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 | KNb(BO3)2 | data_[K16Nb16B32O96]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [32.3364]
_cell_length_b [7.4350]
_cell_length_c [9.3620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KNb(BO3)2]
_chemical_formula_sum '[K16 Nb16 B32 O96]'
_cell_volume [2250.8121]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0602 0.7401 0.2630 1
K K1 4 0.0635 0.2520 0.7510 1
K K2 4 0.1860 0.7448 0.2634 1
K K3 4 0.1885 0.2406 0.7539 1
Nb Nb4 4 0.0239 0.7680 0.8593 1
Nb Nb5 4 0.1010 0.2385 0.3623 1
Nb Nb6 4 0.1501 0.7118 0.8585 1
Nb Nb7 4 0.2249 0.2620 0.3609 1
B B8 4 0.0029 0.4440 0.0846 1
B B9 4 0.0047 0.1127 0.0591 1
B B10 4 0.1177 0.5855 0.5619 1
B B11 4 0.1226 0.3676 0.0606 1
B B12 4 0.1281 0.9177 0.5806 1
B B13 4 0.1311 0.0391 0.0840 1
B B14 4 0.2413 0.9226 0.5734 1
B B15 4 0.2454 0.0929 0.0705 1
O O16 4 0.0069 0.2878 0.0013 1
O O17 4 0.0087 0.5618 0.7247 1
O O18 4 0.0121 0.6056 0.0238 1
O O19 4 0.0165 0.9247 0.6812 1
O O20 4 0.0256 0.9849 0.9834 1
O O21 4 0.0465 0.1835 0.3673 1
O O22 4 0.0793 0.7390 0.8525 1
O O23 4 0.0964 0.4586 0.4852 1
O O24 4 0.1008 0.3916 0.1833 1
O O25 4 0.1180 0.7608 0.5032 1
O O26 4 0.1185 0.0805 0.5234 1
O O27 4 0.1193 0.0368 0.2240 1
O O28 4 0.1304 0.1970 0.0016 1
O O29 4 0.1365 0.5451 0.6881 1
O O30 4 0.1383 0.5081 0.9859 1
O O31 4 0.1456 0.8870 0.0188 1
O O32 4 0.1464 0.9100 0.7116 1
O O33 4 0.1703 0.3180 0.3623 1
O O34 4 0.2059 0.6866 0.8562 1
O O35 4 0.2222 0.0589 0.4997 1
O O36 4 0.2230 0.0918 0.1936 1
O O37 4 0.2428 0.7546 0.5030 1
O O38 4 0.2430 0.4362 0.5084 1
O O39 4 0.2437 0.4479 0.2079 1
] | 3.549 | 0.0 | 0.5886 | 0.0 |
MP | BaSr2I6 | data_[Ba4Sr8I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9884]
_cell_length_b [9.9812]
_cell_length_c [18.2291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9393]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaSr2I6]
_chemical_formula_sum '[Ba4 Sr8 I24]'
_cell_volume [1620.1534]
_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 0.0862 0.6901 0.4147 1
Sr Sr1 4 0.3123 0.1638 0.4186 1
Sr Sr2 4 0.3745 0.5405 0.2434 1
I I3 4 0.0351 0.5188 0.2259 1
I I4 4 0.0497 0.1537 0.9368 1
I I5 4 0.2273 0.5286 0.0430 1
I I6 4 0.3066 0.1940 0.2239 1
I I7 4 0.3856 0.6699 0.8781 1
I I8 4 0.4437 0.5943 0.5778 1
] | 3.453 | 0.057 | 0.5819 | 0.0602 |
MP | LiFeMoClO4 | data_[Li2Fe2Mo2Cl2O8]
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
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1103]
_cell_length_b [7.0097]
_cell_length_c [7.1890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiFeMoClO4]
_chemical_formula_sum '[Li2 Fe2 Mo2 Cl2 O8]'
_cell_volume [257.4424]
_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 0.5000 0.0000 0.5000 1
Fe Fe1 2 0.1827 0.2500 0.2491 1
Mo Mo2 2 0.0006 0.7500 0.2619 1
Cl Cl3 2 0.3115 0.7500 0.7251 1
O O4 4 0.2044 0.5403 0.2900 1
O O5 2 0.1545 0.2500 0.9603 1
O O6 2 0.2506 0.2500 0.5643 1
] | 3.048 | 0.0 | 0.552 | 0.0 |
MP | K5C4Br | data_[K10C8Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.9170]
_cell_length_b [9.9170]
_cell_length_c [6.3385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [K5C4Br]
_chemical_formula_sum '[K10 C8 Br2]'
_cell_volume [623.3717]
_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 8 0.1093 0.3142 0.5000 1
K K1 2 0.0000 0.0000 0.0000 1
C C2 8 0.1030 0.3038 0.0000 1
Br Br3 2 0.0000 0.0000 0.5000 1
] | 1.117 | 1.849 | 0.3354 | 0.6317 |
MP | AgRhO2 | data_[Ag2Rh2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1232]
_cell_length_b [3.1232]
_cell_length_c [12.6387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [AgRhO2]
_chemical_formula_sum '[Ag2 Rh2 O4]'
_cell_volume [106.7645]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.3333 0.6667 0.2500 1
Rh Rh1 2 0.0000 0.0000 0.0000 1
O O2 4 0.3333 0.6667 0.0802 1
] | 0.498 | 0.04 | 0.2045 | 0.0456 |
MP | LiInF4 | data_[Li4In4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.8349]
_cell_length_b [11.9857]
_cell_length_c [5.0827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiInF4]
_chemical_formula_sum '[Li4 In4 F16]'
_cell_volume [294.5428]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0553 0.2500 1
In In1 4 0.0000 0.3307 0.2500 1
F F2 8 0.2261 0.1919 0.4180 1
F F3 8 0.2373 0.0580 0.9286 1
] | 4.015 | 0.0 | 0.6187 | 0.0 |
MP | AlH18C3(N3F2)3 | data_[Al8H144C24N72F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [14.0781]
_cell_length_b [14.0781]
_cell_length_c [14.0781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [AlH18C3(N3F2)3]
_chemical_formula_sum '[Al8 H144 C24 N72 F48]'
_cell_volume [2790.1898]
_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 4 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.0000 0.5000 1
H H2 24 0.0062 0.7359 0.3911 1
H H3 24 0.0123 0.6513 0.8389 1
H H4 24 0.0151 0.5989 0.3091 1
H H5 24 0.0312 0.5995 0.1860 1
H H6 24 0.0392 0.6493 0.6626 1
H H7 24 0.0463 0.7397 0.1076 1
C C8 24 0.0293 0.7314 0.2496 1
N N9 24 0.0176 0.7235 0.8323 1
N N10 24 0.0263 0.6364 0.2481 1
N N11 24 0.0460 0.7215 0.6686 1
F F12 24 0.0220 0.6265 0.4724 1
F F13 24 0.0248 0.0297 0.6256 1
] | 5.372 | 0.0 | 0.6912 | 0.0 |
MP | BaSiO3 | data_[Ba1Si1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8369]
_cell_length_b [3.8369]
_cell_length_c [3.8369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BaSiO3]
_chemical_formula_sum '[Ba1 Si1 O3]'
_cell_volume [56.4877]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Si Si1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 0.947 | 0.561 | 0.3051 | 0.3188 |
MP | Fe3H10S2NO14 | data_[Fe9H30S6N3O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.4425]
_cell_length_b [7.4425]
_cell_length_c [17.6927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Fe3H10S2NO14]
_chemical_formula_sum '[Fe9 H30 S6 N3 O42]'
_cell_volume [848.7115]
_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
[
Fe Fe0 9 0.1669 0.3338 0.8325 1
H H1 9 0.0544 0.5272 0.2236 1
H H2 9 0.0746 0.1492 0.0211 1
H H3 9 0.1993 0.3986 0.1144 1
H H4 3 0.0000 0.0000 0.9427 1
S S5 3 0.0000 0.0000 0.3053 1
S S6 3 0.0000 0.0000 0.6940 1
N N7 3 0.0000 0.0000 0.0007 1
O O8 9 0.0759 0.5379 0.8021 1
O O9 9 0.1094 0.2188 0.7227 1
O O10 9 0.2052 0.4105 0.5288 1
O O11 9 0.2189 0.1095 0.2766 1
O O12 3 0.0000 0.0000 0.3885 1
O O13 3 0.0000 0.0000 0.6108 1
] | 1.905 | 0.038 | 0.4445 | 0.0438 |
MP | As4H24C8S7N2 | data_[As16H96C32S28N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0289]
_cell_length_b [17.1603]
_cell_length_c [16.4389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As4H24C8S7N2]
_chemical_formula_sum '[As16 H96 C32 S28 N8]'
_cell_volume [2447.7190]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.0550 0.6919 0.2613 1
As As1 4 0.1921 0.2315 0.4743 1
As As2 4 0.2650 0.2359 0.2137 1
As As3 4 0.4384 0.7487 0.8347 1
H H4 4 0.0127 0.6038 0.9800 1
H H5 4 0.0282 0.1364 0.6342 1
H H6 4 0.0333 0.0339 0.6137 1
H H7 4 0.1055 0.5476 0.4478 1
H H8 4 0.1298 0.6073 0.8067 1
H H9 4 0.1354 0.5570 0.6068 1
H H10 4 0.1556 0.5060 0.8378 1
H H11 4 0.1998 0.6650 0.5498 1
H H12 4 0.2007 0.0364 0.4841 1
H H13 4 0.2062 0.7059 0.9419 1
H H14 4 0.2289 0.0364 0.1213 1
H H15 4 0.2320 0.0350 0.9753 1
H H16 4 0.2476 0.5315 0.0785 1
H H17 4 0.2697 0.6668 0.0573 1
H H18 4 0.2713 0.5550 0.4347 1
H H19 4 0.3210 0.5694 0.8779 1
H H20 4 0.3235 0.5404 0.7060 1
H H21 4 0.3677 0.6659 0.5362 1
H H22 4 0.3831 0.5125 0.0401 1
H H23 4 0.3886 0.6568 0.0049 1
H H24 4 0.3902 0.6634 0.6517 1
H H25 4 0.4547 0.0509 0.8075 1
H H26 4 0.4679 0.0480 0.9204 1
H H27 4 0.4799 0.0367 0.1234 1
C C28 4 0.0222 0.5896 0.9181 1
C C29 4 0.2010 0.5649 0.8616 1
C C30 4 0.2253 0.5287 0.4765 1
C C31 4 0.2457 0.5267 0.6317 1
C C32 4 0.2606 0.5178 0.0177 1
C C33 4 0.2697 0.6586 0.9911 1
C C34 4 0.3187 0.6444 0.5786 1
C C35 4 0.4810 0.5271 0.6210 1
S S36 4 0.0401 0.1987 0.8400 1
S S37 4 0.1035 0.1986 0.0581 1
S S38 4 0.1257 0.6070 0.1937 1
S S39 4 0.1847 0.1377 0.2743 1
S S40 4 0.4106 0.1977 0.0143 1
S S41 4 0.4320 0.1421 0.6514 1
S S42 4 0.4854 0.1708 0.2504 1
N N43 4 0.1900 0.5830 0.9475 1
N N44 4 0.3177 0.5567 0.5764 1
] | 2.428 | 0.072 | 0.4988 | 0.0722 |
MP | Fe10OF19 | data_[Fe10O1F19]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7922]
_cell_length_b [8.1653]
_cell_length_c [10.1337]
_cell_angle_alpha [73.0888]
_cell_angle_beta [89.4780]
_cell_angle_gamma [89.6807]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe10OF19]
_chemical_formula_sum '[Fe10 O1 F19]'
_cell_volume [379.3646]
_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
[
Fe Fe0 1 0.0147 0.8050 0.5925 1
Fe Fe1 1 0.0147 0.1906 0.3995 1
Fe Fe2 1 0.4773 0.9052 0.3109 1
Fe Fe3 1 0.4986 0.0994 0.6994 1
Fe Fe4 1 0.4994 0.3005 0.0995 1
Fe Fe5 1 0.5014 0.7002 0.8988 1
Fe Fe6 1 0.5027 0.4986 0.4999 1
Fe Fe7 1 0.9945 0.6016 0.2009 1
Fe Fe8 1 0.9956 0.9982 0.0013 1
Fe Fe9 1 0.9996 0.4012 0.7992 1
O O10 1 0.2062 0.9585 0.4169 1
F F11 1 0.1976 0.7597 0.0218 1
F F12 1 0.1992 0.1596 0.8222 1
F F13 1 0.1997 0.3624 0.2185 1
F F14 1 0.2008 0.5592 0.6191 1
F F15 1 0.3000 0.8594 0.7234 1
F F16 1 0.3001 0.4596 0.9205 1
F F17 1 0.3005 0.2634 0.5210 1
F F18 1 0.3080 0.0509 0.1241 1
F F19 1 0.3083 0.6689 0.3150 1
F F20 1 0.6953 0.1310 0.2791 1
F F21 1 0.6955 0.7451 0.4719 1
F F22 1 0.6992 0.9399 0.8810 1
F F23 1 0.6992 0.5399 0.0799 1
F F24 1 0.6995 0.3402 0.6806 1
F F25 1 0.7861 0.8425 0.1854 1
F F26 1 0.7989 0.0404 0.5805 1
F F27 1 0.8017 0.2390 0.9811 1
F F28 1 0.8027 0.6421 0.7767 1
F F29 1 0.8030 0.4376 0.3794 1
] | 1.966 | 0.03 | 0.4514 | 0.0364 |
MP | LiCuS | data_[Li8Cu8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [10.1669]
_cell_length_b [10.1669]
_cell_length_c [4.7645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [LiCuS]
_chemical_formula_sum '[Li8 Cu8 S8]'
_cell_volume [492.4870]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.3441 0.5000 1
Cu Cu1 8 0.1452 0.8548 0.0000 1
S S2 8 0.0000 0.2979 0.0000 1
] | 2.121 | 0.049 | 0.4682 | 0.0535 |
MP | Er3Al3Cr2O12 | data_[Er24Al24Cr16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.2340]
_cell_length_b [12.2340]
_cell_length_c [12.2340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Er3Al3Cr2O12]
_chemical_formula_sum '[Er24 Al24 Cr16 O96]'
_cell_volume [1831.0756]
_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
[
Er Er0 24 0.0000 0.2500 0.1250 1
Al Al1 24 0.0000 0.2500 0.3750 1
Cr Cr2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0298 0.0548 0.6538 1
] | 3.539 | 0.0 | 0.5879 | 0.0 |
MP | IF5 | data_[I20F100]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.5704]
_cell_length_b [7.1175]
_cell_length_c [18.7831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [IF5]
_chemical_formula_sum '[I20 F100]'
_cell_volume [2077.9910]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
I I0 8 0.1062 0.3065 0.0534 1
I I1 8 0.2143 0.3118 0.3460 1
I I2 4 0.0000 0.2531 0.7500 1
F F3 8 0.0026 0.2967 0.9922 1
F F4 8 0.0415 0.4155 0.1276 1
F F5 8 0.0611 0.0850 0.0879 1
F F6 8 0.0678 0.2171 0.8374 1
F F7 8 0.1029 0.2143 0.6987 1
F F8 8 0.1197 0.4017 0.2842 1
F F9 8 0.1315 0.1507 0.3773 1
F F10 8 0.1606 0.1358 0.9910 1
