P P14 1 0.1335 0.6089 0.3410 1
P P15 1 0.2258 0.1373 0.1410 1
P P16 1 0.2949 0.3807 0.8911 1
P P17 1 0.3341 0.8569 0.5915 1
P P18 1 0.3802 0.8578 0.8398 1
P P19 1 0.4729 0.3836 0.6409 1
P P20 1 0.5466 0.6314 0.3917 1
P P21 1 0.5857 0.1043 0.0884 1
P P22 1 0.6279 0.1063 0.3388 1
P P23 1 0.7209 0.6362 0.1417 1
P P24 1 0.7948 0.8818 0.8915 1
P P25 1 0.8330 0.3525 0.5876 1
P P26 1 0.8815 0.3580 0.8399 1
P P27 1 0.9736 0.8902 0.6417 1
O O28 1 0.0516 0.4416 0.0915 1
O O29 1 0.0570 0.1730 0.0986 1
O O30 1 0.0845 0.3342 0.8226 1
O O31 1 0.1012 0.5905 0.4260 1
O O32 1 0.1099 0.8626 0.5744 1
O O33 1 0.1113 0.0192 0.7181 1
O O34 1 0.1339 0.9853 0.1655 1
O O35 1 0.1580 0.0438 0.3441 1
O O36 1 0.1607 0.3033 0.4096 1
O O37 1 0.1662 0.7744 0.3373 1
O O38 1 0.1772 0.6606 0.0202 1
O O39 1 0.1970 0.7154 0.1761 1
O O40 1 0.2129 0.7320 0.7687 1
O O41 1 0.2378 0.3244 0.9665 1
O O42 1 0.3018 0.6922 0.5916 1
O O43 1 0.3070 0.4228 0.5990 1
O O44 1 0.3353 0.5829 0.3231 1
O O45 1 0.3402 0.8325 0.9240 1
O O46 1 0.3561 0.2694 0.2185 1
O O47 1 0.3622 0.1155 0.0744 1
O O48 1 0.3831 0.2331 0.6657 1
O O49 1 0.4072 0.2972 0.8406 1
O O50 1 0.4118 0.5539 0.9114 1
O O51 1 0.4125 0.0209 0.8353 1
O O52 1 0.4270 0.9103 0.5202 1
O O53 1 0.4479 0.9673 0.6766 1
O O54 1 0.4555 0.9861 0.2692 1
O O55 1 0.4883 0.5742 0.4667 1
O O56 1 0.5482 0.9412 0.0900 1
O O57 1 0.5528 0.6643 0.0956 1
O O58 1 0.5837 0.8312 0.8244 1
O O59 1 0.5918 0.0837 0.4240 1
O O60 1 0.6063 0.5174 0.7181 1
O O61 1 0.6111 0.3648 0.5741 1
O O62 1 0.6366 0.4863 0.1689 1
O O63 1 0.6601 0.5488 0.3413 1
O O64 1 0.6618 0.8043 0.4118 1
O O65 1 0.6631 0.2708 0.3336 1
O O66 1 0.6835 0.1594 0.0194 1
O O67 1 0.7034 0.2206 0.1741 1
O O68 1 0.7080 0.2394 0.7700 1
O O69 1 0.7447 0.8240 0.9675 1
O O70 1 0.7980 0.1905 0.5901 1
O O71 1 0.8019 0.9133 0.5950 1
O O72 1 0.8326 0.0820 0.3240 1
O O73 1 0.8532 0.3422 0.9259 1
O O74 1 0.8597 0.6126 0.0741 1
O O75 1 0.8627 0.7672 0.2177 1
O O76 1 0.8871 0.7387 0.6693 1
O O77 1 0.9109 0.7954 0.8444 1
O O78 1 0.9112 0.0538 0.9099 1
O O79 1 0.9172 0.5254 0.8359 1
O O80 1 0.9335 0.4101 0.5198 1
O O81 1 0.9516 0.4692 0.6738 1
O O82 1 0.9644 0.4853 0.2697 1
O O83 1 0.9937 0.0743 0.4675 1
] | 1.235 | 0.01 | 0.3546 | 0.0152 |
MP | LiCrPO5 | data_[Li4Cr4P4O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6021]
_cell_length_b [6.0400]
_cell_length_c [7.7674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCrPO5]
_chemical_formula_sum '[Li4 Cr4 P4 O20]'
_cell_volume [356.6522]
_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 0.1401 0.7500 0.6641 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
P P2 4 0.1399 0.2500 0.6658 1
O O3 8 0.1334 0.0392 0.7830 1
O O4 4 0.0009 0.2500 0.5306 1
O O5 4 0.1130 0.2500 0.0891 1
O O6 4 0.1688 0.7500 0.0799 1
] | 0.128 | 0.065 | 0.0776 | 0.0667 |
MP | PbI2 | data_[Pb15I30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.6504]
_cell_length_b [4.6504]
