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 | K(SnSe2)2 | data_[K4Sn8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.6352]
_cell_length_b [19.4259]
_cell_length_c [7.6158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [K(SnSe2)2]
_chemical_formula_sum '[K4 Sn8 Se16]'
_cell_volume [977.0390]
_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 0.1878 0.1570 0.0343 1
Sn Sn1 4 0.1712 0.3116 0.4435 1
Sn Sn2 2 0.0888 0.5000 0.6238 1
Sn Sn3 2 0.1879 0.5000 0.1319 1
Se Se4 4 0.1935 0.3367 0.1228 1
Se Se5 4 0.3044 0.1906 0.5403 1
Se Se6 4 0.3585 0.4024 0.6481 1
Se Se7 2 0.3673 0.0000 0.8785 1
Se Se8 2 0.3723 0.0000 0.3312 1
] | 1.173 | 0.0 | 0.3447 | 0.0 |
MP | H2CN2 | data_[H16C8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9129]
_cell_length_b [12.6048]
_cell_length_c [9.1278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3737]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2CN2]
_chemical_formula_sum '[H16 C8 N16]'
_cell_volume [450.0718]
_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
[
H H0 4 0.1445 0.6852 0.6333 1
H H1 4 0.1479 0.1105 0.9626 1
H H2 4 0.1541 0.1158 0.7742 1
H H3 4 0.1663 0.5513 0.6394 1
C C4 4 0.4927 0.1272 0.2489 1
C C5 4 0.4985 0.6415 0.0007 1
N N6 4 0.0024 0.6158 0.6335 1
N N7 4 0.4021 0.6721 0.1301 1
N N8 4 0.4131 0.0918 0.1330 1
N N9 4 0.4318 0.1214 0.6210 1
] | 4.71 | 0.139 | 0.6582 | 0.1192 |
MP | Rb2U2O7 | data_[Rb4U4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9796]
_cell_length_b [7.5342]
_cell_length_c [8.0616]
_cell_angle_alpha [74.5487]
_cell_angle_beta [89.8269]
_cell_angle_gamma [81.2222]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2U2O7]
_chemical_formula_sum '[Rb4 U4 O14]'
_cell_volume [403.4958]
_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
[
Rb Rb0 2 0.2419 0.5212 0.6212 1
Rb Rb1 2 0.2644 0.5097 0.1217 1
U U2 2 0.0303 0.0063 0.2465 1
U U3 1 0.5000 0.0000 0.0000 1
U U4 1 0.5000 0.0000 0.5000 1
O O5 2 0.0085 0.7320 0.8196 1
O O6 2 0.0634 0.7458 0.3105 1
O O7 2 0.1918 0.9774 0.5595 1
O O8 2 0.1918 0.9789 0.9534 1
O O9 2 0.3654 0.0194 0.2451 1
O O10 2 0.4449 0.2636 0.4517 1
O O11 2 0.4451 0.2638 0.9168 1
] | 1.722 | 0.004 | 0.4226 | 0.0073 |
MP | Cs2PH4Se3O2 | data_[Cs8P4H16Se12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [10.2126]
_cell_length_b [13.0165]
_cell_length_c [8.0337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Cs2PH4Se3O2]
_chemical_formula_sum '[Cs8 P4 H16 Se12 O8]'
_cell_volume [1067.9394]
_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 0.1052 0.6599 0.0000 1
Cs Cs1 2 0.0000 0.0000 0.0000 1
Cs Cs2 2 0.0000 0.0000 0.5000 1
P P3 4 0.1135 0.5089 0.5000 1