F F11 8 0.1745 0.4665 0.4218 1
F F12 8 0.1968 0.2498 0.1250 1
F F13 8 0.2129 0.3215 0.5840 1
F F14 8 0.2292 0.1117 0.2787 1
F F15 4 0.0000 0.0078 0.2500 1
] | 4.692 | 0.0 | 0.6572 | 0.0 |
MP | SnSe | data_[Sn4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0654]
_cell_length_b [6.0654]
_cell_length_c [6.0654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SnSe]
_chemical_formula_sum '[Sn4 Se4]'
_cell_volume [223.1383]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.0000 0.0000 0.5000 1
] | 0.119 | 0.041 | 0.0735 | 0.0465 |
MP | FePO4 | data_[Fe4P4O16]
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 [Pna2_1]
_cell_length_a [10.4970]
_cell_length_b [5.2480]
_cell_length_c [7.2966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [FePO4]
_chemical_formula_sum '[Fe4 P4 O16]'
_cell_volume [401.9548]
_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 0.1512 0.6902 0.7876 1
P P1 4 0.0965 0.1886 0.5384 1
O O2 4 0.0438 0.7563 0.9889 1
O O3 4 0.1120 0.9038 0.5883 1
O O4 4 0.1351 0.3506 0.7063 1
O O5 4 0.1810 0.2507 0.3703 1
] | 0.367 | 0.02 | 0.1665 | 0.0264 |
MP | InBiSe3 | data_[In3Bi3Se9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.1206]
_cell_length_b [4.1206]
_cell_length_c [29.9316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [InBiSe3]
_chemical_formula_sum '[In3 Bi3 Se9]'
_cell_volume [440.1247]
_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
[
In In0 3 0.0000 0.0000 0.3983 1
Bi Bi1 3 0.0000 0.0000 0.6043 1
Se Se2 3 0.0000 0.0000 0.0043 1
Se Se3 3 0.0000 0.0000 0.2178 1
Se Se4 3 0.0000 0.0000 0.7752 1
] | 0.823 | 0.025 | 0.2807 | 0.0315 |
MP | Ba4LiNb3O12 | data_[Ba16Li4Nb12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [19.3571]
_cell_length_b [5.8821]
_cell_length_c [10.2127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba4LiNb3O12]
_chemical_formula_sum '[Ba16 Li4 Nb12 O48]'
_cell_volume [1162.8282]
_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 0.0017 0.7500 0.7477 1
Ba Ba1 4 0.1332 0.7500 0.4280 1
Ba Ba2 4 0.1389 0.2500 0.9065 1
Ba Ba3 4 0.2486 0.2500 0.5844 1
Li Li4 4 0.1668 0.7500 0.7493 1
Nb Nb5 4 0.0630 0.2500 0.5866 1
Nb Nb6 4 0.0642 0.7500 0.0807 1
Nb Nb7 4 0.1902 0.2500 0.2515 1
O O8 8 0.1191 0.5041 0.1661 1
O O9 8 0.1207 0.0117 0.6606 1
O O10 8 0.2420 0.0103 0.3292 1
O O11 4 0.0000 0.0000 0.0000 1
O O12 4 0.0000 0.0000 0.5000 1
O O13 4 0.0005 0.2500 0.7475 1
O O14 4 0.1195 0.2500 0.4155 1
O O15 4 0.1207 0.7500 0.9269 1
O O16 4 0.2409 0.2500 0.0905 1
] | 2.553 | 0.001 | 0.5104 | 0.0024 |
MP | Na2Nb2W2O13 | data_[Na4Nb4W4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.4527]
_cell_length_b [7.4695]
_cell_length_c [10.4657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Na2Nb2W2O13]
_chemical_formula_sum '[Na4 Nb4 W4 O26]'
_cell_volume [582.6002]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.2538 0.3739 1
Nb Nb1 4 0.2477 0.0000 0.6251 1
W W2 4 0.0000 0.2497 0.8738 1
O O3 8 0.1837 0.3130 0.9935 1
O O4 8 0.1858 0.1878 0.7512 1
O O5 2 0.0000 0.0000 0.5515 1
O O6 2 0.0000 0.0000 0.9282 1
O O7 2 0.0000 0.5000 0.1907 1
O O8 2 0.0000 0.5000 0.5434 1
O O9 2 0.0000 0.5000 0.8115 1
] | 0.208 | 0.123 | 0.1113 | 0.1087 |
MP | H6PbCI3N | data_[H24Pb4C4I12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
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 [P1]
_cell_length_a [9.1366]
_cell_length_b [9.1509]
_cell_length_c [13.0060]
_cell_angle_alpha [90.0475]
_cell_angle_beta [90.0673]
_cell_angle_gamma [90.1347]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H6PbCI3N]
_chemical_formula_sum '[H24 Pb4 C4 I12 N4]'
_cell_volume [1087.4095]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 1 0.0320 0.4004 0.8804 1
H H1 1 0.0558 0.5984 0.2094 1
H H2 1 0.0650 0.4013 0.2119 1
H H3 1 0.0709 0.5795 0.8834 1
H H4 1 0.1041 0.5103 0.3825 1
H H5 1 0.1151 0.4706 0.7119 1
H H6 1 0.3970 0.0160 0.3809 1
H H7 1 0.3995 0.0286 0.8810 1
H H8 1 0.4216 0.9249 0.7085 1
H H9 1 0.4260 0.9212 0.2084 1
H H10 1 0.4716 0.1112 0.2113 1
H H11 1 0.4811 0.1106 0.7100 1
H H12 1 0.5322 0.9001 0.8828 1
H H13 1 0.5342 0.9001 0.3811 1
H H14 1 0.5700 0.0795 0.3847 1
H H15 1 0.5743 0.0763 0.8824 1
H H16 1 0.6137 0.9647 0.7126 1
H H17 1 0.6146 0.9761 0.2119 1
H H18 1 0.8917 0.4907 0.2081 1
H H19 1 0.8969 0.5192 0.8792 1
H H20 1 0.9256 0.4210 0.7078 1
H H21 1 0.9360 0.5847 0.3808 1
H H22 1 0.9573 0.4039 0.3804 1
H H23 1 0.9759 0.6100 0.7094 1
Pb Pb24 1 0.0026 0.9996 0.5012 1
Pb Pb25 1 0.4978 0.4997 0.5013 1
Pb Pb26 1 0.5004 0.4989 0.0012 1
Pb Pb27 1 0.9987 0.0002 0.0014 1
C C28 1 0.0039 0.4980 0.2369 1
C C29 1 0.0049 0.5011 0.7367 1
C C30 1 0.5039 0.0025 0.2377 1
C C31 1 0.5049 0.0002 0.7376 1
I I32 1 0.0001 0.0002 0.7503 1
I I33 1 0.0003 0.0001 0.2503 1
I I34 1 0.2218 0.7226 0.0067 1
I I35 1 0.2219 0.2785 0.5064 1
I I36 1 0.2759 0.2206 0.0060 1
I I37 1 0.2778 0.7777 0.5068 1
I I38 1 0.4997 0.5002 0.2503 1
I I39 1 0.5006 0.5001 0.7503 1
I I40 1 0.7202 0.7760 0.0064 1
I I41 1 0.7235 0.2234 0.5062 1
I I42 1 0.7763 0.2769 0.0057 1
I I43 1 0.7777 0.7228 0.5058 1
N N44 1 0.0004 0.4995 0.3513 1
N N45 1 0.0009 0.5002 0.8511 1
N N46 1 0.5010 0.9995 0.3521 1
N N47 1 0.5018 0.0007 0.8520 1
] | 2.144 | 0.054 | 0.4706 | 0.0577 |
MP | Cu2SnSe3 | data_[Cu32Sn16Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.0680]
_cell_length_b [12.2439]
_cell_length_c [26.8293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cu2SnSe3]
_chemical_formula_sum '[Cu32 Sn16 Se48]'
_cell_volume [2313.3296]
_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
[
Cu Cu0 4 0.1174 0.4101 0.1104 1
Cu Cu1 4 0.1191 0.2457 0.6098 1
Cu Cu2 4 0.2289 0.2541 0.9853 1
Cu Cu3 4 0.2312 0.0862 0.4855 1
Cu Cu4 4 0.3561 0.4185 0.8600 1
Cu Cu5 4 0.3715 0.2549 0.3605 1
Cu Cu6 4 0.4906 0.4092 0.2355 1
Cu Cu7 4 0.4984 0.0819 0.2353 1
Sn Sn8 4 0.1315 0.0833 0.1063 1
Sn Sn9 4 0.2516 0.4180 0.4808 1
Sn Sn10 4 0.3567 0.0737 0.8563 1
Sn Sn11 4 0.4838 0.7577 0.2308 1
Se Se12 4 0.0294 0.4010 0.8257 1
Se Se13 4 0.0324 0.2409 0.3313 1
Se Se14 4 0.1237 0.2523 0.7001 1
Se Se15 4 0.1590 0.0716 0.2068 1
Se Se16 4 0.1619 0.4288 0.2009 1
Se Se17 4 0.2532 0.4177 0.5814 1
Se Se18 4 0.2876 0.0945 0.5757 1
Se Se19 4 0.2884 0.2611 0.0755 1
Se Se20 4 0.3728 0.0835 0.9568 1
Se Se21 4 0.4017 0.2376 0.4508 1
Se Se22 4 0.4039 0.4027 0.9504 1
Se Se23 4 0.4969 0.4198 0.3257 1
] | 0.086 | 0.013 | 0.0574 | 0.0188 |
MP | LiVFeP2(O4F)2 | data_[Li1V1Fe1P2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1571]
_cell_length_b [5.3544]
_cell_length_c [7.3853]
_cell_angle_alpha [109.5819]
_cell_angle_beta [105.7862]
_cell_angle_gamma [97.3679]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVFeP2(O4F)2]
_chemical_formula_sum '[Li1 V1 Fe1 P2 O8 F2]'
_cell_volume [179.3958]
_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 0.9240 0.5658 0.1748 1
V V1 1 0.9980 0.9981 0.9952 1
Fe Fe2 1 0.5068 0.5004 0.5051 1
P P3 1 0.4340 0.1170 0.7582 1
P P4 1 0.5615 0.8855 0.2419 1
O O5 1 0.2425 0.7967 0.1257 1
O O6 1 0.2626 0.1303 0.9084 1
O O7 1 0.3569 0.8241 0.6018 1
O O8 1 0.3626 0.3237 0.6648 1
O O9 1 0.6508 0.6787 0.3355 1
O O10 1 0.6520 0.1832 0.3911 1
O O11 1 0.7246 0.8510 0.0852 1
O O12 1 0.7442 0.2106 0.9020 1
F F13 1 0.1373 0.3241 0.2568 1
F F14 1 0.8605 0.6841 0.7421 1
] | 1.735 | 0.029 | 0.4242 | 0.0354 |
MP | CaTiF5 | data_[Ca4Ti4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.1747]
_cell_length_b [6.6855]
_cell_length_c [7.7659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaTiF5]
_chemical_formula_sum '[Ca4 Ti4 F20]'
_cell_volume [432.2332]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.4592 0.7500 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
F F2 8 0.0110 0.3008 0.4691 1
F F3 8 0.2284 0.0202 0.1182 1
F F4 4 0.0000 0.0955 0.7500 1
] | 0.229 | 0.012 | 0.1194 | 0.0176 |
MP | SnP7Au3 | data_[Sn2P14Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3909]
_cell_length_b [11.1463]
_cell_length_c [6.5205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SnP7Au3]
_chemical_formula_sum '[Sn2 P14 Au6]'
_cell_volume [439.6348]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.3113 0.7500 0.0404 1
P P1 4 0.1644 0.0787 0.8352 1
P P2 4 0.2002 0.5884 0.2895 1
P P3 4 0.2798 0.0916 0.1951 1
P P4 2 0.2613 0.2500 0.7168 1
Au Au5 4 0.3155 0.5979 0.6869 1
Au Au6 2 0.0733 0.2500 0.3189 1
] | 0.026 | 0.0 | 0.0225 | 0.0 |
MP | Li7FeP4O14F | data_[Li28Fe4P16O56F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.8531]
_cell_length_b [8.0798]
_cell_length_c [14.6224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li7FeP4O14F]
_chemical_formula_sum '[Li28 Fe4 P16 O56 F4]'
_cell_volume [1154.2086]
_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 0.0287 0.0758 0.5067 1
Li Li1 4 0.0960 0.2690 0.1656 1
Li Li2 4 0.1932 0.2049 0.6778 1
Li Li3 4 0.2182 0.0882 0.3412 1
Li Li4 4 0.2553 0.2191 0.0129 1
Li Li5 4 0.3512 0.2302 0.5254 1
Li Li6 4 0.4012 0.0731 0.1787 1
Fe Fe7 4 0.2222 0.4993 0.3435 1
P P8 4 0.0158 0.1766 0.8434 1
P P9 4 0.0750 0.4533 0.5175 1
P P10 4 0.3867 0.4745 0.1694 1
P P11 4 0.4342 0.1830 0.8445 1
O O12 4 0.0008 0.4583 0.0892 1
O O13 4 0.0019 0.0378 0.7613 1
O O14 4 0.0656 0.3267 0.7925 1
O O15 4 0.0783 0.2963 0.3158 1
O O16 4 0.1191 0.0905 0.9166 1
O O17 4 0.1379 0.2810 0.5400 1
O O18 4 0.1792 0.4374 0.9777 1
O O19 4 0.2487 0.4547 0.2055 1
O O20 4 0.3319 0.0922 0.7740 1
O O21 4 0.3759 0.2919 0.3789 1
O O22 4 0.3829 0.3422 0.8849 1
O O23 4 0.4126 0.3530 0.6332 1
O O24 4 0.4160 0.3345 0.1049 1
O O25 4 0.4456 0.0625 0.9348 1
F F26 4 0.2085 0.0837 0.1165 1
] | 4.334 | 0.064 | 0.6375 | 0.0659 |
MP | Y3Al3Cr2O12 | data_[Y24Al24Cr16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.2834]
_cell_length_b [12.2834]
_cell_length_c [12.2834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Y3Al3Cr2O12]
_chemical_formula_sum '[Y24 Al24 Cr16 O96]'
_cell_volume [1853.3393]
_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
[
Y Y0 24 0.0000 0.2500 0.1250 1
Al Al1 24 0.0000 0.2500 0.3750 1
Cr Cr2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0309 0.0545 0.6533 1
] | 3.507 | 0.0 | 0.5857 | 0.0 |
MP | ZnP2 | data_[Zn8P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [5.1016]
_cell_length_b [5.1016]
_cell_length_c [18.6280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [ZnP2]
_chemical_formula_sum '[Zn8 P16]'
_cell_volume [484.8215]
_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
[
Zn Zn0 8 0.1360 0.6541 0.0507 1
P P1 8 0.0095 0.9812 0.8759 1
P P2 8 0.1816 0.3018 0.8095 1
] | 1.462 | 0.0 | 0.3884 | 0.0 |
MP | Nd3S2Br5 | data_[Nd12S8Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2565]
_cell_length_b [22.7873]
_cell_length_c [6.9273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd3S2Br5]
_chemical_formula_sum '[Nd12 S8 Br20]'
_cell_volume [1145.4652]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.1198 0.6037 0.5550 1
Nd Nd1 4 0.0472 0.7500 0.9432 1
S S2 8 0.1662 0.1745 0.3018 1
Br Br3 8 0.0211 0.1199 0.8486 1
Br Br4 8 0.1781 0.0211 0.3334 1
Br Br5 4 0.1704 0.7500 0.3646 1
] | 2.85 | 0.02 | 0.5361 | 0.0264 |
MP | K3AuSe2 | data_[K18Au6Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.0582]