_cell_length_c [110.0365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [PbI2]
_chemical_formula_sum '[Pb15 I30]'
_cell_volume [2060.8575]
_cell_formula_units_Z [15]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1 0.0000 0.0000 0.0166 1
Pb Pb1 1 0.0000 0.0000 0.1500 1
Pb Pb2 1 0.0000 0.0000 0.3500 1
Pb Pb3 1 0.0000 0.0000 0.5500 1
Pb Pb4 1 0.0000 0.0000 0.7500 1
Pb Pb5 1 0.3333 0.6667 0.0834 1
Pb Pb6 1 0.3333 0.6667 0.2166 1
Pb Pb7 1 0.3333 0.6667 0.2833 1
Pb Pb8 1 0.3333 0.6667 0.4166 1
Pb Pb9 1 0.3333 0.6667 0.4833 1
Pb Pb10 1 0.3333 0.6667 0.6167 1
Pb Pb11 1 0.3333 0.6667 0.6833 1
Pb Pb12 1 0.3333 0.6667 0.8167 1
Pb Pb13 1 0.3333 0.6667 0.8833 1
Pb Pb14 1 0.3333 0.6667 0.9500 1
I I15 1 0.0000 0.0000 0.0662 1
I I16 1 0.0000 0.0000 0.1996 1
I I17 1 0.0000 0.0000 0.2662 1
I I18 1 0.0000 0.0000 0.3996 1
I I19 1 0.0000 0.0000 0.4663 1
I I20 1 0.0000 0.0000 0.5996 1
I I21 1 0.0000 0.0000 0.6663 1
I I22 1 0.0000 0.0000 0.7996 1
I I23 1 0.0000 0.0000 0.8662 1
I I24 1 0.0000 0.0000 0.9329 1
I I25 1 0.3333 0.6667 0.1329 1
I I26 1 0.3333 0.6667 0.3329 1
I I27 1 0.3333 0.6667 0.5329 1
I I28 1 0.3333 0.6667 0.7329 1
I I29 1 0.3333 0.6667 0.9996 1
I I30 1 0.6667 0.3333 0.0337 1
I I31 1 0.6667 0.3333 0.1005 1
I I32 1 0.6667 0.3333 0.1671 1
I I33 1 0.6667 0.3333 0.2337 1
I I34 1 0.6667 0.3333 0.3004 1
I I35 1 0.6667 0.3333 0.3671 1
I I36 1 0.6667 0.3333 0.4337 1
I I37 1 0.6667 0.3333 0.5004 1
I I38 1 0.6667 0.3333 0.5671 1
I I39 1 0.6667 0.3333 0.6338 1
I I40 1 0.6667 0.3333 0.7004 1
I I41 1 0.6667 0.3333 0.7671 1
I I42 1 0.6667 0.3333 0.8338 1
I I43 1 0.6667 0.3333 0.9004 1
I I44 1 0.6667 0.3333 0.9671 1
] | 2.354 | 0.004 | 0.4918 | 0.0073 |
MP | Ba4Mg(SiN3)2 | data_[Ba32Mg8Si16N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [7.9728]
_cell_length_b [11.4873]
_cell_length_c [20.6038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ba4Mg(SiN3)2]
_chemical_formula_sum '[Ba32 Mg8 Si16 N48]'
_cell_volume [1887.0244]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.0000 0.0000 0.1500 1
Ba Ba1 16 0.0000 0.0000 0.3314 1
Mg Mg2 8 0.0000 0.0000 0.5000 1
Si Si3 16 0.0922 0.2500 0.2500 1
N N4 32 0.0391 0.2457 0.8181 1
N N5 16 0.0000 0.1150 0.0000 1
] | 1.617 | 0.0 | 0.4093 | 0.0 |
MP | Li2Mn4O5F3 | data_[Li8Mn16O20F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.8822]
_cell_length_b [5.8456]
_cell_length_c [11.0062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2Mn4O5F3]
_chemical_formula_sum '[Li8 Mn16 O20 F12]'
_cell_volume [659.6967]
_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 0.0440 0.2714 0.4399 1
Li Li1 4 0.4583 0.2501 0.5519 1
Mn Mn2 4 0.0028 0.2566 0.7536 1
Mn Mn3 4 0.2440 0.2573 0.9984 1
Mn Mn4 4 0.2448 0.5024 0.7582 1
Mn Mn5 4 0.2498 0.0015 0.7513 1
O O6 4 0.1114 0.4699 0.8687 1
O O7 4 0.1289 0.2483 0.6600 1
O O8 4 0.1572 0.2507 0.1415 1
O O9 4 0.3451 0.2499 0.8614 1
O O10 4 0.3708 0.2480 0.3414 1
F F11 4 0.1225 0.0205 0.3802 1