H H4 8 0.0514 0.2389 0.3190 1
H H5 8 0.1584 0.1928 0.2003 1
Se Se6 8 0.1872 0.4334 0.2738 1
Se Se7 4 0.1490 0.6787 0.5000 1
O O8 8 0.0759 0.1757 0.2581 1
] | 1.617 | 0.015 | 0.4093 | 0.021 |
MP | LiMnBO3 | data_[Li2Mn2B2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1968]
_cell_length_b [5.2424]
_cell_length_c [6.0506]
_cell_angle_alpha [90.6735]
_cell_angle_beta [113.1650]
_cell_angle_gamma [119.0775]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMnBO3]
_chemical_formula_sum '[Li2 Mn2 B2 O6]'
_cell_volume [128.1550]
_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 0.4369 0.3692 0.6720 1
Mn Mn1 2 0.1610 0.7483 0.7653 1
B B2 2 0.1921 0.9267 0.2630 1
O O3 2 0.0337 0.3024 0.6757 1
O O4 2 0.2471 0.2135 0.2981 1
O O5 2 0.3753 0.8681 0.1742 1
] | 3.007 | 0.007 | 0.5488 | 0.0115 |
MP | Rb2Mo3O11 | data_[Rb8Mo12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.7247]
_cell_length_b [10.1167]
_cell_length_c [15.3678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Rb2Mo3O11]
_chemical_formula_sum '[Rb8 Mo12 O44]'
_cell_volume [1200.9663]
_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 0.0001 0.7312 0.8284 1
Rb Rb1 4 0.0012 0.4756 0.1946 1
Mo Mo2 4 0.0002 0.5739 0.5666 1
Mo Mo3 4 0.2494 0.6571 0.3985 1
Mo Mo4 4 0.2495 0.1572 0.1013 1
O O5 4 0.0000 0.4146 0.5235 1
O O6 4 0.0000 0.3012 0.9050 1
O O7 4 0.0001 0.5441 0.6795 1
O O8 4 0.0001 0.1601 0.0695 1
O O9 4 0.1312 0.1788 0.4298 1
O O10 4 0.2062 0.7171 0.2933 1
O O11 4 0.2063 0.2170 0.2067 1
O O12 4 0.2235 0.0119 0.6171 1
O O13 4 0.2237 0.5117 0.8826 1
O O14 4 0.2368 0.6362 0.5448 1
O O15 4 0.2371 0.1360 0.9553 1
] | 0.477 | 0.164 | 0.1988 | 0.1348 |
MP | Cs2Ba3(P2O7)2 | data_[Cs8Ba12P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.1295]
_cell_length_b [9.7899]
_cell_length_c [19.0510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Cs2Ba3(P2O7)2]
_chemical_formula_sum '[Cs8 Ba12 P16 O56]'
_cell_volume [1702.7255]
_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 0.0820 0.8083 0.3715 1
Cs Cs1 4 0.2314 0.3331 0.6706 1
Ba Ba2 4 0.0646 0.9695 0.9930 1
Ba Ba3 4 0.0842 0.8505 0.6154 1
Ba Ba4 4 0.2491 0.3311 0.3378 1
P P5 4 0.0191 0.1278 0.4900 1
P P6 4 0.1036 0.0413 0.7856 1
P P7 4 0.1209 0.0446 0.2050 1
P P8 4 0.2132 0.4097 0.0049 1
O O9 4 0.0065 0.5148 0.7743 1
O O10 4 0.0330 0.5096 0.2696 1
O O11 4 0.0338 0.6952 0.9417 1
O O12 4 0.0454 0.2340 0.4324 1
O O13 4 0.0872 0.1817 0.8191 1
O O14 4 0.1130 0.2858 0.9952 1
O O15 4 0.1132 0.9247 0.8394 1
O O16 4 0.1169 0.5345 0.0410 1
O O17 4 0.1444 0.0257 0.5007 1
O O18 4 0.1481 0.0098 0.1272 1
O O19 4 0.1674 0.6104 0.5607 1
O O20 4 0.1750 0.1904 0.2206 1