_cell_length_b [9.0582]
_cell_length_c [18.3744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [K3AuSe2]
_chemical_formula_sum '[K18 Au6 Se12]'
_cell_volume [1305.6408]
_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 18 0.0000 0.2910 0.2500 1
Au Au1 6 0.0000 0.0000 0.0000 1
Se Se2 12 0.0000 0.0000 0.1339 1
] | 2.052 | 0.0 | 0.4608 | 0.0 |
MP | Y4MnS7 | data_[Y8Mn2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.5700]
_cell_length_b [3.8178]
_cell_length_c [11.4840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0303]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Y4MnS7]
_chemical_formula_sum '[Y8 Mn2 S14]'
_cell_volume [532.2668]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0007 0.0000 0.0064 1
Y Y1 2 0.1931 0.5000 0.8011 1
Y Y2 2 0.3074 0.0000 0.2050 1
Y Y3 2 0.3862 0.5000 0.5663 1
Mn Mn4 2 0.1150 0.0000 0.4215 1
S S5 2 0.0066 0.5000 0.4964 1
S S6 2 0.0370 0.0000 0.7848 1
S S7 2 0.1618 0.5000 0.0514 1
S S8 2 0.2306 0.5000 0.3526 1
S S9 2 0.2556 0.0000 0.6391 1
S S10 2 0.3402 0.0000 0.9488 1
S S11 2 0.4658 0.5000 0.2264 1
] | 0.473 | 0.02 | 0.1977 | 0.0264 |
MP | KrF2 | data_[Kr2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Kr 3.0000 2.02 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.7316]
_cell_length_b [4.7316]
_cell_length_c [6.0367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [KrF2]
_chemical_formula_sum '[Kr2 F4]'
_cell_volume [135.1502]
_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
[
Kr Kr0 2 0.0000 0.0000 0.0000 1
F F1 4 0.2106 0.7894 0.5000 1
] | 2.73 | 0.01 | 0.526 | 0.0152 |
MP | Li2InBi | data_[Li4In2Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.4291]
_cell_length_b [11.6461]
_cell_length_c [16.4984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2InBi]
_chemical_formula_sum '[Li4 In2 Bi2]'
_cell_volume [2196.0205]
_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 0.2423 0.5000 0.5000 1
In In1 2 0.0000 0.0000 0.0000 1
Bi Bi2 2 0.0000 0.5000 0.5000 1
] | 0.001 | 1.297 | 0.0017 | 0.5254 |
MP | MnHO2 | data_[Mn8H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.0763]
_cell_length_b [6.1019]
_cell_length_c [9.0017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [MnHO2]
_chemical_formula_sum '[Mn8 H8 O16]'
_cell_volume [333.7533]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.0002 0.9706 0.7503 1
H H1 8 0.0445 0.3294 0.0109 1
O O2 8 0.0290 0.4772 0.9703 1
O O3 8 0.0292 0.9460 0.9712 1
] | 1.425 | 0.052 | 0.3831 | 0.056 |
MP | H32RuC8N4Cl7 | data_[H64Ru2C16N8Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
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_12_12]
_cell_length_a [10.2695]
_cell_length_b [12.9318]
_cell_length_c [8.8499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H32RuC8N4Cl7]
_chemical_formula_sum '[H64 Ru2 C16 N8 Cl14]'
_cell_volume [1175.2961]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0172 0.3392 0.1784 1
H H1 4 0.0300 0.3409 0.8989 1
H H2 4 0.0734 0.8935 0.3910 1
H H3 4 0.0866 0.5546 0.8901 1
H H4 4 0.0983 0.5559 0.1753 1
H H5 4 0.1169 0.6728 0.7920 1
H H6 4 0.1368 0.7604 0.0252 1
H H7 4 0.1394 0.6735 0.2678 1
H H8 4 0.1527 0.0165 0.4012 1
H H9 4 0.1626 0.7480 0.5474 1
H H10 4 0.1766 0.4405 0.4524 1
H H11 4 0.1776 0.9264 0.6361 1
H H12 4 0.1799 0.2652 0.5374 1
H H13 4 0.1981 0.2722 0.3359 1
H H14 4 0.2302 0.9116 0.3058 1
H H15 4 0.2393 0.6601 0.0196 1
Ru Ru16 2 0.0000 0.0000 0.9196 1
C C17 4 0.0733 0.6385 0.8927 1
C C18 4 0.0859 0.6399 0.1730 1
C C19 4 0.1674 0.9328 0.4009 1
C C20 4 0.2442 0.2889 0.4448 1
N N21 4 0.1408 0.6798 0.0287 1
N N22 4 0.2321 0.9020 0.5441 1
Cl Cl23 4 0.0740 0.1143 0.7249 1
Cl Cl24 4 0.0754 0.1199 0.1058 1
Cl Cl25 4 0.2098 0.9157 0.9248 1
Cl Cl26 2 0.0000 0.5000 0.5116 1
] | 0.144 | 0.074 | 0.0848 | 0.0737 |
MP | KFeAs2O7 | data_[K4Fe4As8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8303]
_cell_length_b [8.5827]
_cell_length_c [10.3090]
_cell_angle_alpha [89.8074]
_cell_angle_beta [89.6014]
_cell_angle_gamma [73.3607]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KFeAs2O7]
_chemical_formula_sum '[K4 Fe4 As8 O28]'
_cell_volume [663.7975]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.1640 0.4604 0.6762 1
K K1 2 0.1758 0.9386 0.8253 1
Fe Fe2 2 0.2341 0.7355 0.4046 1
Fe Fe3 2 0.2352 0.2297 0.0991 1
As As4 2 0.1245 0.6647 0.1029 1
As As5 2 0.1524 0.1511 0.4204 1
As As6 2 0.4415 0.3203 0.3549 1
As As7 2 0.4460 0.7970 0.1303 1
O O8 2 0.0021 0.7106 0.4896 1
O O9 2 0.0088 0.2169 0.0115 1
O O10 2 0.0803 0.7782 0.2424 1
O O11 2 0.1018 0.1921 0.2611 1
O O12 2 0.1080 0.4738 0.1211 1
O O13 2 0.1843 0.9581 0.4717 1
O O14 2 0.2816 0.4997 0.3742 1
O O15 2 0.3266 0.9820 0.0735 1
O O16 2 0.3375 0.2620 0.9220 1
O O17 2 0.3465 0.6560 0.0513 1
O O18 2 0.3542 0.6811 0.5909 1
O O19 2 0.3630 0.1851 0.4574 1
O O20 2 0.4461 0.7571 0.2931 1
O O21 2 0.4536 0.2414 0.2013 1
] | 2.699 | 0.0 | 0.5233 | 0.0 |
MP | Ca3Mg(SiO4)2 | data_[Ca12Mg4Si8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4681]
_cell_length_b [5.3513]
_cell_length_c [13.3948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3569]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca3Mg(SiO4)2]
_chemical_formula_sum '[Ca12 Mg4 Si8 O32]'
_cell_volume [678.0987]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0757 0.2317 0.9193 1
Ca Ca1 4 0.2230 0.6766 0.7565 1
Ca Ca2 4 0.4231 0.2409 0.5977 1
Mg Mg3 4 0.2536 0.7426 0.0043 1
Si Si4 4 0.0940 0.2270 0.6414 1
Si Si5 4 0.3980 0.2282 0.8676 1
O O6 4 0.0585 0.7029 0.9235 1
O O7 4 0.0697 0.1858 0.2553 1
O O8 4 0.1760 0.0436 0.0830 1
O O9 4 0.1858 0.5294 0.1278 1
O O10 4 0.3037 0.0846 0.4375 1
O O11 4 0.3232 0.5510 0.3742 1
O O12 4 0.4029 0.1385 0.2586 1
O O13 4 0.4466 0.7107 0.5731 1
] | 4.894 | 0.038 | 0.6678 | 0.0438 |
MP | Eu2Ge2O7 | data_[Eu8Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [7.0380]
_cell_length_b [7.0380]
_cell_length_c [12.7263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Eu2Ge2O7]
_chemical_formula_sum '[Eu8 Ge8 O28]'
_cell_volume [630.3679]
_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
[
Eu Eu0 8 0.1175 0.6499 0.6352 1
Ge Ge1 8 0.0955 0.8435 0.1221 1
O O2 8 0.0241 0.9226 0.8734 1
O O3 8 0.0601 0.3393 0.5734 1
O O4 8 0.1433 0.6954 0.4536 1
O O5 4 0.1969 0.8031 0.2500 1
] | 0.493 | 0.811 | 0.2031 | 0.4013 |
MP | Y4Ti2Nb2O15 | data_[Y8Ti4Nb4O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.2351]
_cell_length_b [7.3452]
_cell_length_c [10.3146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Y4Ti2Nb2O15]
_chemical_formula_sum '[Y8 Ti4 Nb4 O30]'
_cell_volume [548.1478]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.2437 0.4992 1
Y Y1 4 0.2474 0.0000 0.2543 1
Ti Ti2 4 0.2384 0.0000 0.7583 1
Nb Nb3 4 0.0000 0.2364 0.9947 1
O O4 8 0.1997 0.3017 0.1230 1
O O5 8 0.2310 0.2306 0.8713 1
O O6 2 0.0000 0.0000 0.1104 1
O O7 2 0.0000 0.0000 0.3770 1
O O8 2 0.0000 0.0000 0.6487 1
O O9 2 0.0000 0.0000 0.8798 1
O O10 2 0.0000 0.5000 0.3213 1
O O11 2 0.0000 0.5000 0.6242 1
O O12 2 0.0000 0.5000 0.9232 1
] | 2.446 | 0.069 | 0.5005 | 0.0698 |
MP | CsRe(Cl2O)2 | data_[Cs4Re4Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8610]
_cell_length_b [10.8245]
_cell_length_c [12.2779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8907]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsRe(Cl2O)2]
_chemical_formula_sum '[Cs4 Re4 Cl16 O8]'
_cell_volume [911.7230]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1864 0.1127 0.6491 1
Re Re1 4 0.3204 0.6916 0.5525 1
Cl Cl2 4 0.0095 0.7145 0.1176 1
Cl Cl3 4 0.1261 0.6071 0.4151 1
Cl Cl4 4 0.3132 0.6165 0.9380 1
Cl Cl5 4 0.4698 0.6810 0.1836 1
O O6 4 0.2848 0.5722 0.6430 1
O O7 4 0.4618 0.1553 0.0082 1
] | 1.497 | 0.0 | 0.3932 | 0.0 |
MP | LiMn(CO3)2 | data_[Li4Mn4C8O24]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3203]
_cell_length_b [9.7931]
_cell_length_c [9.0013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMn(CO3)2]
_chemical_formula_sum '[Li4 Mn4 C8 O24]'
_cell_volume [558.8704]
_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 0.3334 0.5977 0.8422 1
Mn Mn1 4 0.4781 0.1362 0.9326 1
C C2 4 0.0982 0.5137 0.3590 1
C C3 4 0.4775 0.6081 0.2279 1
O O4 4 0.0981 0.0232 0.2139 1
O O5 4 0.1832 0.1016 0.8462 1
O O6 4 0.2163 0.6179 0.4465 1
O O7 4 0.4696 0.0236 0.7439 1
O O8 4 0.4758 0.6527 0.0932 1
O O9 4 0.4888 0.6939 0.3417 1
] | 0.82 | 0.061 | 0.2801 | 0.0635 |
MP | LiMn2PO6 | data_[Li4Mn8P4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8412]
_cell_length_b [5.1825]
_cell_length_c [7.7777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMn2PO6]
_chemical_formula_sum '[Li4 Mn8 P4 O24]'
_cell_volume [477.2967]
_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 0.0605 0.2500 0.0160 1
Mn Mn1 4 0.0752 0.7500 0.2898 1
Mn Mn2 4 0.0900 0.7500 0.6875 1
P P3 4 0.2047 0.2500 0.4704 1
O O4 8 0.0152 0.0006 0.8203 1
O O5 8 0.1241 0.0037 0.4863 1
O O6 4 0.2101 0.7500 0.1150 1
O O7 4 0.2500 0.7500 0.7876 1
] | 0.642 | 0.105 | 0.2409 | 0.0964 |
MP | Tl3PbBr5 | data_[Tl12Pb4Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [8.9979]
_cell_length_b [8.9979]
_cell_length_c [15.6735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [Tl3PbBr5]
_chemical_formula_sum '[Tl12 Pb4 Br20]'
_cell_volume [1268.9493]
_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
[
Tl Tl0 4 0.0072 0.1879 0.3038 1
Tl Tl1 4 0.1179 0.3176 0.8775 1
Tl Tl2 4 0.1743 0.3625 0.5675 1
Pb Pb3 4 0.3044 0.4847 0.1445 1
Br Br4 4 0.0192 0.3292 0.1008 1
Br Br5 4 0.0250 0.8283 0.2065 1
Br Br6 4 0.1772 0.6468 0.9753 1
Br Br7 4 0.2028 0.4944 0.3544 1
Br Br8 4 0.3606 0.5175 0.7567 1
] | 3.022 | 0.015 | 0.55 | 0.021 |
MP | Nd5Te7MoCl3O23 | data_[Nd20Te28Mo4Cl12O92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.7310]
_cell_length_b [18.4900]
_cell_length_c [18.4914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0406]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Nd5Te7MoCl3O23]
_chemical_formula_sum '[Nd20 Te28 Mo4 Cl12 O92]'
_cell_volume [2623.3400]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0598 0.7583 0.7383 1
Nd Nd1 4 0.0608 0.2407 0.7382 1
Nd Nd2 4 0.1316 0.3894 0.1370 1
Nd Nd3 4 0.1317 0.6107 0.1373 1
Nd Nd4 2 0.0000 0.2405 0.5000 1
Nd Nd5 2 0.0000 0.7572 0.5000 1
Te Te6 4 0.0036 0.0000 0.7624 1
Te Te7 4 0.1287 0.8300 0.1100 1
Te Te8 4 0.1288 0.1701 0.1100 1
Te Te9 4 0.2155 0.3783 0.6152 1
Te Te10 4 0.2169 0.6215 0.6146 1
Te Te11 4 0.2410 0.3936 0.3574 1
Te Te12 4 0.2431 0.6061 0.3586 1
Mo Mo13 4 0.2350 0.5000 0.9766 1
Cl Cl14 4 0.0624 0.4996 0.7142 1
Cl Cl15 2 0.0000 0.0302 0.5000 1
Cl Cl16 2 0.0000 0.3033 0.0000 1
Cl Cl17 2 0.0000 0.4996 0.5000 1
Cl Cl18 2 0.0000 0.6967 0.0000 1
O O19 4 0.0150 0.5000 0.9224 1
O O20 4 0.0191 0.6640 0.3909 1
O O21 4 0.0196 0.3361 0.3907 1
O O22 4 0.0355 0.0736 0.6918 1
O O23 4 0.0360 0.9266 0.6914 1
O O24 4 0.0435 0.1396 0.8300 1
O O25 4 0.0436 0.8604 0.8299 1
O O26 4 0.1099 0.8155 0.6128 1
O O27 4 0.1104 0.1857 0.6137 1
O O28 4 0.1132 0.0000 0.0873 1
O O29 4 0.1537 0.7407 0.1631 1
O O30 4 0.1539 0.2594 0.1632 1
O O31 4 0.1582 0.3629 0.8404 1
O O32 4 0.1582 0.6371 0.8403 1
O O33 4 0.1701 0.3466 0.2663 1