F F12 4 0.3749 0.0050 0.6139 1
F F13 4 0.3954 0.4860 0.1296 1
] | 0.349 | 0.078 | 0.1609 | 0.0768 |
MP | Na3Nd(BO3)2 | data_[Na12Nd4B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6716]
_cell_length_b [8.8816]
_cell_length_c [12.1894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2225]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3Nd(BO3)2]
_chemical_formula_sum '[Na12 Nd4 B8 O24]'
_cell_volume [611.0361]
_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 0.1808 0.2364 0.1576 1
Na Na1 4 0.3885 0.5632 0.6068 1
Na Na2 4 0.4187 0.6878 0.8973 1
Nd Nd3 4 0.0132 0.1144 0.3541 1
B B4 4 0.1297 0.0684 0.8744 1
B B5 4 0.4175 0.5988 0.1387 1
O O6 4 0.0092 0.1365 0.7516 1
O O7 4 0.1781 0.1531 0.9813 1
O O8 4 0.1992 0.5805 0.3830 1
O O9 4 0.2498 0.0183 0.5847 1
O O10 4 0.3779 0.7117 0.2047 1
O O11 4 0.3855 0.1011 0.3697 1
] | 3.976 | 0.0 | 0.6163 | 0.0 |
MP | TlB3O5 | data_[Tl8B24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0609]
_cell_length_b [8.9254]
_cell_length_c [9.2191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlB3O5]
_chemical_formula_sum '[Tl8 B24 O40]'
_cell_volume [805.9952]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.0802 0.3493 0.4402 1
B B1 8 0.0734 0.0383 0.9331 1
B B2 8 0.1792 0.2486 0.8199 1
B B3 8 0.2004 0.0097 0.2345 1
O O4 8 0.0792 0.0116 0.0979 1
O O5 8 0.0898 0.1959 0.9025 1
O O6 8 0.1560 0.0596 0.3670 1
O O7 8 0.1914 0.4008 0.8037 1
O O8 8 0.2500 0.3525 0.2475 1
] | 3.73 | 0.0 | 0.6007 | 0.0 |
MP | CaMn2O4 | data_[Ca1Mn2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.3195]
_cell_length_b [5.0764]
_cell_length_c [5.9376]
_cell_angle_alpha [67.7871]
_cell_angle_beta [80.3195]
_cell_angle_gamma [82.4305]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaMn2O4]
_chemical_formula_sum '[Ca1 Mn2 O4]'
_cell_volume [91.0558]
_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 0.5000 1
Mn Mn1 2 0.3051 0.2813 0.9600 1
O O2 2 0.1473 0.4684 0.1989 1
O O3 2 0.4068 0.0241 0.7830 1
] | 1.94 | 0.084 | 0.4484 | 0.0813 |
MP | Rb2TiCr2(MoO4)6 | data_[Rb2Ti1Cr2Mo6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6642]
_cell_length_b [8.6703]
_cell_length_c [8.6832]
_cell_angle_alpha [99.7174]
_cell_angle_beta [99.6164]
_cell_angle_gamma [99.7395]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2TiCr2(MoO4)6]
_chemical_formula_sum '[Rb2 Ti1 Cr2 Mo6 O24]'
_cell_volume [620.6852]
_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 0.1861 0.1853 0.1884 1
Ti Ti1 1 0.5000 0.5000 0.0000 1
Cr Cr2 1 0.0000 0.5000 0.5000 1
Cr Cr3 1 0.5000 0.0000 0.5000 1
Mo Mo4 2 0.2195 0.6810 0.2258 1
Mo Mo5 2 0.2252 0.2195 0.6798 1
Mo Mo6 2 0.3188 0.7741 0.7793 1
O O7 2 0.0559 0.6902 0.0838 1
O O8 2 0.0825 0.0562 0.6897 1
O O9 2 0.1150 0.6762 0.6851 1
O O10 2 0.1326 0.3558 0.5801 1
O O11 2 0.1581 0.5626 0.3661 1
O O12 2 0.3107 0.9181 0.9419 1
O O13 2 0.3165 0.8840 0.3226 1
O O14 2 0.3271 0.3190 0.8850 1