O O21 4 0.2240 0.5359 0.4357 1
O O22 4 0.2319 0.9422 0.2489 1
] | 4.893 | 0.004 | 0.6677 | 0.0073 |
MP | Ca2AlH10BrO8 | data_[Ca2Al1H10Br1O8]
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
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7763]
_cell_length_b [5.8218]
_cell_length_c [9.1147]
_cell_angle_alpha [89.8311]
_cell_angle_beta [71.7915]
_cell_angle_gamma [60.3276]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2AlH10BrO8]
_chemical_formula_sum '[Ca2 Al1 H10 Br1 O8]'
_cell_volume [248.6747]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3821 0.3088 0.9259 1
Al Al1 1 0.0000 0.0000 0.0000 1
H H2 2 0.0016 0.2651 0.2181 1
H H3 2 0.0474 0.7339 0.2191 1
H H4 2 0.2756 0.7397 0.4243 1
H H5 2 0.4407 0.2858 0.5751 1
H H6 2 0.4835 0.7860 0.7819 1
Br Br7 1 0.0000 0.5000 0.5000 1
O O8 2 0.0220 0.7102 0.8829 1
O O9 2 0.1730 0.7333 0.1187 1
O O10 2 0.3840 0.9070 0.8826 1
O O11 2 0.4249 0.7782 0.3688 1
] | 4.076 | 0.001 | 0.6224 | 0.0024 |
MP | K2RbAsI6 | data_[K8Rb4As4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.6404]
_cell_length_b [12.6404]
_cell_length_c [12.6404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2RbAsI6]
_chemical_formula_sum '[K8 Rb4 As4 I24]'
_cell_volume [2019.6584]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2272 1
] | 2.317 | 0.116 | 0.4881 | 0.104 |
MP | CuBi3PbS6 | data_[Cu2Bi6Pb2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [4.0629]
_cell_length_b [11.6608]
_cell_length_c [11.2137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CuBi3PbS6]
_chemical_formula_sum '[Cu2 Bi6 Pb2 S12]'
_cell_volume [531.2681]
_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
[
Cu Cu0 2 0.0000 0.4880 0.7893 1
Bi Bi1 2 0.0000 0.0880 0.9786 1
Bi Bi2 2 0.0000 0.2603 0.3210 1
Bi Bi3 2 0.0000 0.7742 0.1797 1
Pb Pb4 2 0.0000 0.5874 0.5178 1
S S5 2 0.0000 0.1284 0.5505 1
S S6 2 0.0000 0.2923 0.8589 1
S S7 2 0.0000 0.4705 0.2068 1
S S8 2 0.0000 0.6317 0.9400 1
S S9 2 0.0000 0.7997 0.6300 1
S S10 2 0.0000 0.9629 0.3160 1
] | 0.664 | 0.021 | 0.246 | 0.0275 |
MP | LiMn2F7 | data_[Li4Mn8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.5005]
_cell_length_b [9.9955]
_cell_length_c [9.7253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0901]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiMn2F7]
_chemical_formula_sum '[Li4 Mn8 F28]'
_cell_volume [513.7535]
_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 0.3442 0.7559 0.6629 1
Mn Mn1 4 0.2113 0.4641 0.4314 1
Mn Mn2 4 0.2713 0.0478 0.5764 1
F F3 4 0.0204 0.0854 0.4054 1
F F4 4 0.1250 0.3855 0.0338 1
F F5 4 0.1766 0.1900 0.6674 1
F F6 4 0.2694 0.3171 0.3328 1
F F7 4 0.3793 0.1061 0.9940 1