O O34 4 0.1708 0.6534 0.2665 1
O O35 4 0.2142 0.1886 0.3087 1
O O36 4 0.2142 0.8114 0.3084 1
O O37 4 0.2263 0.0804 0.9696 1
O O38 4 0.2263 0.9196 0.9696 1
O O39 4 0.2351 0.9999 0.8109 1
O O40 4 0.2456 0.8201 0.4657 1
O O41 4 0.2473 0.1813 0.4654 1
] | 2.633 | 0.0 | 0.5176 | 0.0 |
MP | Mn2F7 | data_[Mn8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.3695]
_cell_length_b [5.2100]
_cell_length_c [13.0685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Mn2F7]
_chemical_formula_sum '[Mn8 F28]'
_cell_volume [496.5800]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0256 0.2662 0.1090 1
Mn Mn1 2 0.0787 0.7636 0.3205 1
Mn Mn2 2 0.4210 0.2700 0.6798 1
Mn Mn3 2 0.4744 0.7563 0.8901 1
F F4 2 0.0035 0.4429 0.8037 1
F F5 2 0.0538 0.5790 0.0104 1
F F6 2 0.0543 0.0401 0.3926 1
F F7 2 0.1093 0.4635 0.2284 1
F F8 2 0.1561 0.5686 0.4266 1
F F9 2 0.1704 0.1581 0.6788 1
F F10 2 0.2228 0.8652 0.8829 1
F F11 2 0.2730 0.1562 0.0992 1
F F12 2 0.3248 0.8676 0.3033 1
F F13 2 0.3549 0.5617 0.6193 1
F F14 2 0.4078 0.4499 0.8140 1
F F15 2 0.4347 0.0995 0.5664 1
F F16 2 0.4585 0.5380 0.0256 1
F F17 2 0.4916 0.9745 0.7609 1
] | 0.653 | 0.015 | 0.2435 | 0.021 |
MP | SiO2 | data_[Si48O96]
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 [Ia-3]
_cell_length_a [12.0896]
_cell_length_b [12.0896]
_cell_length_c [12.0896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si48 O96]'
_cell_volume [1766.9917]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 48 0.0049 0.1235 0.3052 1
O O1 48 0.1118 0.8877 0.6276 1
O O2 24 0.0000 0.2500 0.0221 1
O O3 24 0.0000 0.2500 0.2500 1
] | 4.444 | 0.256 | 0.6437 | 0.1866 |
MP | H3ClO5 | data_[H12Cl4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pm]
_cell_length_a [6.9508]
_cell_length_b [5.8568]
_cell_length_c [9.2953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7694]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [H3ClO5]
_chemical_formula_sum '[H12 Cl4 O20]'
_cell_volume [378.2274]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.9087 0.1372 0.8544 1
H H1 1 0.1081 0.5000 0.2639 1
H H2 1 0.1134 0.5000 0.0841 1
H H3 1 0.1678 0.5000 0.6831 1
H H4 1 0.3342 0.5000 0.1786 1
H H5 1 0.3802 0.5000 0.5866 1
H H6 1 0.3993 0.5000 0.7672 1
H H7 1 0.6050 0.0000 0.2282 1
H H8 1 0.6096 0.0000 0.4072 1
H H9 1 0.7366 0.0000 0.7579 1
H H10 1 0.8359 0.0000 0.3204 1
Cl Cl11 1 0.1837 0.0000 0.4283 1
Cl Cl12 1 0.2967 0.0000 0.9252 1
Cl Cl13 1 0.6813 0.5000 0.0646 1
Cl Cl14 1 0.8136 0.5000 0.5776 1
O O15 2 0.1714 0.2039 0.9159 1
O O16 2 0.3036 0.2022 0.4123 1
O O17 2 0.6941 0.2974 0.5915 1
O O18 2 0.8014 0.2982 0.0797 1
O O19 1 0.0370 0.0000 0.3067 1
O O20 1 0.0878 0.0000 0.5634 1
O O21 1 0.1833 0.5000 0.1768 1
O O22 1 0.3173 0.5000 0.6790 1
O O23 1 0.4021 0.0000 0.0623 1
O O24 1 0.4265 0.0000 0.8067 1
O O25 1 0.5423 0.5000 0.1831 1
O O26 1 0.5789 0.5000 0.9258 1
O O27 1 0.6817 0.0000 0.3188 1
O O28 1 0.8245 0.0000 0.8435 1
O O29 1 0.9125 0.5000 0.4431 1
O O30 1 0.9577 0.5000 0.7010 1
] | 4.893 | 0.054 | 0.6677 | 0.0577 |
MP | Na2CuAs | data_[Na8Cu4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.8847]
_cell_length_b [7.1830]
_cell_length_c [5.3247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na2CuAs]
_chemical_formula_sum '[Na8 Cu4 As4]'
_cell_volume [339.8162]
_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 0.1753 0.1464 0.7500 1
Cu Cu1 4 0.0000 0.5000 0.0000 1
As As2 4 0.0000 0.2299 0.2500 1
] | 0.654 | 0.0 | 0.2437 | 0.0 |
MP | RhBr3 | data_[Rh4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4382]
_cell_length_b [11.1523]
_cell_length_c [6.9951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7575]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RhBr3]
_chemical_formula_sum '[Rh4 Br12]'
_cell_volume [478.3271]
_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
[
Rh Rh0 4 0.0000 0.1667 0.0000 1
Br Br1 8 0.2471 0.3227 0.2110 1
Br Br2 4 0.2157 0.0000 0.2114 1
] | 1.258 | 0.0 | 0.3582 | 0.0 |
MP | GdP2H9O10 | data_[Gd4P8H36O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
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 [Pnna]
_cell_length_a [10.0037]
_cell_length_b [11.7208]
_cell_length_c [7.2920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [GdP2H9O10]
_chemical_formula_sum '[Gd4 P8 H36 O40]'
_cell_volume [855.0054]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2424 0.2500 0.7500 1
P P1 8 0.0301 0.0728 0.4147 1
H H2 8 0.0579 0.7422 0.4437 1
H H3 8 0.1226 0.0147 0.8387 1
H H4 8 0.1286 0.0737 0.0361 1
H H5 8 0.1482 0.6393 0.3834 1
H H6 4 0.2500 0.0000 0.2996 1
O O7 8 0.0850 0.1670 0.5394 1
O O8 8 0.0967 0.6069 0.8087 1
O O9 8 0.1324 0.0889 0.9028 1
O O10 8 0.1352 0.0267 0.2740 1
O O11 8 0.1494 0.7104 0.4532 1
] | 2.908 | 0.05 | 0.5409 | 0.0544 |
MP | SmFeO3 | data_[Sm4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6804]
_cell_length_b [7.8148]
_cell_length_c [5.4491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmFeO3]
_chemical_formula_sum '[Sm4 Fe4 O12]'
_cell_volume [241.8938]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0605 0.2500 0.9847 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1990 0.5536 0.1977 1
O O3 4 0.0337 0.7500 0.6025 1
] | 1.545 | 0.0 | 0.3998 | 0.0 |
MP | H2O | data_[H72O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.6722]
_cell_length_b [12.6722]
_cell_length_c [6.2279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [H2O]
_chemical_formula_sum '[H72 O36]'
_cell_volume [866.1080]
_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
[
H H0 18 0.0047 0.7852 0.7928 1
H H1 18 0.0279 0.4298 0.2311 1
H H2 18 0.0516 0.1987 0.9946 1
H H3 18 0.1013 0.8885 0.4865 1
O O4 18 0.0245 0.8064 0.9470 1
O O5 18 0.0423 0.2297 0.4806 1
] | 5.439 | 0.006 | 0.6943 | 0.0101 |
MP | Ca8MgAl6Si5O28 | data_[Ca8Mg1Al6Si5O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5120]
_cell_length_b [9.0535]
_cell_length_c [9.3835]
_cell_angle_alpha [96.3526]
_cell_angle_beta [113.3439]
_cell_angle_gamma [102.4270]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca8MgAl6Si5O28]
_chemical_formula_sum '[Ca8 Mg1 Al6 Si5 O28]'
_cell_volume [632.7117]
_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 0.1871 0.3404 0.3747 1
Ca Ca1 1 0.1887 0.6551 0.1602 1
Ca Ca2 1 0.3640 0.1763 0.8213 1
Ca Ca3 1 0.4858 0.1769 0.2263 1
Ca Ca4 1 0.6829 0.5425 0.8907 1
Ca Ca5 1 0.8295 0.9120 0.2082 1
Ca Ca6 1 0.9202 0.2397 0.8929 1
Ca Ca7 1 0.9834 0.6663 0.7025 1
Mg Mg8 1 0.9228 0.2510 0.5230 1
Al Al9 1 0.0996 0.9409 0.0144 1
Al Al10 1 0.2252 0.4584 0.7492 1
Al Al11 1 0.3256 0.9715 0.4165 1
Al Al12 1 0.5214 0.5030 0.1231 1
Al Al13 1 0.5333 0.5834 0.4453 1
Al Al14 1 0.6928 0.8743 0.8247 1
Si Si15 1 0.3672 0.7437 0.6071 1
Si Si16 1 0.4434 0.8115 0.0316 1
Si Si17 1 0.5730 0.2926 0.5854 1
Si Si18 1 0.7227 0.9242 0.5206 1
Si Si19 1 0.8270 0.4359 0.1978 1
O O20 1 0.0241 0.4328 0.7700 1
O O21 1 0.1651 0.8997 0.2161 1
O O22 1 0.1869 0.2904 0.6111 1
O O23 1 0.2207 0.1060 0.9771 1
O O24 1 0.2242 0.7996 0.9482 1
O O25 1 0.2376 0.6294 0.6697 1
O O26 1 0.2682 0.8846 0.5558 1
O O27 1 0.3285 0.6237 0.4306 1
O O28 1 0.3700 0.1778 0.4511 1
O O29 1 0.4149 0.4473 0.9093 1
O O30 1 0.4441 0.6744 0.1358 1
O O31 1 0.4492 0.4384 0.2693 1
O O32 1 0.5152 0.9220 0.4227 1
O O33 1 0.5602 0.9786 0.1441 1
O O34 1 0.5710 0.7739 0.9414 1
O O35 1 0.5746 0.4794 0.6023 1
O O36 1 0.6198 0.3237 0.1028 1
O O37 1 0.6202 0.2691 0.7658 1
O O38 1 0.6936 0.2607 0.4991 1
O O39 1 0.7288 0.7373 0.5051 1
O O40 1 0.7675 0.6032 0.1932 1
O O41 1 0.7853 0.0506 0.9965 1
O O42 1 0.7867 0.9949 0.7109 1
O O43 1 0.8606 0.0166 0.4573 1
O O44 1 0.8816 0.7860 0.8952 1
O O45 1 0.9334 0.3877 0.3627 1
O O46 1 0.9458 0.4460 0.0929 1
O O47 1 0.9840 0.0859 0.0950 1
] | 2.909 | 0.394 | 0.5409 | 0.2521 |
MP | ReH30Ru2(NCl)10 | data_[Re2H60Ru4N20Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8548]
_cell_length_b [8.3804]
_cell_length_c [13.6408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2108]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ReH30Ru2(NCl)10]
_chemical_formula_sum '[Re2 H60 Ru4 N20 Cl20]'
_cell_volume [1337.7063]
_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
[
Re Re0 2 0.0000 0.0000 0.5000 1
H H1 8 0.0039 0.4024 0.3319 1
H H2 8 0.0340 0.2854 0.8721 1
H H3 8 0.1271 0.3552 0.9650 1
H H4 8 0.1666 0.2162 0.8912 1
H H5 8 0.1723 0.2807 0.6532 1
H H6 8 0.1993 0.1423 0.3173 1
H H7 8 0.2431 0.2811 0.2454 1
H H8 4 0.0520 0.5000 0.2400 1
Ru Ru9 4 0.1746 0.5000 0.8020 1
N N10 8 0.1180 0.3179 0.8923 1
N N11 8 0.2312 0.3183 0.7122 1
N N12 4 0.0104 0.5000 0.7141 1
Cl Cl13 4 0.0000 0.2842 0.5000 1
Cl Cl14 4 0.0035 0.0000 0.6755 1
Cl Cl15 4 0.1457 0.0000 0.0995 1
Cl Cl16 4 0.1717 0.5000 0.1287 1
Cl Cl17 4 0.2014 0.0000 0.5208 1
] | 0.031 | 0.029 | 0.0259 | 0.0354 |
MP | Na13Zr8Si9(PO16)3 | data_[Na13Zr8Si9P3O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.1921]
_cell_length_b [9.1957]
_cell_length_c [16.2268]
_cell_angle_alpha [90.2142]
_cell_angle_beta [105.9863]
_cell_angle_gamma [119.7430]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na13Zr8Si9(PO16)3]
_chemical_formula_sum '[Na13 Zr8 Si9 P3 O48]'
_cell_volume [1128.5525]
_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 0.0115 0.5622 0.0114 1
Na Na1 1 0.0964 0.3665 0.5990 1
Na Na2 1 0.2969 0.7434 0.7989 1
Na Na3 1 0.3029 0.2441 0.2939 1
Na Na4 1 0.3844 0.5101 0.1223 1
Na Na5 1 0.3940 0.0107 0.6305 1
Na Na6 1 0.5978 0.4812 0.8690 1
Na Na7 1 0.6012 0.9834 0.3703 1
Na Na8 1 0.7054 0.7504 0.6966 1
Na Na9 1 0.7149 0.2581 0.1955 1
Na Na10 1 0.9067 0.6422 0.4058 1
Na Na11 1 0.9158 0.1707 0.9161 1
Na Na12 1 0.9986 0.9978 0.5029 1
Zr Zr13 1 0.1535 0.0729 0.7217 1
Zr Zr14 1 0.1580 0.5753 0.2212 1
Zr Zr15 1 0.3468 0.1753 0.0324 1
Zr Zr16 1 0.3588 0.6868 0.5305 1
Zr Zr17 1 0.6419 0.3171 0.4729 1
Zr Zr18 1 0.6449 0.8231 0.9728 1
Zr Zr19 1 0.8491 0.4253 0.7770 1
Zr Zr20 1 0.8532 0.9306 0.2772 1
Si Si21 1 0.0396 0.6702 0.6224 1
Si Si22 1 0.0413 0.1738 0.1230 1
Si Si23 1 0.2463 0.9121 0.3807 1
Si Si24 1 0.2494 0.4135 0.8807 1
Si Si25 1 0.4620 0.3752 0.6292 1
Si Si26 1 0.4650 0.8782 0.1303 1
Si Si27 1 0.5371 0.1274 0.8740 1
Si Si28 1 0.5394 0.6253 0.3718 1
Si Si29 1 0.7534 0.0876 0.6187 1
P P30 1 0.7523 0.5868 0.1195 1
P P31 1 0.9602 0.8307 0.8779 1
P P32 1 0.9603 0.3296 0.3767 1
O O33 1 0.0020 0.0982 0.2115 1
O O34 1 0.0020 0.3983 0.2939 1
O O35 1 0.0562 0.3598 0.1243 1
O O36 1 0.0659 0.8600 0.6241 1
O O37 1 0.0667 0.9220 0.3590 1
O O38 1 0.0708 0.4259 0.8570 1
O O39 1 0.1115 0.4516 0.4587 1
O O40 1 0.1146 0.9549 0.9580 1
O O41 1 0.2231 0.6766 0.6236 1
O O42 1 0.2284 0.7796 0.3054 1
O O43 1 0.2340 0.2008 0.1261 1
O O44 1 0.2347 0.2851 0.8041 1
O O45 1 0.2621 0.8389 0.4729 1
O O46 1 0.2627 0.3376 0.9721 1
O O47 1 0.2739 0.2149 0.6333 1
O O48 1 0.2791 0.7153 0.1347 1
O O49 1 0.3771 0.0525 0.7793 1
O O50 1 0.3775 0.5541 0.2779 1
O O51 1 0.4191 0.0984 0.3857 1
O O52 1 0.4233 0.6007 0.8874 1
O O53 1 0.4309 0.5304 0.6013 1
O O54 1 0.4455 0.0403 0.1044 1
O O55 1 0.4797 0.1948 0.9455 1
O O56 1 0.4844 0.6966 0.4432 1
O O57 1 0.5140 0.2991 0.5578 1
O O58 1 0.5178 0.8025 0.0587 1
O O59 1 0.5681 0.4663 0.3954 1