O O15 2 0.3562 0.5780 0.1279 1
O O16 2 0.3661 0.1581 0.5617 1
O O17 2 0.4203 0.8659 0.6433 1
O O18 2 0.4395 0.6321 0.8449 1
] | 2.593 | 0.008 | 0.514 | 0.0128 |
MP | CsMg14BO15 | data_[Cs1Mg14B1O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.1025]
_cell_length_b [8.4000]
_cell_length_c [10.7978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CsMg14BO15]
_chemical_formula_sum '[Cs1 Mg14 B1 O15]'
_cell_volume [372.0981]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0614 1
Mg Mg1 2 0.0000 0.2447 0.7175 1
Mg Mg2 2 0.0000 0.2454 0.3267 1
Mg Mg3 2 0.5000 0.2453 0.9096 1
Mg Mg4 2 0.5000 0.2548 0.5094 1
Mg Mg5 1 0.0000 0.0000 0.5194 1
Mg Mg6 1 0.0000 0.5000 0.0033 1
Mg Mg7 1 0.5000 0.0000 0.3257 1
Mg Mg8 1 0.5000 0.0000 0.7214 1
Mg Mg9 1 0.5000 0.5000 0.2778 1
Mg Mg10 1 0.5000 0.5000 0.6740 1
B B11 1 0.0000 0.5000 0.4929 1
O O12 2 0.0000 0.2466 0.5127 1
O O13 2 0.0000 0.2996 0.9073 1
O O14 2 0.5000 0.2476 0.3038 1
O O15 2 0.5000 0.2676 0.7141 1
O O16 1 0.0000 0.0000 0.3235 1
O O17 1 0.0000 0.0000 0.7044 1
O O18 1 0.0000 0.5000 0.3561 1
O O19 1 0.5000 0.0000 0.5159 1
O O20 1 0.5000 0.0000 0.9068 1
O O21 1 0.5000 0.5000 0.0716 1
O O22 1 0.5000 0.5000 0.4935 1
] | 0.085 | 0.386 | 0.0569 | 0.2486 |
MP | Li4V3Cr3(FeO8)2 | data_[Li8V6Cr6Fe4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1240]
_cell_length_b [5.9313]
_cell_length_c [9.5853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4V3Cr3(FeO8)2]
_chemical_formula_sum '[Li8 V6 Cr6 Fe4 O32]'
_cell_volume [575.5257]
_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 0.0029 0.0000 0.4962 1
Li Li1 2 0.1627 0.5000 0.3936 1
Li Li2 2 0.3324 0.0000 0.8908 1
Li Li3 2 0.4982 0.5000 0.9962 1
V V4 4 0.0851 0.2570 0.7151 1
V V5 2 0.1702 0.0000 0.2160 1
Cr Cr6 4 0.4139 0.2467 0.2152 1
Cr Cr7 2 0.3301 0.5000 0.7103 1
Fe Fe8 2 0.1706 0.5000 0.9912 1
Fe Fe9 2 0.3372 0.0000 0.4903 1
O O10 4 0.0875 0.2368 0.1060 1
O O11 4 0.2367 0.2766 0.8350 1
O O12 4 0.2515 0.2157 0.3367 1
O O13 4 0.4243 0.2548 0.6001 1
O O14 2 0.0023 0.0000 0.8109 1
O O15 2 0.0054 0.0000 0.3109 1
O O16 2 0.0182 0.5000 0.8388 1
O O17 2 0.1616 0.5000 0.6004 1
O O18 2 0.1662 0.0000 0.6041 1
O O19 2 0.3224 0.0000 0.1049 1
O O20 2 0.3371 0.5000 0.0986 1
O O21 2 0.4784 0.0000 0.3394 1
] | 0.956 | 0.064 | 0.3068 | 0.0659 |
MP | Li2NiSnO4 | data_[Li4Ni2Sn2O8]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.2343]
_cell_length_b [4.2343]
_cell_length_c [8.8967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Li2NiSnO4]
_chemical_formula_sum '[Li4 Ni2 Sn2 O8]'
_cell_volume [159.5105]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
Li Li1 2 0.0000 0.5000 0.7500 1
Ni Ni2 2 0.0000 0.0000 0.0000 1
Sn Sn3 2 0.0000 0.5000 0.2500 1
O O4 4 0.0000 0.0000 0.2369 1
O O5 4 0.0000 0.5000 0.0206 1
] | 1.563 | 0.013 | 0.4022 | 0.0188 |
MP | Th(SeO3)2 | data_[Th4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2773]
_cell_length_b [10.9419]