F F8 4 0.4698 0.4127 0.5967 1
F F9 4 0.4736 0.0327 0.2574 1
] | 1.702 | 0.064 | 0.4201 | 0.0659 |
MP | NdTaTiO6 | data_[Nd4Ta4Ti4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.1115]
_cell_length_b [5.3873]
_cell_length_c [7.5513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NdTaTiO6]
_chemical_formula_sum '[Nd4 Ta4 Ti4 O24]'
_cell_volume [452.0325]
_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 0.0443 0.5442 0.2486 1
Ta Ta1 4 0.1434 0.0382 0.5063 1
Ti Ti2 4 0.1429 0.0355 0.9927 1
O O3 4 0.0254 0.7693 0.9623 1
O O4 4 0.0269 0.7650 0.5383 1
O O5 4 0.1218 0.1595 0.7522 1
O O6 4 0.1432 0.9525 0.2489 1
O O7 4 0.2103 0.3702 0.0599 1
O O8 4 0.2125 0.3749 0.4408 1
] | 3.046 | 0.0 | 0.5518 | 0.0 |
MP | Na5Bi2As(CO4)4 | data_[Na20Bi8As4C16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.4357]
_cell_length_b [10.4495]
_cell_length_c [18.0487]
_cell_angle_alpha [73.7747]
_cell_angle_beta [73.6197]
_cell_angle_gamma [60.3079]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na5Bi2As(CO4)4]
_chemical_formula_sum '[Na20 Bi8 As4 C16 O64]'
_cell_volume [1617.1398]
_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 1 0.0226 0.9096 0.1644 1
Na Na1 1 0.0916 0.5878 0.3398 1
Na Na2 1 0.1053 0.2150 0.4633 1
Na Na3 1 0.2138 0.7146 0.9639 1
Na Na4 1 0.2152 0.1049 0.9637 1
Na Na5 1 0.2846 0.7861 0.5351 1
Na Na6 1 0.4047 0.9168 0.1611 1
Na Na7 1 0.4119 0.5122 0.1570 1
Na Na8 1 0.4768 0.5909 0.3405 1
Na Na9 1 0.5118 0.4118 0.6574 1
Na Na10 1 0.5878 0.0917 0.8398 1
Na Na11 1 0.5900 0.4767 0.8406 1
Na Na12 1 0.6098 0.7128 0.9648 1
Na Na13 1 0.7129 0.6094 0.4648 1
Na Na14 1 0.7144 0.2137 0.4643 1
Na Na15 1 0.7844 0.8976 0.0341 1
Na Na16 1 0.7857 0.2845 0.0352 1
Na Na17 1 0.8975 0.7845 0.5343 1
Na Na18 1 0.9089 0.0233 0.6643 1
Na Na19 1 0.9172 0.4049 0.6606 1
Bi Bi20 1 0.0069 0.4969 0.9995 1
Bi Bi21 1 0.2455 0.7528 0.7518 1
Bi Bi22 1 0.2465 0.2496 0.7481 1
Bi Bi23 1 0.2498 0.2464 0.2483 1
Bi Bi24 1 0.4961 0.0083 0.4993 1
Bi Bi25 1 0.7473 0.7547 0.2503 1
Bi Bi26 1 0.7536 0.7465 0.7508 1
Bi Bi27 1 0.7545 0.2449 0.2522 1
As As28 1 0.1872 0.6876 0.4375 1
As As29 1 0.3143 0.8107 0.0625 1
As As30 1 0.6877 0.1872 0.9375 1
As As31 1 0.8106 0.3144 0.5625 1
C C32 1 0.0783 0.5872 0.1415 1
C C33 1 0.0788 0.1956 0.1364 1
C C34 1 0.1102 0.6109 0.6708 1
C C35 1 0.1954 0.0777 0.6369 1
C C36 1 0.3008 0.4224 0.8577 1
C C37 1 0.3960 0.8873 0.8327 1
C C38 1 0.4192 0.3004 0.3580 1
C C39 1 0.4210 0.9204 0.3608 1
C C40 1 0.5809 0.6969 0.6392 1
C C41 1 0.5878 0.0781 0.6411 1
C C42 1 0.6128 0.1072 0.1707 1
C C43 1 0.6971 0.5811 0.1393 1
C C44 1 0.7989 0.9180 0.3604 1
C C45 1 0.8861 0.3959 0.3329 1
C C46 1 0.9181 0.4233 0.8597 1