O O60 1 0.5690 0.9693 0.8979 1
O O61 1 0.5820 0.8998 0.6132 1
O O62 1 0.5881 0.4100 0.1158 1
O O63 1 0.6233 0.4500 0.7229 1
O O64 1 0.6256 0.9464 0.2241 1
O O65 1 0.7233 0.2896 0.8685 1
O O66 1 0.7270 0.7858 0.3669 1
O O67 1 0.7294 0.6481 0.0312 1
O O68 1 0.7378 0.1598 0.5262 1
O O69 1 0.7624 0.2140 0.6944 1
O O70 1 0.7675 0.7109 0.1914 1
O O71 1 0.7835 0.3179 0.3732 1
O O72 1 0.7836 0.8147 0.8777 1
O O73 1 0.8780 0.5393 0.5364 1
O O74 1 0.8813 0.0402 0.0375 1
O O75 1 0.9157 0.5669 0.1434 1
O O76 1 0.9321 0.0775 0.6430 1
O O77 1 0.9373 0.1498 0.3773 1
O O78 1 0.9401 0.6529 0.8778 1
O O79 1 0.9951 0.8986 0.7936 1
O O80 1 1.0000 0.5972 0.7112 1
] | 4.415 | 0.008 | 0.6421 | 0.0128 |
MP | CaTi2(HO3)2 | data_[Ca8Ti16H16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9746]
_cell_length_b [12.2002]
_cell_length_c [16.0646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaTi2(HO3)2]
_chemical_formula_sum '[Ca8 Ti16 H16 O48]'
_cell_volume [963.1150]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2118 0.6882 0.1223 1
Ca Ca1 4 0.2135 0.5496 0.7403 1
Ti Ti2 4 0.0364 0.6124 0.4514 1
Ti Ti3 4 0.2134 0.5124 0.9393 1
Ti Ti4 4 0.3708 0.1965 0.5424 1
Ti Ti5 4 0.4061 0.0900 0.9273 1
H H6 4 0.0299 0.2483 0.7062 1
H H7 4 0.2149 0.2042 0.7895 1
H H8 4 0.3499 0.5845 0.2976 1
H H9 4 0.3983 0.1632 0.2013 1
O O10 4 0.0207 0.2236 0.7649 1
O O11 4 0.0256 0.0356 0.3442 1
O O12 4 0.0556 0.1011 0.5125 1
O O13 4 0.1253 0.1875 0.9526 1
O O14 4 0.1635 0.5205 0.3670 1
O O15 4 0.1734 0.2121 0.1178 1
O O16 4 0.2625 0.0033 0.0351 1
O O17 4 0.3690 0.6923 0.4840 1
O O18 4 0.4079 0.6203 0.8763 1
O O19 4 0.4827 0.6115 0.2609 1
O O20 4 0.4866 0.6547 0.6623 1
O O21 4 0.4974 0.5974 0.0401 1
] | 3.148 | 0.0 | 0.5597 | 0.0 |
MP | BaGaB4H3O10 | data_[Ba8Ga8B32H24O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5642]
_cell_length_b [7.2186]
_cell_length_c [19.7070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7231]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaGaB4H3O10]
_chemical_formula_sum '[Ba8 Ga8 B32 H24 O80]'
_cell_volume [1702.5262]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2052 0.1725 0.1024 1
Ga Ga1 8 0.1459 0.1773 0.4404 1
B B2 8 0.0095 0.4843 0.0770 1
B B3 8 0.0517 0.1959 0.9285 1
B B4 8 0.1535 0.2623 0.6024 1
B B5 8 0.1646 0.7821 0.7945 1
H H6 8 0.0397 0.1961 0.2014 1
H H7 8 0.0958 0.1260 0.7842 1
H H8 8 0.1569 0.2394 0.7387 1
O O9 8 0.0129 0.3017 0.4367 1
O O10 8 0.0561 0.1352 0.5899 1
O O11 8 0.0762 0.3864 0.9284 1
O O12 8 0.1004 0.1609 0.3352 1
O O13 8 0.1189 0.4584 0.5935 1
O O14 8 0.1225 0.2203 0.2204 1
O O15 8 0.1273 0.2473 0.7805 1
O O16 8 0.1437 0.0842 0.9512 1
O O17 8 0.2142 0.2080 0.5518 1
O O18 8 0.2246 0.2262 0.6769 1
] | 5.073 | 0.001 | 0.6768 | 0.0024 |
MP | Li6MnO3F2 | data_[Li24Mn4O12F8]
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 [C2/c]
_cell_length_a [10.0498]
_cell_length_b [5.1031]
_cell_length_c [9.7442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li6MnO3F2]
_chemical_formula_sum '[Li24 Mn4 O12 F8]'
_cell_volume [498.2766]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0106 0.3240 0.9374 1
Li Li1 8 0.1654 0.4404 0.7720 1
Li Li2 8 0.2278 0.0270 0.4902 1
Mn Mn3 4 0.0000 0.1522 0.2500 1
O O4 8 0.1114 0.3136 0.4205 1
O O5 4 0.0000 0.2384 0.7500 1
F F6 8 0.1974 0.2682 0.1292 1
] | 2.48 | 0.11 | 0.5037 | 0.0999 |
MP | Y5(SiN3)3 | data_[Y40Si24N72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [10.3640]
_cell_length_b [10.9897]
_cell_length_c [15.4224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Y5(SiN3)3]
_chemical_formula_sum '[Y40 Si24 N72]'
_cell_volume [1756.5854]
_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
[
Y Y0 16 0.2057 0.2361 0.1308 1
Y Y1 8 0.0000 0.0032 0.3312 1
Y Y2 8 0.0000 0.0103 0.8906 1
Y Y3 8 0.2069 0.0000 0.5000 1
Si Si4 8 0.0000 0.2375 0.7760 1
Si Si5 8 0.0000 0.2433 0.9844 1
Si Si6 8 0.2500 0.0375 0.7500 1
N N7 16 0.1264 0.1405 0.7618 1
N N8 16 0.1341 0.1449 0.9977 1
N N9 16 0.2310 0.0365 0.3481 1
N N10 8 0.0000 0.1338 0.5558 1
N N11 8 0.0000 0.1481 0.2003 1
N N12 8 0.0000 0.2060 0.3790 1
] | 1.939 | 0.084 | 0.4483 | 0.0813 |
MP | La5AgS8 | data_[La10Ag2S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.7000]
_cell_length_b [8.7000]
_cell_length_c [8.7834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [La5AgS8]
_chemical_formula_sum '[La10 Ag2 S16]'
_cell_volume [664.8142]
_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 8 0.1338 0.7491 0.6312 1
La La1 2 0.0000 0.5000 0.2500 1
Ag Ag2 2 0.0000 0.0000 0.0000 1
S S3 8 0.0691 0.6791 0.9529 1
S S4 8 0.0773 0.8177 0.3151 1
] | 1.674 | 0.024 | 0.4166 | 0.0305 |
MP | Li3Mn2(P2O7)2 | data_[Li12Mn8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.8409]
_cell_length_b [9.8713]
_cell_length_c [11.3701]
_cell_angle_alpha [89.8847]
_cell_angle_beta [76.4929]
_cell_angle_gamma [89.9353]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Mn2(P2O7)2]
_chemical_formula_sum '[Li12 Mn8 P16 O56]'
_cell_volume [1073.9686]
_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 0.0862 0.8942 0.9732 1
Li Li1 1 0.1509 0.5942 0.9571 1
Li Li2 1 0.1733 0.5768 0.4548 1
Li Li3 1 0.3297 0.0767 0.5439 1
Li Li4 1 0.4129 0.3902 0.0280 1
Li Li5 1 0.5882 0.6038 0.9710 1
Li Li6 1 0.6151 0.2209 0.5494 1
Li Li7 1 0.6499 0.9081 0.9612 1
Li Li8 1 0.6631 0.9211 0.4591 1
Li Li9 1 0.8404 0.4212 0.5397 1
Li Li10 1 0.8875 0.7215 0.4482 1
Li Li11 1 0.9111 0.1089 0.0294 1
Mn Mn12 1 0.2032 0.0763 0.3266 1
Mn Mn13 1 0.2367 0.2824 0.8289 1
Mn Mn14 1 0.2572 0.7869 0.1771 1
Mn Mn15 1 0.2997 0.5746 0.6680 1
Mn Mn16 1 0.7046 0.4218 0.3193 1
Mn Mn17 1 0.7448 0.2181 0.8283 1
Mn Mn18 1 0.7505 0.7156 0.1770 1
Mn Mn19 1 0.7983 0.9239 0.6748 1
P P20 1 0.0238 0.5486 0.2428 1
P P21 1 0.0613 0.0687 0.7566 1
P P22 1 0.1199 0.2891 0.1148 1
P P23 1 0.1234 0.8510 0.5718 1
P P24 1 0.3797 0.3501 0.4240 1
P P25 1 0.3804 0.7920 0.8898 1
P P26 1 0.4370 0.5682 0.2422 1
P P27 1 0.4739 0.0498 0.7579 1
P P28 1 0.5193 0.9542 0.2480 1
P P29 1 0.5604 0.4302 0.7561 1
P P30 1 0.6182 0.2086 0.1117 1
P P31 1 0.6222 0.6462 0.5766 1
P P32 1 0.8806 0.1469 0.4200 1
P P33 1 0.8808 0.7085 0.8919 1
P P34 1 0.9371 0.9302 0.2425 1
P P35 1 0.9783 0.4544 0.7525 1
O O36 1 0.0205 0.7270 0.9226 1
O O37 1 0.0240 0.5868 0.3716 1
O O38 1 0.0332 0.1515 0.4293 1
O O39 1 0.0584 0.0608 0.8898 1
O O40 1 0.0831 0.9141 0.2687 1
O O41 1 0.0964 0.4038 0.2218 1
O O42 1 0.1083 0.6443 0.1454 1
O O43 1 0.1175 0.9223 0.7013 1
O O44 1 0.1314 0.4680 0.7790 1
O O45 1 0.1733 0.1740 0.6963 1
O O46 1 0.1832 0.7099 0.5844 1
O O47 1 0.1869 0.1741 0.1719 1
O O48 1 0.2145 0.9443 0.4776 1
O O49 1 0.2244 0.3576 0.0031 1
O O50 1 0.2707 0.8477 0.9996 1
O O51 1 0.2886 0.4410 0.5192 1
O O52 1 0.3200 0.6689 0.8369 1
O O53 1 0.3227 0.2079 0.4152 1
O O54 1 0.3263 0.6713 0.3054 1
O O55 1 0.3646 0.9660 0.2292 1
O O56 1 0.3828 0.4201 0.2952 1
O O57 1 0.3889 0.1527 0.8467 1
O O58 1 0.3984 0.9051 0.7826 1
O O59 1 0.4137 0.4153 0.7298 1
O O60 1 0.4397 0.5617 0.1087 1
O O61 1 0.4705 0.6525 0.5657 1
O O62 1 0.4822 0.0796 0.6256 1
O O63 1 0.4831 0.2342 0.0775 1
O O64 1 0.5211 0.7728 0.9184 1
O O65 1 0.5244 0.9207 0.3747 1
O O66 1 0.5338 0.3417 0.4363 1
O O67 1 0.5638 0.4323 0.8878 1
O O68 1 0.5814 0.5878 0.2718 1
O O69 1 0.5911 0.1000 0.2223 1
O O70 1 0.5994 0.8596 0.1473 1
O O71 1 0.6216 0.5767 0.7053 1
O O72 1 0.6226 0.0367 0.7858 1
O O73 1 0.6642 0.3232 0.6868 1
O O74 1 0.6846 0.3267 0.1646 1
O O75 1 0.6855 0.7876 0.5822 1
O O76 1 0.7224 0.5616 0.4801 1
O O77 1 0.7236 0.1375 0.0041 1
O O78 1 0.7698 0.6507 0.9993 1
O O79 1 0.7812 0.0633 0.5178 1
O O80 1 0.8178 0.2891 0.4164 1
O O81 1 0.8206 0.8337 0.8412 1
O O82 1 0.8333 0.8245 0.3136 1
O O83 1 0.8713 0.5377 0.2234 1
O O84 1 0.8777 0.0775 0.2927 1
O O85 1 0.8997 0.3519 0.8440 1
O O86 1 0.9032 0.5998 0.7826 1
O O87 1 0.9173 0.0897 0.7269 1
O O88 1 0.9327 0.9315 0.1109 1
O O89 1 0.9721 0.8385 0.5573 1
O O90 1 0.9825 0.4317 0.6220 1
O O91 1 0.9842 0.2625 0.0830 1
] | 0.106 | 0.03 | 0.0673 | 0.0364 |
MP | Ca4Ti4Si3GeO20 | data_[Ca4Ti4Si3Ge1O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6892]
_cell_length_b [7.1837]
_cell_length_c [8.8149]
_cell_angle_alpha [90.0192]
_cell_angle_beta [90.0072]
_cell_angle_gamma [114.1765]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca4Ti4Si3GeO20]
_chemical_formula_sum '[Ca4 Ti4 Si3 Ge1 O20]'
_cell_volume [386.4301]
_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 0.2518 0.7423 0.9201 1
Ca Ca1 1 0.2522 0.2430 0.5793 1
Ca Ca2 1 0.7474 0.7562 0.4245 1
Ca Ca3 1 0.7475 0.2548 0.0756 1
Ti Ti4 1 0.2468 0.4852 0.2542 1
Ti Ti5 1 0.2518 0.9886 0.2479 1
Ti Ti6 1 0.7498 0.0126 0.7487 1
Ti Ti7 1 0.7517 0.5090 0.7443 1
Si Si8 1 0.2493 0.7481 0.5685 1
Si Si9 1 0.2496 0.2482 0.9309 1
Si Si10 1 0.7505 0.2522 0.4284 1
Ge Ge11 1 0.7515 0.7529 0.0685 1
O O12 1 0.0626 0.0927 0.8139 1
O O13 1 0.0636 0.5921 0.6851 1
O O14 1 0.1523 0.8833 0.4638 1
O O15 1 0.1534 0.3835 0.0371 1
O O16 1 0.2470 0.7493 0.1807 1
O O17 1 0.2473 0.2494 0.3220 1
O O18 1 0.3463 0.1137 0.0371 1
O O19 1 0.3469 0.6135 0.4639 1
O O20 1 0.4367 0.9053 0.6842 1
O O21 1 0.4375 0.4050 0.8150 1
O O22 1 0.5603 0.5819 0.1965 1
O O23 1 0.5637 0.0950 0.3131 1
O O24 1 0.6434 0.8969 0.9594 1
O O25 1 0.6525 0.3860 0.5354 1
O O26 1 0.7527 0.7514 0.6834 1
O O27 1 0.7529 0.2519 0.8151 1
O O28 1 0.8480 0.1176 0.5350 1
O O29 1 0.8575 0.6073 0.9590 1
O O30 1 0.9347 0.4080 0.3116 1
O O31 1 0.9406 0.9230 0.1977 1
] | 2.97 | 0.001 | 0.5458 | 0.0024 |
MP | CaZn3Se4 | data_[Ca1Zn3Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [5.9629]
_cell_length_b [5.9629]
_cell_length_c [5.9629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [CaZn3Se4]
_chemical_formula_sum '[Ca1 Zn3 Se4]'
_cell_volume [212.0137]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Zn Zn1 3 0.0000 0.5000 0.5000 1
Se Se2 4 0.2692 0.2692 0.2692 1
] | 2.142 | 0.13 | 0.4704 | 0.1133 |
MP | BaGd2PtO5 | data_[Ba2Gd4Pt2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.6890]
_cell_length_b [6.6890]
_cell_length_c [5.9627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [BaGd2PtO5]
_chemical_formula_sum '[Ba2 Gd4 Pt2 O10]'
_cell_volume [266.7899]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Gd Gd1 4 0.1755 0.3245 0.5000 1
Pt Pt2 2 0.0000 0.5000 0.0000 1
O O3 8 0.1399 0.6399 0.2581 1
O O4 2 0.0000 0.0000 0.5000 1
] | 2.259 | 0.017 | 0.4824 | 0.0232 |
MP | NaTi2(AsO4)3 | data_[Na6Ti12As18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.9980]
_cell_length_b [8.9980]
_cell_length_c [22.7009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [NaTi2(AsO4)3]
_chemical_formula_sum '[Na6 Ti12 As18 O72]'
_cell_volume [1591.7231]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.0000 0.0000 1
Ti Ti1 12 0.0000 0.0000 0.1434 1
As As2 18 0.0000 0.2867 0.7500 1
O O3 36 0.0266 0.1923 0.6884 1
O O4 36 0.0282 0.1823 0.4137 1
] | 2.378 | 0.0 | 0.4941 | 0.0 |
MP | RbRe3Br10 | data_[Rb4Re12Br40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Re 1.9000 1.3500 0.7125
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.5251]
_cell_length_b [11.0899]