_cell_length_c [8.7541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Th(SeO3)2]
_chemical_formula_sum '[Th4 Se8 O24]'
_cell_volume [571.9296]
_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
[
Th Th0 4 0.2451 0.5984 0.4830 1
Se Se1 4 0.1971 0.2148 0.9357 1
Se Se2 4 0.2886 0.5648 0.0624 1
O O3 4 0.0137 0.1013 0.9176 1
O O4 4 0.0629 0.2388 0.2100 1
O O5 4 0.1673 0.5909 0.1825 1
O O6 4 0.3839 0.1045 0.9548 1
O O7 4 0.4056 0.7079 0.0886 1
O O8 4 0.4755 0.5226 0.7882 1
] | 3.936 | 0.0 | 0.6138 | 0.0 |
MP | Bi(PO3)4 | data_[Bi4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5927]
_cell_length_b [9.0229]
_cell_length_c [16.7164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Bi(PO3)4]
_chemical_formula_sum '[Bi4 P16 O48]'
_cell_volume [1064.6842]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.3111 0.6586 0.3546 1
P P1 4 0.1009 0.0244 0.3147 1
P P2 4 0.2332 0.7320 0.5586 1
P P3 4 0.3412 0.5542 0.7183 1
P P4 4 0.3644 0.2388 0.9254 1
O O5 4 0.0853 0.6054 0.2166 1
O O6 4 0.1005 0.6364 0.0366 1
O O7 4 0.1040 0.6353 0.8398 1
O O8 4 0.1875 0.0454 0.2394 1
O O9 4 0.1946 0.6348 0.4803 1
O O10 4 0.2016 0.6439 0.6349 1
O O11 4 0.2484 0.1095 0.3969 1
O O12 4 0.2640 0.1112 0.8699 1
O O13 4 0.4224 0.2250 0.0213 1
O O14 4 0.4329 0.6613 0.7909 1
O O15 4 0.4506 0.7168 0.0984 1
O O16 4 0.4656 0.0430 0.1905 1
] | 0.087 | 0.046 | 0.0579 | 0.0509 |
MP | Ba5Zr2N6 | data_[Ba20Zr8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.3213]
_cell_length_b [7.5371]
_cell_length_c [14.9986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3017]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba5Zr2N6]
_chemical_formula_sum '[Ba20 Zr8 N24]'
_cell_volume [1272.1011]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0373 0.2708 0.4791 1
Ba Ba1 8 0.1547 0.0528 0.2060 1
Ba Ba2 4 0.0000 0.4078 0.7500 1
Zr Zr3 8 0.2239 0.1239 0.9227 1
N N4 8 0.0589 0.0149 0.8794 1
N N5 8 0.1442 0.4014 0.1628 1
N N6 8 0.1970 0.3999 0.9423 1
] | 1.303 | 0.079 | 0.3652 | 0.0775 |
MP | K2NaCl3 | data_[K4Na2Cl6]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.4056]
_cell_length_b [4.4056]
_cell_length_c [18.3348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K2NaCl3]
_chemical_formula_sum '[K4 Na2 Cl6]'
_cell_volume [355.8606]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.3343 1
Na Na1 2 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.0000 0.0000 0.1579 1
Cl Cl3 2 0.0000 0.0000 0.5000 1
] | 4.831 | 0.03 | 0.6645 | 0.0364 |
MP | Cs2Si(HO2)2 | data_[Cs4Si2H4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0175]
_cell_length_b [6.2639]
_cell_length_c [8.8464]
_cell_angle_alpha [76.5302]
_cell_angle_beta [71.1357]
_cell_angle_gamma [86.3932]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2Si(HO2)2]
_chemical_formula_sum '[Cs4 Si2 H4 O8]'
_cell_volume [306.8303]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.2390 0.2629 0.9728 1
Cs Cs1 2 0.4122 0.8487 0.7075 1