C C47 1 0.9194 0.7974 0.8620 1
O O48 1 0.0071 0.6617 0.2000 1
O O49 1 0.0171 0.3839 0.3318 1
O O50 1 0.0263 0.6401 0.0759 1
O O51 1 0.0470 0.7936 0.8583 1
O O52 1 0.0762 0.5958 0.4676 1
O O53 1 0.0865 0.8502 0.4778 1
O O54 1 0.1183 0.7331 0.6688 1
O O55 1 0.1290 0.2585 0.0702 1
O O56 1 0.1357 0.0052 0.6935 1
O O57 1 0.1441 0.9120 0.0307 1
O O58 1 0.1526 0.1370 0.1939 1
O O59 1 0.1869 0.2013 0.6446 1
O O60 1 0.2004 0.4642 0.1488 1
O O61 1 0.2268 0.7080 0.3361 1
O O62 1 0.2284 0.4833 0.6773 1
O O63 1 0.2309 0.4838 0.9200 1
O O64 1 0.2618 0.0266 0.5706 1
O O65 1 0.2809 0.0173 0.8327 1
O O66 1 0.2847 0.7735 0.1636 1
O O67 1 0.3034 0.0488 0.3556 1
O O68 1 0.3060 0.2974 0.8534 1
O O69 1 0.3497 0.3636 0.2979 1
O O70 1 0.3593 0.5967 0.4684 1
O O71 1 0.3650 0.2319 0.4198 1
O O72 1 0.3661 0.4878 0.7989 1
O O73 1 0.3826 0.7695 0.8332 1
O O74 1 0.4144 0.9127 0.0289 1
O O75 1 0.4145 0.6441 0.0270 1
O O76 1 0.4567 0.6908 0.6447 1
O O77 1 0.4759 0.8632 0.4259 1
O O78 1 0.4849 0.1095 0.1768 1
O O79 1 0.4861 0.8475 0.3021 1
O O80 1 0.5146 0.1483 0.7007 1
O O81 1 0.5276 0.8726 0.8340 1
O O82 1 0.5398 0.1311 0.5750 1
O O83 1 0.5423 0.3067 0.3551 1
O O84 1 0.5958 0.0763 0.9676 1
O O85 1 0.5963 0.3592 0.9684 1
O O86 1 0.6209 0.2284 0.1697 1
O O87 1 0.6339 0.7625 0.5747 1
O O88 1 0.6395 0.5100 0.1986 1
O O89 1 0.6439 0.4150 0.5271 1
O O90 1 0.6532 0.6353 0.6981 1
O O91 1 0.6884 0.7073 0.1445 1
O O92 1 0.7087 0.2267 0.8360 1
O O93 1 0.7127 0.9546 0.6478 1
O O94 1 0.7348 0.9811 0.1662 1
O O95 1 0.7384 0.9746 0.4247 1
O O96 1 0.7615 0.5279 0.0740 1
O O97 1 0.7686 0.5267 0.3333 1
O O98 1 0.7732 0.2847 0.6636 1
O O99 1 0.7899 0.5437 0.8583 1
O O100 1 0.8068 0.7900 0.3586 1
O O101 1 0.8501 0.8607 0.8019 1
O O102 1 0.8502 0.0864 0.9778 1
O O103 1 0.8503 0.9871 0.2975 1
O O104 1 0.8604 0.7363 0.9263 1
O O105 1 0.8709 0.2791 0.3353 1
O O106 1 0.9121 0.1444 0.5304 1
O O107 1 0.9128 0.4143 0.5289 1
O O108 1 0.9539 0.1882 0.1441 1
O O109 1 0.9740 0.3644 0.9242 1
O O110 1 0.9834 0.6201 0.6667 1
O O111 1 0.9883 0.3650 0.7967 1
] | 0.533 | 0.086 | 0.2138 | 0.0827 |
MP | C(Se2Br)2 | data_[C4Se16Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [21.4800]
_cell_length_b [4.9063]
_cell_length_c [8.7108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [C(Se2Br)2]
_chemical_formula_sum '[C4 Se16 Br8]'
_cell_volume [917.9947]
_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
[
Se Se0 4 0.0794 0.2855 0.5750 1
Se Se1 4 0.0922 0.3951 0.9460 1
C C2 4 0.1219 0.4191 0.7467 1
Se Se3 4 0.1882 0.6250 0.0127 1
Se Se4 4 0.1989 0.5932 0.7376 1
Br Br5 4 0.0078 0.8666 0.2539 1
Br Br6 4 0.1731 0.4625 0.4105 1
] | 1.6 | 0.0 | 0.4071 | 0.0 |