_cell_length_c [10.6707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbRe3Br10]
_chemical_formula_sum '[Rb4 Re12 Br40]'
_cell_volume [1835.6769]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2109 0.0000 1
Re Re1 8 0.2022 0.3892 0.3733 1
Re Re2 4 0.2384 0.0000 0.8060 1
Br Br3 8 0.0542 0.3442 0.2996 1
Br Br4 8 0.1635 0.1612 0.4968 1
Br Br5 8 0.2392 0.2317 0.8105 1
Br Br6 4 0.0824 0.0000 0.7380 1
Br Br7 4 0.1327 0.5000 0.0458 1
Br Br8 4 0.1435 0.5000 0.5633 1
Br Br9 4 0.1612 0.0000 0.0344 1
] | 0.999 | 0.0 | 0.3147 | 0.0 |
MP | KScAs2(HO4)2 | data_[K4Sc4As8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.4860]
_cell_length_b [10.7433]
_cell_length_c [9.3738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4719]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KScAs2(HO4)2]
_chemical_formula_sum '[K4 Sc4 As8 H8 O32]'
_cell_volume [800.6180]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2500 0.2500 0.0000 1
Sc Sc1 4 0.0000 0.1384 0.2500 1
As As2 8 0.2254 0.0986 0.6428 1
H H3 8 0.1705 0.4798 0.5335 1
O O4 8 0.0538 0.1365 0.4891 1
O O5 8 0.1289 0.4828 0.4198 1
O O6 8 0.1840 0.0038 0.7720 1
O O7 8 0.1850 0.2700 0.2627 1
] | 3.86 | 0.0 | 0.609 | 0.0 |
MP | FePO4 | data_[Fe12P12O48]
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 [9.1120]
_cell_length_b [8.5102]
_cell_length_c [18.2604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FePO4]
_chemical_formula_sum '[Fe12 P12 O48]'
_cell_volume [1227.6156]
_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
[
Fe Fe0 4 0.1562 0.7073 0.0946 1
Fe Fe1 4 0.1848 0.2114 0.2614 1
Fe Fe2 4 0.4748 0.2094 0.0770 1
P P3 4 0.1595 0.1719 0.5906 1
P P4 4 0.1813 0.6660 0.7649 1
P P5 4 0.4744 0.6696 0.5808 1
O O6 4 0.0026 0.7484 0.4799 1
O O7 4 0.0429 0.7377 0.7798 1
O O8 4 0.1176 0.0054 0.6096 1
O O9 4 0.1209 0.6645 0.6691 1
O O10 4 0.2195 0.0029 0.3005 1
O O11 4 0.2304 0.2270 0.1715 1
O O12 4 0.2939 0.1600 0.5625 1
O O13 4 0.3350 0.1588 0.8518 1
O O14 4 0.3441 0.7341 0.3117 1
O O15 4 0.3803 0.7373 0.1176 1
O O16 4 0.3999 0.5016 0.5569 1
O O17 4 0.4537 0.7435 0.0016 1
] | 2.806 | 0.028 | 0.5324 | 0.0345 |
MP | UCr2O6 | data_[U1Cr2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.1019]
_cell_length_b [5.1019]
_cell_length_c [4.6330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [UCr2O6]
_chemical_formula_sum '[U1 Cr2 O6]'
_cell_volume [104.4400]
_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
[
U U0 1 0.0000 0.0000 0.0000 1
Cr Cr1 2 0.3333 0.6667 0.5000 1
O O2 6 0.0000 0.3377 0.2638 1
] | 1.03 | 0.021 | 0.3203 | 0.0275 |
MP | Sr2CaI6 | data_[Sr8Ca4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4254]
_cell_length_b [9.5211]
_cell_length_c [17.7285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2CaI6]
_chemical_formula_sum '[Sr8 Ca4 I24]'
_cell_volume [1470.5112]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2964 0.2013 0.4064 1
Sr Sr1 4 0.3624 0.5940 0.2126 1
Ca Ca2 4 0.0734 0.6458 0.4302 1
I I3 4 0.0234 0.6686 0.5886 1
I I4 4 0.1079 0.5521 0.2765 1
I I5 4 0.1731 0.5511 0.9859 1
I I6 4 0.2761 0.2352 0.2051 1
I I7 4 0.4181 0.5620 0.5765 1
I I8 4 0.4279 0.6128 0.8651 1
] | 3.362 | 0.094 | 0.5755 | 0.0886 |
MP | Cs3InI6 | data_[Cs12In4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [13.1361]
_cell_length_b [13.1361]
_cell_length_c [13.1361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs3InI6]
_chemical_formula_sum '[Cs12 In4 I24]'
_cell_volume [2266.7297]
_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
Cs Cs1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2242 1
] | 1.605 | 0.078 | 0.4077 | 0.0768 |
MP | LaY3Ti4O14 | data_[La3Y9Ti12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.2666]
_cell_length_b [7.2666]
_cell_length_c [17.7671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LaY3Ti4O14]
_chemical_formula_sum '[La3 Y9 Ti12 O42]'
_cell_volume [812.4746]
_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 3 -0.0000 -0.0000 0.5000 1
Y Y1 9 0.0000 0.5000 0.0000 1
Ti Ti2 9 0.0000 0.5000 0.5000 1
Ti Ti3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0625 0.5312 0.6095 1
O O5 18 0.0659 0.5329 0.8604 1
O O6 6 0.0000 0.0000 0.3697 1
] | 2.814 | 0.023 | 0.5331 | 0.0295 |
MP | SiGeN2 | data_[Si4Ge4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6567]
_cell_length_b [5.9454]
_cell_length_c [5.1501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0269]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiGeN2]
_chemical_formula_sum '[Si4 Ge4 N8]'
_cell_volume [225.3333]
_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 0.1113 0.1386 0.1409 1
Ge Ge1 4 0.2981 0.6180 0.2159 1
N N2 4 0.1347 0.6204 0.4808 1
N N3 4 0.1866 0.1402 0.4865 1
] | 1.869 | 0.178 | 0.4403 | 0.1432 |
MP | SrNb3NO7 | data_[Sr4Nb12N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [20.8524]
_cell_length_b [3.8341]
_cell_length_c [9.0062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4184]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SrNb3NO7]
_chemical_formula_sum '[Sr4 Nb12 N4 O28]'
_cell_volume [720.0222]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0161 0.0000 0.7500 1
Sr Sr1 2 0.4796 0.5000 0.2491 1
Nb Nb2 2 0.1253 0.5000 0.0616 1
Nb Nb3 2 0.1330 0.5000 0.4558 1
Nb Nb4 2 0.2409 0.0000 0.2493 1
Nb Nb5 2 0.2649 0.5000 0.7687 1
Nb Nb6 2 0.3748 0.0000 0.9355 1
Nb Nb7 2 0.3750 0.0000 0.5623 1
N N8 2 0.3432 0.5000 0.9062 1
N N9 2 0.4260 0.0000 0.7463 1
O O10 2 0.0617 0.5000 0.9212 1
O O11 2 0.0634 0.5000 0.5793 1
O O12 2 0.0736 0.5000 0.2438 1
O O13 2 0.1467 0.0000 0.4025 1
O O14 2 0.1495 0.0000 0.0874 1
O O15 2 0.2003 0.5000 0.9080 1
O O16 2 0.2014 0.5000 0.5926 1
O O17 2 0.2081 0.5000 0.2504 1
O O18 2 0.2856 0.0000 0.7345 1
O O19 2 0.2946 0.0000 0.4076 1
O O20 2 0.2968 0.0000 0.0964 1
O O21 2 0.3476 0.5000 0.5853 1
O O22 2 0.4369 0.0000 0.4156 1
O O23 2 0.4386 0.0000 0.0799 1
] | 1.596 | 0.082 | 0.4065 | 0.0798 |
MP | LuSeO3F | data_[Lu4Se4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5453]
_cell_length_b [6.8983]
_cell_length_c [7.1032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LuSeO3F]
_chemical_formula_sum '[Lu4 Se4 O12 F4]'
_cell_volume [317.5423]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.1370 0.6417 0.3256 1
Se Se1 4 0.3522 0.1205 0.2900 1
O O2 4 0.1716 0.5295 0.6464 1
O O3 4 0.1735 0.1906 0.7785 1
O O4 4 0.4791 0.6868 0.3623 1
F F5 4 0.1640 0.6214 0.0273 1
] | 4.295 | 0.039 | 0.6353 | 0.0447 |
MP | Li32Mn5Cr11O48 | data_[Li32Mn5Cr11O48]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0093]
_cell_length_b [5.0327]
_cell_length_c [38.4223]
_cell_angle_alpha [91.2016]
_cell_angle_beta [90.7498]
_cell_angle_gamma [119.5656]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li32Mn5Cr11O48]
_chemical_formula_sum '[Li32 Mn5 Cr11 O48]'
_cell_volume [842.0262]
_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 0.0024 0.5053 0.9998 1
Li Li1 1 0.0310 0.2092 0.1249 1
Li Li2 1 0.0597 0.5656 0.1875 1
Li Li3 1 0.0874 0.9075 0.2497 1
Li Li4 1 0.1278 0.6256 0.3751 1
Li Li5 1 0.1558 0.3366 0.5001 1
Li Li6 1 0.1874 0.6875 0.5625 1
Li Li7 1 0.2209 0.0399 0.6251 1
Li Li8 1 0.2463 0.7459 0.7501 1
Li Li9 1 0.2850 0.4659 0.8751 1
Li Li10 1 0.3077 0.8095 0.9375 1
Li Li11 1 0.3382 0.1597 0.9997 1
Li Li12 1 0.3741 0.8756 0.1250 1
Li Li13 1 0.4168 0.5923 0.2502 1
Li Li14 1 0.4373 0.9374 0.3125 1
Li Li15 1 0.4620 0.2854 0.3751 1
Li Li16 1 0.5018 0.0013 0.4999 1
Li Li17 1 0.5311 0.7094 0.6251 1
Li Li18 1 0.5608 0.0661 0.6876 1
Li Li19 1 0.5871 0.4110 0.7499 1
Li Li20 1 0.6235 0.1244 0.8750 1
Li Li21 1 0.6592 0.8355 0.9999 1
Li Li22 1 0.6873 0.1874 0.0625 1
Li Li23 1 0.7208 0.5389 0.1250 1
Li Li24 1 0.7462 0.2503 0.2500 1
Li Li25 1 0.7850 0.9644 0.3752 1
Li Li26 1 0.8137 0.3088 0.4374 1
Li Li27 1 0.8414 0.6629 0.4999 1
Li Li28 1 0.8738 0.3746 0.6251 1
Li Li29 1 0.9165 0.0919 0.7502 1
Li Li30 1 0.9424 0.4421 0.8125 1
Li Li31 1 0.9670 0.7844 0.8749 1
Mn Mn32 1 0.1443 0.9795 0.4375 1
Mn Mn33 1 0.2301 0.3954 0.6875 1
Mn Mn34 1 0.6044 0.7709 0.8125 1
Mn Mn35 1 0.6459 0.4794 0.9375 1
Mn Mn36 1 0.7299 0.8953 0.1875 1
Cr Cr37 1 0.0173 0.8587 0.0624 1
Cr Cr38 1 0.0978 0.2660 0.3122 1
Cr Cr39 1 0.2761 0.1105 0.8126 1
Cr Cr40 1 0.3580 0.5160 0.0626 1
Cr Cr41 1 0.3925 0.2341 0.1874 1
Cr Cr42 1 0.4812 0.6402 0.4376 1
Cr Cr43 1 0.5171 0.3585 0.5624 1
Cr Cr44 1 0.7776 0.6091 0.3128 1
Cr Cr45 1 0.8578 0.0158 0.5626 1
Cr Cr46 1 0.8930 0.7347 0.6875 1
Cr Cr47 1 0.9734 0.1401 0.9374 1
O O48 1 0.0310 0.1673 0.0342 1
O O49 1 0.0487 0.9064 0.1591 1
O O50 1 0.0543 0.5548 0.0909 1
O O51 1 0.0652 0.5753 0.2835 1
O O52 1 0.0722 0.2109 0.2154 1
O O53 1 0.0821 0.9328 0.3406 1
O O54 1 0.1562 0.2968 0.4092 1
O O55 1 0.1695 0.0319 0.5341 1
O O56 1 0.1799 0.6812 0.4659 1
O O57 1 0.1947 0.6938 0.6591 1
O O58 1 0.2059 0.3434 0.5908 1
O O59 1 0.2187 0.0782 0.7158 1
O O60 1 0.2885 0.4359 0.7844 1
O O61 1 0.3050 0.7997 0.8416 1
O O62 1 0.3057 0.1647 0.9095 1
O O63 1 0.3201 0.4626 0.9655 1
O O64 1 0.3217 0.8204 0.0342 1
O O65 1 0.3439 0.2071 0.0908 1
O O66 1 0.4149 0.5525 0.1597 1
O O67 1 0.4301 0.9309 0.2159 1
O O68 1 0.4303 0.2870 0.2846 1
O O69 1 0.4448 0.5873 0.3404 1
O O70 1 0.4452 0.9450 0.4090 1
O O71 1 0.4605 0.3221 0.4653 1
O O72 1 0.5312 0.6673 0.5342 1
O O73 1 0.5490 0.4066 0.6591 1
O O74 1 0.5546 0.0552 0.5909 1
O O75 1 0.5652 0.0673 0.7841 1
O O76 1 0.5723 0.7108 0.7153 1
O O77 1 0.5858 0.4443 0.8403 1
O O78 1 0.6660 0.8066 0.9097 1
O O79 1 0.6690 0.5309 0.0342 1
O O80 1 0.6838 0.1818 0.9659 1
O O81 1 0.6957 0.1939 0.1591 1
O O82 1 0.7059 0.8431 0.0909 1
O O83 1 0.7188 0.5788 0.2158 1
O O84 1 0.7930 0.9421 0.2843 1
O O85 1 0.8020 0.6641 0.4096 1
O O86 1 0.8099 0.2994 0.3414 1
O O87 1 0.8213 0.3205 0.5340 1
O O88 1 0.8257 0.9684 0.4659 1
O O89 1 0.8440 0.7073 0.5908 1
O O90 1 0.9144 0.0529 0.6597 1
O O91 1 0.9286 0.7865 0.7844 1
O O92 1 0.9293 0.4299 0.7160 1
O O93 1 0.9448 0.4505 0.9084 1
O O94 1 0.9455 0.0843 0.8406 1
O O95 1 0.9611 0.8129 0.9658 1
] | 0.698 | 0.035 | 0.2538 | 0.0411 |
MP | TiSCl6O | data_[Ti4S4Cl24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8912]
_cell_length_b [22.0230]
_cell_length_c [7.5893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4536]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiSCl6O]
_chemical_formula_sum '[Ti4 S4 Cl24 O4]'
_cell_volume [1048.4776]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.4940 0.5706 0.8469 1
S S1 4 0.1281 0.1397 0.1786 1
Cl Cl2 4 0.1022 0.6752 0.2402 1
Cl Cl3 4 0.2521 0.1035 0.7385 1
Cl Cl4 4 0.2727 0.5326 0.5668 1
Cl Cl5 4 0.2918 0.2196 0.1831 1
Cl Cl6 4 0.3082 0.5250 0.0354 1
Cl Cl7 4 0.3234 0.6576 0.8389 1
O O8 4 0.2700 0.1011 0.3362 1
] | 2.65 | 0.022 | 0.5191 | 0.0285 |
MP | Mn2PO5 | data_[Mn8P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.4415]
_cell_length_b [8.4921]
_cell_length_c [6.0439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Mn2PO5]
_chemical_formula_sum '[Mn8 P4 O20]'
_cell_volume [433.2692]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.2408 1
Mn Mn1 4 0.1460 0.3690 0.5000 1
P P2 4 0.2342 0.7481 0.5000 1
O O3 8 0.1618 0.2370 0.2092 1
O O4 4 0.1044 0.6185 0.5000 1
O O5 4 0.1236 0.9203 0.0000 1
O O6 4 0.1381 0.9112 0.5000 1