Si Si2 2 0.1260 0.6552 0.2844 1
H H3 2 0.0512 0.3028 0.4104 1
H H4 2 0.2998 0.5047 0.4683 1
O O5 2 0.0591 0.3878 0.2962 1
O O6 2 0.0980 0.2377 0.5996 1
O O7 2 0.2315 0.7738 0.0924 1
O O8 2 0.3523 0.6217 0.3666 1
] | 3.883 | 0.061 | 0.6105 | 0.0635 |
MP | Ca3Ge4 | data_[Ca18Ge24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.7891]
_cell_length_b [8.7891]
_cell_length_c [15.2842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ca3Ge4]
_chemical_formula_sum '[Ca18 Ge24]'
_cell_volume [1022.4993]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 12 0.0909 0.6652 0.6000 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
Ca Ca2 2 0.0000 0.0000 0.2500 1
Ca Ca3 2 0.3333 0.6667 0.2500 1
Ge Ge4 12 0.0888 0.7443 0.1037 1
Ge Ge5 6 0.0563 0.3685 0.7500 1
Ge Ge6 4 0.3333 0.6667 0.0510 1
Ge Ge7 2 0.3333 0.6667 0.7500 1
] | 0.331 | 0.01 | 0.1551 | 0.0152 |
MP | Mg4(BiO2)9 | data_[Mg4Bi9O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.7132]
_cell_length_b [8.7875]
_cell_length_c [8.8521]
_cell_angle_alpha [110.5483]
_cell_angle_beta [110.6407]
_cell_angle_gamma [106.7311]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg4(BiO2)9]
_chemical_formula_sum '[Mg4 Bi9 O18]'
_cell_volume [524.3224]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.1894 0.3117 0.5149 1
Mg Mg1 1 0.2860 0.0939 0.8102 1
Mg Mg2 1 0.6990 0.8923 0.1926 1
Mg Mg3 1 0.9183 0.2074 0.7204 1
Bi Bi4 1 0.0053 0.0356 0.0342 1
Bi Bi5 1 0.1391 0.7984 0.2957 1
Bi Bi6 1 0.2005 0.6517 0.8277 1
Bi Bi7 1 0.4025 0.5332 0.1878 1
Bi Bi8 1 0.4914 0.1584 0.3123 1
Bi Bi9 1 0.4972 0.8314 0.6804 1
Bi Bi10 1 0.7006 0.4883 0.8116 1
Bi Bi11 1 0.7581 0.2963 0.1139 1
Bi Bi12 1 0.8854 0.7454 0.5312 1
O O13 1 0.0237 0.0357 0.6628 1
O O14 1 0.1161 0.3698 0.7107 1
O O15 1 0.2384 0.8615 0.6084 1
O O16 1 0.2506 0.0535 0.0102 1
O O17 1 0.2757 0.6323 0.3411 1
O O18 1 0.3492 0.2808 0.4101 1
O O19 1 0.3614 0.5955 0.6869 1
O O20 1 0.4289 0.7204 0.0783 1
O O21 1 0.5405 0.2782 0.8876 1
O O22 1 0.5973 0.9990 0.0064 1
O O23 1 0.6305 0.3874 0.2941 1
O O24 1 0.6531 0.7849 0.3992 1
O O25 1 0.7154 0.2728 0.6169 1
O O26 1 0.7896 0.7720 0.7889 1
O O27 1 0.8651 0.6769 0.2477 1
O O28 1 0.9166 0.2023 0.9439 1
O O29 1 0.9558 0.0792 0.2814 1
O O30 1 0.9997 0.5988 0.9876 1
] | 0.41 | 0.176 | 0.1796 | 0.142 |
MP | CrPO4 | data_[Cr12P12O48]
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 [Imma]
_cell_length_a [10.5903]
_cell_length_b [13.1749]
_cell_length_c [6.4061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CrPO4]
_chemical_formula_sum '[Cr12 P12 O48]'
_cell_volume [893.8123]
_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
[
Cr Cr0 8 0.2500 0.1332 0.2500 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
P P2 8 0.2500 0.0736 0.7500 1
P P3 4 0.0000 0.2500 0.4137 1
O O4 16 0.1391 0.0084 0.2840 1
O O5 16 0.2242 0.1359 0.9429 1
O O6 8 0.0000 0.1513 0.5380 1
O O7 8 0.1226 0.2500 0.2707 1