MP | ZnAg2GeO4 | data_[Zn2Ag4Ge2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.6377]
_cell_length_b [5.6864]
_cell_length_c [9.1028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.6941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [ZnAg2GeO4]
_chemical_formula_sum '[Zn2 Ag4 Ge2 O8]'
_cell_volume [230.9130]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.9983 0.1888 0.9989 1
Ag Ag1 2 0.5101 0.1949 0.5039 1
Ag Ag2 2 0.7388 0.3049 0.2432 1
Ge Ge3 2 0.2505 0.3134 0.7495 1
O O4 2 0.1371 0.3858 0.2180 1
O O5 2 0.2957 0.2029 0.9486 1
O O6 2 0.5962 0.2933 0.7833 1
O O7 2 0.9713 0.1488 0.5467 1
] | 0.267 | 0.031 | 0.1333 | 0.0374 |
MP | LiP(WO4)2 | data_[Li2P2W4O16]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8047]
_cell_length_b [5.4440]
_cell_length_c [9.2283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiP(WO4)2]
_chemical_formula_sum '[Li2 P2 W4 O16]'
_cell_volume [336.9355]
_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 0.2970 0.7500 0.3758 1
P P1 2 0.2218 0.2500 0.6231 1
W W2 2 0.0509 0.2500 0.2516 1
W W3 2 0.3580 0.7500 0.0889 1
O O4 4 0.1112 0.0157 0.6547 1
O O5 4 0.2219 0.5102 0.1999 1
O O6 2 0.1372 0.7500 0.9188 1
O O7 2 0.2427 0.2500 0.4569 1
O O8 2 0.4390 0.2500 0.7073 1
O O9 2 0.5000 0.0000 0.0000 1
] | 0.395 | 0.078 | 0.1751 | 0.0768 |
MP | Na3LiFe4(SiO3)8 | data_[Na3Li1Fe4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.3636]
_cell_length_b [8.8654]
_cell_length_c [9.5956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8915]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Na3LiFe4(SiO3)8]
_chemical_formula_sum '[Na3 Li1 Fe4 Si8 O24]'
_cell_volume [442.9276]
_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 0.0000 0.2033 0.5000 1
Na Na1 1 0.0000 0.2967 0.0000 1
Na Na2 1 0.5000 0.7036 0.0000 1
Li Li3 1 0.5000 0.7819 0.5000 1
Fe Fe4 1 0.0000 0.6028 0.5000 1
Fe Fe5 1 0.0000 0.9002 0.0000 1
Fe Fe6 1 0.5000 0.0999 0.0000 1
Fe Fe7 1 0.5000 0.4001 0.5000 1
Si Si8 2 0.1994 0.5908 0.2099 1
Si Si9 2 0.2015 0.9103 0.7068 1
Si Si10 2 0.3010 0.0880 0.2924 1
Si Si11 2 0.3021 0.4108 0.7904 1
O O12 2 0.0794 0.9942 0.3525 1
O O13 2 0.0810 0.5059 0.8501 1
O O14 2 0.1915 0.7562 0.1391 1
O O15 2 0.2038 0.7453 0.6355 1
O O16 2 0.2248 0.4218 0.6140 1
O O17 2 0.2262 0.0782 0.1154 1
O O18 2 0.2753 0.9210 0.8837 1
O O19 2 0.2797 0.5860 0.3868 1
O O20 2 0.3078 0.2446 0.8599 1
O O21 2 0.3080 0.2555 0.3600 1
O O22 2 0.4172 0.4948 0.1484 1
O O23 2 0.4215 0.0025 0.6445 1
] | 2.767 | 0.007 | 0.5292 | 0.0115 |
MP | Na2P3HO9 | data_[Na4P6H2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7886]
_cell_length_b [7.2691]
_cell_length_c [7.8567]