] | 0.227 | 0.001 | 0.1186 | 0.0024 |
MP | Ca3Al2O12 | data_[Ca24Al16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [12.9893]
_cell_length_b [12.9893]
_cell_length_c [12.9893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Ca3Al2O12]
_chemical_formula_sum '[Ca24 Al16 O96]'
_cell_volume [2191.5887]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 24 0.0000 0.2500 0.1180 1
Al Al1 16 0.0025 0.4975 0.5025 1
O O2 48 0.0081 0.0592 0.6329 1
O O3 48 0.0153 0.4424 0.1257 1
] | 0.423 | 0.415 | 0.1834 | 0.2612 |
MP | LiFeF3 | data_[Li8Fe8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.0626]
_cell_length_b [9.2485]
_cell_length_c [5.7421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li8 Fe8 F24]'
_cell_volume [534.3840]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2033 0.4147 0.9410 1
Fe Fe1 4 0.0000 0.0886 0.7500 1
Fe Fe2 4 0.0000 0.2841 0.2500 1
F F3 8 0.1003 0.2416 0.9316 1
F F4 8 0.1021 0.0878 0.4076 1
F F5 8 0.1471 0.4338 0.2561 1
] | 3.421 | 0.051 | 0.5797 | 0.0552 |
MP | Cs2AlInI6 | data_[Cs8Al4In4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.2227]
_cell_length_b [12.2227]
_cell_length_c [12.2227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2AlInI6]
_chemical_formula_sum '[Cs8 Al4 In4 I24]'
_cell_volume [1826.0011]
_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
Al Al1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.0000 0.5000 1
I I3 24 0.0000 0.0000 0.2292 1
] | 0.957 | 0.043 | 0.307 | 0.0483 |
MP | Li2Mn2O3 | data_[Li4Mn4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9977]
_cell_length_b [5.4664]
_cell_length_c [5.4336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Mn2O3]
_chemical_formula_sum '[Li4 Mn4 O6]'
_cell_volume [162.0918]
_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 0.4415 0.1543 0.3183 1
Mn Mn1 4 0.1470 0.5954 0.2672 1
O O2 4 0.2001 0.5405 0.8935 1
O O3 2 0.5000 0.0000 0.0000 1
] | 1.594 | 0.088 | 0.4063 | 0.0842 |
MP | Li2V3P4H4O19 | data_[Li4V6P8H8O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [10.5089]
_cell_length_b [9.2571]
_cell_length_c [8.8234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2185]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2V3P4H4O19]
_chemical_formula_sum '[Li4 V6 P8 H8 O38]'
_cell_volume [782.8056]
_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 0.0046 0.4700 0.2452 1
Li Li1 2 0.5406 0.2197 0.7900 1
V V2 2 0.2110 0.2467 0.3285 1
V V3 2 0.5050 0.2556 0.2330 1
V V4 2 0.8211 0.2437 0.1835 1
P P5 2 0.2372 0.0454 0.0410 1
P P6 2 0.2617 0.4991 0.6126 1
P P7 2 0.7364 0.4973 0.3859 1
P P8 2 0.7550 0.0447 0.4546 1
H H9 2 0.1403 0.0715 0.7757 1
H H10 2 0.3492 0.4034 0.8700 1
H H11 2 0.6471 0.4023 0.6275 1
H H12 2 0.8526 0.0686 0.7226 1
O O13 2 0.1397 0.1241 0.8740 1
O O14 2 0.1558 0.4130 0.1539 1
O O15 2 0.1781 0.4115 0.4560 1
O O16 2 0.1787 0.0784 0.1717 1
O O17 2 0.2336 0.1193 0.5141 1
O O18 2 0.3464 0.3856 0.7565 1
O O19 2 0.3683 0.4061 0.0791 1
O O20 2 0.3818 0.2680 0.3610 1
O O21 2 0.3879 0.0978 0.0985 1
O O22 2 0.6056 0.1015 0.3923 1
O O23 2 0.6150 0.2696 0.1322 1
O O24 2 0.6231 0.4061 0.4091 1
O O25 2 0.6589 0.3826 0.7441 1
O O26 2 0.7484 0.1211 0.9782 1
O O27 2 0.8173 0.4175 0.0443 1
O O28 2 0.8193 0.0750 0.3288 1
O O29 2 0.8429 0.4088 0.3471 1
O O30 2 0.8532 0.1196 0.6232 1
O O31 2 0.9973 0.2338 0.2439 1
] | 1.79 | 0.065 | 0.4309 | 0.0667 |
MP | K2ScSn(AsO4)3 | data_[K8Sc4Sn4As12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.5772]
_cell_length_b [10.5772]
_cell_length_c [10.5772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K2ScSn(AsO4)3]
_chemical_formula_sum '[K8 Sc4 Sn4 As12 O48]'
_cell_volume [1183.3494]
_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 0.0459 0.0459 0.0459 1
K K1 4 0.1814 0.3186 0.6814 1
Sc Sc2 4 0.1106 0.8894 0.3894 1
Sn Sn3 4 0.1626 0.6626 0.8374 1
As As4 12 0.0259 0.2059 0.3790 1
O O5 12 0.0164 0.0547 0.3243 1
O O6 12 0.0241 0.5437 0.7643 1
O O7 12 0.0534 0.8043 0.2207 1
O O8 12 0.0902 0.8184 0.7440 1
] | 2.571 | 0.0 | 0.512 | 0.0 |
MP | Mn5V4O12 | data_[Mn20V16O48]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8018]
_cell_length_b [8.5270]
_cell_length_c [13.8775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn5V4O12]
_chemical_formula_sum '[Mn20 V16 O48]'
_cell_volume [989.6700]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.1671 0.0007 0.8333 1
Mn Mn1 8 0.1683 0.1281 0.0831 1
Mn Mn2 4 0.0000 0.3739 0.2500 1
V V3 8 0.0824 0.2496 0.6652 1
V V4 4 0.0000 0.5000 0.0000 1
V V5 4 0.2500 0.2500 0.5000 1
O O6 8 0.0195 0.2596 0.5093 1
O O7 8 0.0814 0.0144 0.6725 1
O O8 8 0.0836 0.4855 0.6570 1
O O9 8 0.1482 0.2318 0.8238 1
O O10 8 0.1833 0.2318 0.3444 1
O O11 8 0.2297 0.4922 0.5045 1
] | 0.02 | 0.006 | 0.0183 | 0.0101 |
MP | Na2SO4 | data_[Na16S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.9342]
_cell_length_b [9.9550]
_cell_length_c [12.4625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Na2SO4]
_chemical_formula_sum '[Na16 S8 O32]'
_cell_volume [736.2198]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0000 0.1852 0.0000 1
S S1 8 0.0000 0.0000 0.5000 1
O O2 32 0.1044 0.1614 0.8177 1
] | 4.99 | 0.0 | 0.6726 | 0.0 |
MP | Mo2P3O14 | data_[Mo2P3O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5081]
_cell_length_b [6.5145]
_cell_length_c [8.9503]
_cell_angle_alpha [106.6075]
_cell_angle_beta [106.6996]
_cell_angle_gamma [90.0388]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mo2P3O14]
_chemical_formula_sum '[Mo2 P3 O14]'
_cell_volume [346.8792]
_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
[
Mo Mo0 1 0.4387 0.1294 0.5839 1
Mo Mo1 1 0.8703 0.5651 0.4112 1
P P2 1 0.4058 0.5987 0.5038 1
P P3 1 0.6810 0.2280 0.0179 1
P P4 1 0.9086 0.0997 0.5062 1
O O5 1 0.1412 0.1385 0.6165 1
O O6 1 0.1667 0.5550 0.3877 1
O O7 1 0.3619 0.0462 0.3761 1
O O8 1 0.4470 0.4519 0.6128 1
O O9 1 0.4491 0.8299 0.6145 1
O O10 1 0.5539 0.5532 0.3886 1
O O11 1 0.5569 0.2428 0.8534 1
O O12 1 0.6096 0.0338 0.0736 1
O O13 1 0.7592 0.4417 0.1484 1
O O14 1 0.7637 0.1404 0.6166 1
O O15 1 0.8354 0.0388 0.0317 1
O O16 1 0.8619 0.8599 0.3904 1
O O17 1 0.8666 0.2492 0.3939 1
O O18 1 0.9503 0.6383 0.6189 1
] | 1.084 | 0.251 | 0.3297 | 0.1839 |
MP | Ca8Mn6Cr2O21 | data_[Ca32Mn24Cr8O84]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.9523]
_cell_length_b [10.9564]
_cell_length_c [15.4383]
_cell_angle_alpha [89.9583]
_cell_angle_beta [89.4696]
_cell_angle_gamma [88.8051]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca8Mn6Cr2O21]
_chemical_formula_sum '[Ca32 Mn24 Cr8 O84]'
_cell_volume [1852.0771]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0011 0.5075 0.1105 1
Ca Ca1 1 0.0022 0.0068 0.1098 1
Ca Ca2 1 0.0306 0.5083 0.8727 1
Ca Ca3 1 0.0369 0.0069 0.3859 1
Ca Ca4 1 0.0389 0.5004 0.3867 1
Ca Ca5 1 0.0429 0.9992 0.8805 1
Ca Ca6 1 0.2175 0.2553 0.6214 1
Ca Ca7 1 0.2192 0.7520 0.1193 1
Ca Ca8 1 0.2193 0.2541 0.1188 1
Ca Ca9 1 0.2256 0.7561 0.6235 1
Ca Ca10 1 0.2439 0.2538 0.8697 1
Ca Ca11 1 0.2577 0.2472 0.3777 1
Ca Ca12 1 0.2625 0.7493 0.8673 1
Ca Ca13 1 0.2693 0.7490 0.3834 1
Ca Ca14 1 0.4545 0.4799 0.1262 1
Ca Ca15 1 0.4559 0.9886 0.1293 1
Ca Ca16 1 0.4679 0.9741 0.6220 1
Ca Ca17 1 0.4708 0.5112 0.6292 1
Ca Ca18 1 0.4836 0.9857 0.8615 1
Ca Ca19 1 0.4904 0.9851 0.3861 1
Ca Ca20 1 0.5015 0.5123 0.3807 1
Ca Ca21 1 0.5070 0.5085 0.8674 1
Ca Ca22 1 0.7356 0.7398 0.6306 1
Ca Ca23 1 0.7612 0.2612 0.6254 1
Ca Ca24 1 0.7667 0.7658 0.4021 1
Ca Ca25 1 0.7680 0.2485 0.3913 1
Ca Ca26 1 0.7730 0.2689 0.8893 1
Ca Ca27 1 0.7734 0.2400 0.1188 1
Ca Ca28 1 0.7764 0.7366 0.1135 1
Ca Ca29 1 0.7789 0.7369 0.8736 1
Ca Ca30 1 0.9816 0.9909 0.6223 1
Ca Ca31 1 0.9893 0.5106 0.6247 1
Mn Mn32 1 0.0019 0.2613 0.7510 1
Mn Mn33 1 0.0021 0.7503 0.7512 1
Mn Mn34 1 0.0035 0.7553 0.4990 1
Mn Mn35 1 0.2457 0.5016 0.2497 1
Mn Mn36 1 0.2461 0.0030 0.2500 1
Mn Mn37 1 0.2463 0.0008 0.7456 1
Mn Mn38 1 0.2468 0.5052 0.7462 1
Mn Mn39 1 0.2487 0.0003 0.5030 1
Mn Mn40 1 0.2534 0.4973 0.9981 1
Mn Mn41 1 0.2541 0.5011 0.5030 1
Mn Mn42 1 0.2574 0.9975 0.0009 1
Mn Mn43 1 0.4816 0.2627 0.7495 1
Mn Mn44 1 0.4864 0.7505 0.2478 1
Mn Mn45 1 0.4897 0.2536 0.2537 1
Mn Mn46 1 0.4928 0.7369 0.9927 1
Mn Mn47 1 0.4948 0.2435 0.4911 1
Mn Mn48 1 0.4951 0.2354 0.9870 1
Mn Mn49 1 0.4976 0.7474 0.7472 1
Mn Mn50 1 0.5036 0.7487 0.5013 1
Mn Mn51 1 0.7399 0.9774 0.7566 1
Mn Mn52 1 0.7474 0.0101 0.5145 1
Mn Mn53 1 0.7496 0.4971 0.7520 1
Mn Mn54 1 0.7621 0.5094 0.4959 1
Mn Mn55 1 0.9983 0.2513 0.5008 1
Cr Cr56 1 0.0044 0.7536 0.9960 1
Cr Cr57 1 0.0044 0.2530 0.9978 1
Cr Cr58 1 0.0114 0.2652 0.2531 1
Cr Cr59 1 0.0132 0.7667 0.2552 1
Cr Cr60 1 0.7324 0.9469 0.2348 1
Cr Cr61 1 0.7331 0.4468 0.2417 1
Cr Cr62 1 0.7608 0.0141 0.9965 1
Cr Cr63 1 0.7616 0.5132 0.0022 1
O O64 1 0.0009 0.7202 0.1291 1
O O65 1 0.0016 0.2168 0.1284 1
O O66 1 0.0101 0.7176 0.6247 1
O O67 1 0.0815 0.4209 0.2376 1
O O68 1 0.0834 0.9216 0.2354 1
O O69 1 0.1013 0.9017 0.7327 1
O O70 1 0.1040 0.3901 0.5203 1
O O71 1 0.1056 0.8993 0.5178 1
O O72 1 0.1062 0.4068 0.7300 1
O O73 1 0.1136 0.3939 0.0162 1
O O74 1 0.1149 0.8956 0.0146 1
O O75 1 0.1351 0.1421 0.7711 1
O O76 1 0.1436 0.1475 0.4826 1
O O77 1 0.1442 0.6479 0.4798 1
O O78 1 0.1454 0.1500 0.2763 1
O O79 1 0.1461 0.6524 0.2788 1
O O80 1 0.1472 0.6487 0.7702 1
O O81 1 0.1554 0.6449 0.9781 1
O O82 1 0.1554 0.1426 0.9796 1
O O83 1 0.2457 0.5385 0.1242 1
O O84 1 0.2498 0.0422 0.1255 1
O O85 1 0.2531 0.9649 0.3762 1
O O86 1 0.2540 0.4635 0.8728 1
O O87 1 0.2544 0.5439 0.6247 1
O O88 1 0.2545 0.0405 0.6244 1
O O89 1 0.2565 0.4619 0.3776 1
O O90 1 0.2601 0.9658 0.8739 1
O O91 1 0.3379 0.3512 0.2258 1
O O92 1 0.3393 0.8547 0.2250 1
O O93 1 0.3432 0.3545 0.7219 1
O O94 1 0.3500 0.8554 0.7279 1
O O95 1 0.3566 0.8561 0.5181 1
O O96 1 0.3665 0.3453 0.0243 1
O O97 1 0.3689 0.8490 0.0312 1
O O98 1 0.3773 0.3606 0.5277 1
O O99 1 0.3910 0.1046 0.4876 1
O O100 1 0.3971 0.6034 0.7627 1
O O101 1 0.3974 0.6115 0.4865 1
O O102 1 0.4062 0.1084 0.7549 1
O O103 1 0.4082 0.5826 0.9936 1
O O104 1 0.4116 0.0821 0.9922 1
O O105 1 0.4129 0.0913 0.2615 1
O O106 1 0.4160 0.5871 0.2539 1
O O107 1 0.4854 0.7786 0.8729 1
O O108 1 0.5076 0.7739 0.3743 1
O O109 1 0.5160 0.7191 0.6241 1
O O110 1 0.5217 0.2898 0.8715 1
O O111 1 0.5314 0.2982 0.3770 1
O O112 1 0.5911 0.8963 0.7310 1
O O113 1 0.5965 0.3658 0.7017 1
O O114 1 0.6067 0.3541 0.1829 1
O O115 1 0.6071 0.9039 0.5099 1
O O116 1 0.6083 0.8568 0.1838 1
O O117 1 0.6441 0.6398 0.4852 1
O O118 1 0.6453 0.6419 0.7673 1
O O119 1 0.6463 0.1641 0.5099 1
O O120 1 0.6501 0.6639 0.0021 1
O O121 1 0.6509 0.1653 0.0082 1
O O122 1 0.7033 0.0177 0.3343 1
O O123 1 0.7061 0.9905 0.8780 1
O O124 1 0.7171 0.4708 0.8840 1
O O125 1 0.7255 0.4858 0.3619 1
O O126 1 0.7668 0.5255 0.6226 1
O O127 1 0.7672 0.0552 0.6521 1
O O128 1 0.7753 0.5320 0.1375 1
O O129 1 0.7798 0.0310 0.1380 1
O O130 1 0.8307 0.8138 0.2500 1
O O131 1 0.8340 0.3050 0.2516 1
O O132 1 0.8412 0.3365 0.7481 1
O O133 1 0.8476 0.3551 0.5095 1
O O134 1 0.8492 0.8610 0.5250 1
O O135 1 0.8497 0.8613 0.0099 1
O O136 1 0.8525 0.3598 0.0150 1
O O137 1 0.8550 0.8505 0.7355 1
O O138 1 0.8897 0.1051 0.4774 1