] | 2.465 | 0.0 | 0.5023 | 0.0 |
MP | RbNaMg14O15 | data_[Rb1Na1Mg14O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.2050]
_cell_length_b [8.3837]
_cell_length_c [10.3812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [RbNaMg14O15]
_chemical_formula_sum '[Rb1 Na1 Mg14 O15]'
_cell_volume [365.9744]
_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 1 0.0000 0.5000 0.0531 1
Na Na1 1 0.0000 0.0000 0.0360 1
Mg Mg2 2 0.0000 0.2531 0.3032 1
Mg Mg3 2 0.0000 0.2701 0.7344 1
Mg Mg4 2 0.5000 0.2365 0.5176 1
Mg Mg5 2 0.5000 0.2539 0.9409 1
Mg Mg6 1 0.0000 0.0000 0.4767 1
Mg Mg7 1 0.0000 0.5000 0.5133 1
Mg Mg8 1 0.5000 0.0000 0.2679 1
Mg Mg9 1 0.5000 0.0000 0.7971 1
Mg Mg10 1 0.5000 0.5000 0.3172 1
Mg Mg11 1 0.5000 0.5000 0.7301 1
O O12 2 0.0000 0.2254 0.9178 1
O O13 2 0.0000 0.2382 0.5120 1
O O14 2 0.5000 0.2208 0.7217 1
O O15 2 0.5000 0.2574 0.2837 1
O O16 1 0.0000 0.0000 0.2753 1
O O17 1 0.0000 0.5000 0.3155 1
O O18 1 0.0000 0.5000 0.7039 1
O O19 1 0.5000 0.0000 0.4786 1
O O20 1 0.5000 0.0000 0.9860 1
O O21 1 0.5000 0.5000 0.5165 1
O O22 1 0.5000 0.5000 0.9201 1
] | 0.955 | 0.243 | 0.3066 | 0.1797 |
MP | Rb2(NbBr3)3 | data_[Rb8Nb12Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.2076]
_cell_length_b [17.9999]
_cell_length_c [10.5088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0284]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2(NbBr3)3]
_chemical_formula_sum '[Rb8 Nb12 Br36]'
_cell_volume [1904.9799]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1075 0.1598 0.3257 1
Nb Nb1 8 0.1259 0.4172 0.1326 1
Nb Nb2 4 0.1089 0.5000 0.8786 1
Br Br3 8 0.0217 0.3987 0.3098 1
Br Br4 8 0.1987 0.1952 0.6844 1
Br Br5 8 0.2128 0.1015 0.9858 1
Br Br6 4 0.0000 0.2973 0.0000 1
Br Br7 4 0.1900 0.0000 0.6746 1
Br Br8 4 0.2444 0.0000 0.2831 1
] | 1.118 | 0.0 | 0.3355 | 0.0 |
MP | Cs6WN4 | data_[Cs12W2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [8.9470]
_cell_length_b [8.9470]
_cell_length_c [7.9248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Cs6WN4]
_chemical_formula_sum '[Cs12 W2 N8]'
_cell_volume [634.3712]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2112 0.2112 0.5000 1
Cs Cs1 4 0.0000 0.5000 0.2366 1
W W2 2 0.0000 0.0000 0.0000 1
N N3 8 0.0000 0.1817 0.8706 1
] | 0.047 | 0.234 | 0.0359 | 0.1749 |
MP | Ba8Ge43 | data_[Ba64Ge344]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [21.6801]
_cell_length_b [21.6801]
_cell_length_c [21.6801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ba8Ge43]
_chemical_formula_sum '[Ba64 Ge344]'
_cell_volume [10190.1901]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 48 0.0028 0.1250 0.2472 1
Ba Ba1 16 0.0000 0.0000 0.0000 1
Ge Ge2 96 0.0005 0.1533 0.9441 1
Ge Ge3 96 0.0010 0.1666 0.0650 1
Ge Ge4 96 0.0899 0.0948 0.5909 1
Ge Ge5 32 0.0917 0.0917 0.0917 1
Ge Ge6 24 0.0000 0.2500 0.3750 1
] | 0.023 | 0.032 | 0.0205 | 0.0383 |
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