_cell_angle_alpha [92.3176]
_cell_angle_beta [102.5258]
_cell_angle_gamma [90.0033]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2P3HO9]
_chemical_formula_sum '[Na4 P6 H2 O18]'
_cell_volume [378.1488]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0879 0.6535 0.8532 1
Na Na1 2 0.4151 0.3571 0.1546 1
P P2 2 0.0954 0.1615 0.7776 1
P P3 2 0.2331 0.6378 0.4478 1
P P4 2 0.4633 0.8302 0.2240 1
H H5 2 0.2036 0.0203 0.1784 1
O O6 2 0.0091 0.9784 0.8114 1
O O7 2 0.0348 0.7686 0.4045 1
O O8 2 0.1248 0.3107 0.9189 1
O O9 2 0.2061 0.4720 0.3261 1
O O10 2 0.2843 0.6226 0.6406 1
O O11 2 0.3053 0.1157 0.7158 1
O O12 2 0.3602 0.0197 0.1792 1
O O13 2 0.4102 0.7727 0.4020 1
O O14 2 0.4148 0.6848 0.0810 1
] | 5.265 | 0.005 | 0.6861 | 0.0088 |
MP | Al2Si3H8(NO5)2 | data_[Al8Si12H32N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [12.9959]
_cell_length_b [6.5984]
_cell_length_c [13.0064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7429]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Al2Si3H8(NO5)2]
_chemical_formula_sum '[Al8 Si12 H32 N8 O40]'
_cell_volume [1115.2367]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.1226 0.3803 0.8084 1
Al Al1 2 0.1906 0.6328 0.3775 1
Al Al2 2 0.3131 0.6331 0.1177 1
Al Al3 2 0.3822 0.3821 0.6884 1
Si Si4 2 0.1146 0.8749 0.1863 1
Si Si5 2 0.1867 0.6250 0.6147 1
Si Si6 2 0.2429 0.2474 0.2405 1
Si Si7 2 0.2577 0.9965 0.7399 1
Si Si8 2 0.3114 0.6218 0.8802 1
Si Si9 2 0.3820 0.8732 0.3081 1
H H10 2 0.0041 0.1295 0.4838 1
H H11 2 0.0174 0.8620 0.9953 1
H H12 2 0.0286 0.2852 0.1215 1
H H13 2 0.0626 0.9700 0.8839 1
H H14 2 0.0843 0.9877 0.4105 1
H H15 2 0.0951 0.7302 0.9142 1
H H16 2 0.1152 0.2299 0.4318 1
H H17 2 0.1222 0.0598 0.5305 1
H H18 2 0.3772 0.2232 0.0556 1
H H19 2 0.3862 0.0126 0.9808 1
H H20 2 0.4003 0.2450 0.9271 1
H H21 2 0.4197 0.5126 0.4050 1
H H22 2 0.4521 0.9802 0.6198 1
H H23 2 0.4686 0.2757 0.3883 1
H H24 2 0.4941 0.1505 0.0053 1
H H25 2 0.4980 0.4096 0.4967 1
N N26 2 0.0356 0.8390 0.9178 1
N N27 2 0.0815 0.1038 0.4656 1
N N28 2 0.4141 0.1571 0.9926 1
N N29 2 0.4837 0.4182 0.4172 1
O O30 2 0.0005 0.3643 0.8662 1
O O31 2 0.1114 0.4940 0.6875 1
O O32 2 0.1149 0.8080 0.3073 1
O O33 2 0.1336 0.6319 0.4996 1
O O34 2 0.1512 0.1175 0.1797 1
O O35 2 0.1780 0.1375 0.8038 1
O O36 2 0.1864 0.3866 0.3264 1
O O37 2 0.1897 0.7356 0.1184 1
O O38 2 0.1905 0.8660 0.6540 1
O O39 2 0.1915 0.5498 0.8904 1
O O40 2 0.3024 0.5344 0.6123 1
O O41 2 0.3085 0.3742 0.1556 1
O O42 2 0.3167 0.8435 0.8219 1
O O43 2 0.3199 0.7142 0.3813 1
O O44 2 0.3214 0.0932 0.3026 1
O O45 2 0.3475 0.1225 0.6805 1
O O46 2 0.3668 0.6521 0.9932 1
O O47 2 0.3771 0.4506 0.8194 1