O O139 1 0.8994 0.6072 0.7708 1
O O140 1 0.9003 0.6087 0.9791 1
O O141 1 0.9012 0.1075 0.9739 1
O O142 1 0.9018 0.6179 0.4736 1
O O143 1 0.9839 0.8017 0.3793 1
O O144 1 0.9915 0.2882 0.3797 1
O O145 1 0.9934 0.2127 0.6275 1
O O146 1 0.9936 0.7937 0.8720 1
O O147 1 0.9970 0.2922 0.8728 1
] | 0.002 | 0.116 | 0.0029 | 0.104 |
MP | LiNbP4O13 | data_[Li4Nb4P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.0722]
_cell_length_b [10.5427]
_cell_length_c [14.3770]
_cell_angle_alpha [107.4735]
_cell_angle_beta [98.1928]
_cell_angle_gamma [99.3609]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiNbP4O13]
_chemical_formula_sum '[Li4 Nb4 P16 O52]'
_cell_volume [1127.4740]
_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 0.3652 0.2458 0.5068 1
Li Li1 1 0.3902 0.7598 0.9988 1
Li Li2 1 0.3917 0.2599 0.9992 1
Li Li3 1 0.6379 0.7599 0.4968 1
Nb Nb4 1 0.0461 0.3984 0.2437 1
Nb Nb5 1 0.0482 0.8986 0.2410 1
Nb Nb6 1 0.9464 0.1027 0.7590 1
Nb Nb7 1 0.9490 0.6030 0.7566 1
P P8 1 0.1046 0.8315 0.6464 1
P P9 1 0.1092 0.3293 0.6481 1
P P10 1 0.2007 0.1263 0.1340 1
P P11 1 0.2050 0.6265 0.1374 1
P P12 1 0.3449 0.0590 0.8017 1
P P13 1 0.3484 0.5618 0.7991 1
P P14 1 0.4249 0.3339 0.3191 1
P P15 1 0.4309 0.8365 0.3214 1
P P16 1 0.5681 0.1652 0.6790 1
P P17 1 0.5736 0.6681 0.6815 1
P P18 1 0.6492 0.4407 0.2008 1
P P19 1 0.6517 0.9433 0.1974 1
P P20 1 0.7899 0.3758 0.8658 1
P P21 1 0.7943 0.8759 0.8695 1
P P22 1 0.8875 0.6729 0.3515 1
P P23 1 0.8915 0.1699 0.3523 1
O O24 1 0.0178 0.5766 0.3326 1
O O25 1 0.0270 0.6963 0.6623 1
O O26 1 0.0288 0.0785 0.3274 1
O O27 1 0.0306 0.1967 0.6648 1
O O28 1 0.0663 0.2175 0.1581 1
O O29 1 0.0703 0.7182 0.1577 1
O O30 1 0.1275 0.4870 0.1458 1
O O31 1 0.1304 0.9853 0.1426 1
O O32 1 0.1697 0.8246 0.5555 1
O O33 1 0.1828 0.3131 0.5576 1
O O34 1 0.1954 0.1336 0.8243 1
O O35 1 0.1989 0.6348 0.8233 1
O O36 1 0.2585 0.9016 0.7488 1
O O37 1 0.2596 0.1255 0.0411 1
O O38 1 0.2651 0.4031 0.7483 1
O O39 1 0.2695 0.6256 0.0459 1
O O40 1 0.2944 0.4235 0.3056 1
O O41 1 0.2953 0.9228 0.3102 1
O O42 1 0.3574 0.6910 0.2365 1
O O43 1 0.3582 0.1916 0.2306 1
O O44 1 0.3986 0.6014 0.7045 1
O O45 1 0.4005 0.1009 0.7101 1
O O46 1 0.4603 0.3153 0.4165 1
O O47 1 0.4836 0.0912 0.8892 1
O O48 1 0.4841 0.8226 0.4189 1
O O49 1 0.4906 0.5957 0.8848 1
O O50 1 0.5001 0.4112 0.1194 1
O O51 1 0.5054 0.9155 0.1148 1
O O52 1 0.5169 0.1791 0.5809 1
O O53 1 0.5396 0.6868 0.5839 1
O O54 1 0.5981 0.8983 0.2883 1
O O55 1 0.5996 0.3982 0.2943 1
O O56 1 0.6389 0.8089 0.7705 1
O O57 1 0.6401 0.3093 0.7641 1
O O58 1 0.7019 0.0770 0.6889 1
O O59 1 0.7025 0.5768 0.6939 1
O O60 1 0.7225 0.3901 0.9568 1
O O61 1 0.7313 0.5994 0.2515 1
O O62 1 0.7336 0.8903 0.9626 1
O O63 1 0.7367 0.1010 0.2504 1
O O64 1 0.8008 0.3717 0.1774 1
O O65 1 0.8041 0.8734 0.1757 1
O O66 1 0.8155 0.6862 0.4416 1
O O67 1 0.8282 0.1731 0.4429 1
O O68 1 0.8745 0.0110 0.8531 1
O O69 1 0.8781 0.5090 0.8501 1
O O70 1 0.9211 0.2792 0.8467 1
O O71 1 0.9258 0.7801 0.8464 1
O O72 1 0.9639 0.8074 0.3356 1
O O73 1 0.9671 0.3073 0.3381 1
O O74 1 0.9701 0.9254 0.6691 1
O O75 1 0.9824 0.4279 0.6649 1
] | 2.252 | 0.017 | 0.4817 | 0.0232 |
MP | Li2ZrN2 | data_[Li2Zr1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.2973]
_cell_length_b [3.2973]
_cell_length_c [5.4943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li2ZrN2]
_chemical_formula_sum '[Li2 Zr1 N2]'
_cell_volume [51.7319]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.6189 1
Zr Zr1 1 0.0000 0.0000 0.0000 1
N N2 2 0.3333 0.6667 0.2241 1
] | 1.562 | 0.0 | 0.402 | 0.0 |
MP | Cs4U3Si4O17 | data_[Cs8U6Si8O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.6901]
_cell_length_b [7.6242]
_cell_length_c [11.9700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs4U3Si4O17]
_chemical_formula_sum '[Cs8 U6 Si8 O34]'
_cell_volume [1017.7930]
_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 4 0.1488 0.0000 0.9205 1
Cs Cs1 4 0.1792 0.0000 0.5177 1
U U2 4 0.0503 0.5000 0.6870 1
U U3 2 0.0000 0.5000 0.0000 1
Si Si4 8 0.1607 0.2064 0.2335 1
O O5 8 0.0908 0.2992 0.3184 1
O O6 8 0.1235 0.2979 0.1036 1
O O7 8 0.1937 0.2952 0.7029 1
O O8 4 0.0942 0.5000 0.8771 1
O O9 4 0.1135 0.0000 0.2139 1
O O10 2 0.0000 0.5000 0.5000 1
] | 0.024 | 0.0 | 0.0212 | 0.0 |
MP | Li3PO4 | data_[Li12P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6150]
_cell_length_b [6.1768]
_cell_length_c [5.0011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li3PO4]
_chemical_formula_sum '[Li12 P4 O16]'
_cell_volume [327.9065]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1636 0.5017 0.3021 1
Li Li1 4 0.0747 0.2500 0.7031 1
P P2 4 0.0888 0.7500 0.8063 1
O O3 8 0.1586 0.5438 0.7037 1
O O4 4 0.0493 0.2500 0.2972 1
O O5 4 0.0896 0.7500 0.1183 1
] | 5.796 | 0.002 | 0.7103 | 0.0042 |
MP | Na5Bi2P(CO4)4 | data_[Na40Bi16P8C32O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
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 [F222]
_cell_length_a [14.5800]
_cell_length_b [14.6709]
_cell_length_c [14.9280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [22]
_chemical_formula_structural [Na5Bi2P(CO4)4]
_chemical_formula_sum '[Na40 Bi16 P8 C32 O128]'
_cell_volume [3193.1194]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.1904 0.5000 1
Na Na1 8 0.0555 0.2500 0.7500 1
Na Na2 8 0.1912 0.0000 0.5000 1
Na Na3 8 0.2500 0.0561 0.7500 1
Na Na4 8 0.2500 0.2500 0.5574 1
Bi Bi5 16 0.1230 0.1239 0.1292 1
P P6 4 0.0000 0.0000 0.5000 1
P P7 4 0.2500 0.2500 0.7500 1
C C8 16 0.1003 0.0996 0.9066 1
C C9 16 0.1540 0.1555 0.3465 1
O O10 16 0.0351 0.1602 0.9000 1
O O11 16 0.0632 0.0630 0.5581 1
O O12 16 0.0959 0.3429 0.2193 1
O O13 16 0.1071 0.0354 0.8473 1
O O14 16 0.1490 0.2179 0.4087 1
O O15 16 0.1592 0.1050 0.9720 1
O O16 16 0.1886 0.1888 0.6891 1
O O17 16 0.2176 0.0932 0.3503 1
] | 0.002 | 0.076 | 0.0029 | 0.0752 |
MP | LiFeF3 | data_[Li18Fe18F54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.8376]
_cell_length_b [5.8376]
_cell_length_c [35.4838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li18 Fe18 F54]'
_cell_volume [1047.1869]
_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 0.0000 0.3172 0.7500 1
Fe Fe1 12 0.0000 0.0000 0.1555 1
Fe Fe2 6 0.0000 0.0000 0.0000 1
F F3 36 0.0097 0.3667 0.3572 1
F F4 12 0.0000 0.0000 0.0940 1
F F5 6 0.0000 0.0000 0.2500 1
] | 3.566 | 0.213 | 0.5897 | 0.1634 |
MP | HoCrO4 | data_[Ho4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.1844]
_cell_length_b [7.1844]
_cell_length_c [6.2725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [HoCrO4]
_chemical_formula_sum '[Ho4 Cr4 O16]'
_cell_volume [323.7634]
_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 4 0.0000 0.0000 0.0000 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1846 0.3246 1
] | 0.297 | 0.0 | 0.1437 | 0.0 |
MP | Ba2ZnF6 | data_[Ba4Zn2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2004]
_cell_length_b [4.2004]
_cell_length_c [16.3388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba2ZnF6]
_chemical_formula_sum '[Ba4 Zn2 F12]'
_cell_volume [288.2738]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.1518 1
Zn Zn1 2 0.0000 0.0000 0.5000 1
F F2 4 0.0000 0.0000 0.3794 1
F F3 4 0.0000 0.5000 0.0000 1
F F4 4 0.0000 0.5000 0.2500 1
] | 4.732 | 0.027 | 0.6594 | 0.0335 |
MP | KSm2CuS4 | data_[K4Sm8Cu4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0304]
_cell_length_b [13.7745]
_cell_length_c [13.9242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KSm2CuS4]
_chemical_formula_sum '[K4 Sm8 Cu4 S16]'
_cell_volume [773.0249]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1083 0.2500 1
Sm Sm1 8 0.0000 0.3655 0.0628 1
Cu Cu2 4 0.0000 0.1622 0.7500 1
S S3 8 0.0000 0.2628 0.6137 1
S S4 4 0.0000 0.0000 0.0000 1
S S5 4 0.0000 0.4305 0.2500 1
] | 1.013 | 0.0 | 0.3172 | 0.0 |
MP | Na3B2PO5F4 | data_[Na12B8P4O20F16]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6158]
_cell_length_b [12.3327]
_cell_length_c [9.9413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3625]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3B2PO5F4]
_chemical_formula_sum '[Na12 B8 P4 O20 F16]'
_cell_volume [713.7495]
_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 0.1689 0.0794 0.8366 1
Na Na1 4 0.1695 0.1430 0.4590 1
Na Na2 4 0.2978 0.7303 0.4111 1
B B3 4 0.3318 0.5650 0.1288 1
B B4 4 0.3419 0.5531 0.6952 1
P P5 4 0.2753 0.1612 0.1898 1
O O6 4 0.1113 0.2347 0.2127 1
O O7 4 0.1840 0.0392 0.1688 1
O O8 4 0.3272 0.1914 0.0613 1
O O9 4 0.4347 0.0392 0.6749 1
O O10 4 0.4906 0.6548 0.1499 1
F F11 4 0.1610 0.5644 0.9704 1
F F12 4 0.2022 0.5915 0.2119 1
F F13 4 0.2276 0.6472 0.7108 1
F F14 4 0.3648 0.5708 0.5576 1
] | 5.615 | 0.0 | 0.7023 | 0.0 |
MP | Re2O7 | data_[Re16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.5584]
_cell_length_b [12.7407]
_cell_length_c [15.5660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Re2O7]
_chemical_formula_sum '[Re16 O56]'
_cell_volume [1102.3439]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 4 0.0625 0.2679 0.3635 1
Re Re1 4 0.0667 0.0238 0.6304 1
Re Re2 4 0.1724 0.4745 0.6435 1
Re Re3 4 0.1859 0.7200 0.3633 1
O O4 4 0.0022 0.2444 0.2279 1
O O5 4 0.0124 0.0540 0.5242 1
O O6 4 0.0155 0.2865 0.4718 1
O O7 4 0.0166 0.9968 0.7645 1
O O8 4 0.0341 0.5133 0.5496 1
O O9 4 0.0458 0.7620 0.4559 1
O O10 4 0.0542 0.2087 0.8506 1
O O11 4 0.0730 0.4511 0.1564 1
O O12 4 0.2230 0.4158 0.8697 1
O O13 4 0.2325 0.6604 0.1391 1
O O14 4 0.2359 0.0800 0.1218 1
O O15 4 0.2362 0.8716 0.1609 1
O O16 4 0.2381 0.6264 0.8391 1
O O17 4 0.2447 0.8381 0.8626 1
] | 2.729 | 0.0 | 0.5259 | 0.0 |
MP | K4CO4 | data_[K8C2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.8110]
_cell_length_b [5.7063]
_cell_length_c [5.6791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5756]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [K4CO4]
_chemical_formula_sum '[K8 C2 O8]'
_cell_volume [316.0210]
_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 0.1371 0.3760 0.8671 1
K K1 4 0.1509 0.9638 0.4820 1
C C2 2 0.0000 0.7429 0.0000 1
O O3 4 0.0836 0.8855 0.9191 1
O O4 4 0.0900 0.5946 0.2143 1
] | 2.035 | 0.189 | 0.459 | 0.1497 |
MP | LiFe2(CO3)4 | data_[Li2Fe4C8O24]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.3547]
_cell_length_b [9.6757]
_cell_length_c [8.5058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiFe2(CO3)4]
_chemical_formula_sum '[Li2 Fe4 C8 O24]'
_cell_volume [573.3189]
_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 0.2558 0.9139 0.8939 1
Fe Fe1 2 0.1805 0.6497 0.6705 1
Fe Fe2 2 0.2899 0.3457 0.8158 1
C C3 2 0.0002 0.4018 0.4793 1
C C4 2 0.0132 0.9968 0.1093 1
C C5 2 0.4839 0.6150 0.9998 1
C C6 2 0.4949 0.9854 0.3833 1
O O7 2 0.0111 0.5944 0.7924 1
O O8 2 0.0353 0.5312 0.4799 1
O O9 2 0.0814 0.3191 0.6000 1
O O10 2 0.0950 0.3855 0.9143 1
O O11 2 0.1249 0.8483 0.6533 1
O O12 2 0.1371 0.0081 0.0383 1
O O13 2 0.3657 0.9767 0.4512 1
O O14 2 0.3694 0.7013 0.9013 1
O O15 2 0.3724 0.1585 0.8768 1
O O16 2 0.4146 0.6009 0.6139 1
O O17 2 0.4660 0.4821 0.9831 1
O O18 2 0.4686 0.3748 0.6879 1
] | 0.098 | 0.081 | 0.0634 | 0.079 |
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