O O48 2 0.3970 0.7779 0.1945 1
O O49 2 0.4938 0.9168 0.3642 1
] | 4.913 | 0.0 | 0.6687 | 0.0 |
MP | Fe25Si11O48 | data_[Fe50Si22O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2416]
_cell_length_b [17.7384]
_cell_length_c [10.2356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4658]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Fe25Si11O48]
_chemical_formula_sum '[Fe50 Si22 O96]'
_cell_volume [1753.2126]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0190 0.1680 0.5615 1
Fe Fe1 4 0.0190 0.0841 0.8144 1
Fe Fe2 4 0.0191 0.0844 0.3101 1
Fe Fe3 4 0.0203 0.4161 0.3129 1
Fe Fe4 4 0.0207 0.3335 0.0635 1
Fe Fe5 4 0.0213 0.2487 0.8103 1
Fe Fe6 4 0.0221 0.2501 0.3129 1
Fe Fe7 4 0.0233 0.4153 0.8140 1
Fe Fe8 4 0.2703 0.3338 0.3129 1
Fe Fe9 4 0.2718 0.1682 0.8140 1
Fe Fe10 2 0.0229 0.0000 0.0661 1
Fe Fe11 2 0.0234 0.5000 0.5607 1
Fe Fe12 2 0.2080 0.0000 0.6247 1
Fe Fe13 2 0.2670 0.5000 0.8102 1
Fe Fe14 2 0.2720 0.0000 0.3098 1
Si Si15 4 0.2083 0.1672 0.1249 1
Si Si16 4 0.2084 0.3332 0.6249 1
Si Si17 4 0.3334 0.3334 0.9998 1
Si Si18 4 0.3336 0.1669 0.4999 1
Si Si19 2 0.2085 0.5000 0.1253 1
Si Si20 2 0.3329 0.5000 0.5001 1
Si Si21 2 0.3333 0.0000 0.0004 1
O O22 4 0.1429 0.0883 0.6914 1
O O23 4 0.1494 0.0902 0.1798 1
O O24 4 0.1497 0.2576 0.6835 1
O O25 4 0.1502 0.3335 0.4514 1
O O26 4 0.1504 0.2441 0.1836 1
O O27 4 0.1506 0.1684 0.9528 1
O O28 4 0.1507 0.4228 0.1826 1
O O29 4 0.1536 0.4105 0.6843 1
O O30 4 0.1595 0.3338 0.9419 1
O O31 4 0.1605 0.1672 0.4418 1
O O32 4 0.3806 0.3320 0.6833 1
O O33 4 0.3821 0.1669 0.1828 1
O O34 4 0.3898 0.4231 0.4417 1
O O35 4 0.3907 0.4109 0.9420 1
O O36 4 0.3908 0.2562 0.9422 1
O O37 4 0.3912 0.3335 0.1730 1
O O38 4 0.3915 0.0904 0.4420 1
O O39 4 0.3915 0.1669 0.6731 1
O O40 4 0.3915 0.2444 0.4415 1
O O41 4 0.3916 0.0770 0.9432 1
O O42 2 0.1417 0.0000 0.4261 1
O O43 2 0.1523 0.5000 0.9520 1
O O44 2 0.1585 0.5000 0.4417 1
O O45 2 0.1602 0.0000 0.9439 1
O O46 2 0.3809 0.5000 0.1805 1
O O47 2 0.3892 0.5000 0.6732 1
O O48 2 0.3917 0.0000 0.1745 1
O O49 2 0.4087 0.0000 0.6927 1
] | 0.044 | 0.053 | 0.0341 | 0.0569 |
MP | V2Cu(PO4)3 | data_[V12Cu6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.6072]
_cell_length_b [8.6072]
_cell_length_c [21.1527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [V2Cu(PO4)3]
_chemical_formula_sum '[V12 Cu6 P18 O72]'
_cell_volume [1357.1347]
_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
[
V V0 12 0.0000 0.0000 0.1423 1
Cu Cu1 6 0.0000 0.0000 0.0000 1
P P2 18 0.0000 0.2900 0.7500 1
O O3 36 0.0079 0.1938 0.6898 1
O O4 36 0.0234 0.1878 0.4186 1
] | 0.019 | 0.014 | 0.0176 | 0.0199 |
MP | Mg(BeAs)2 | data_[Mg1Be2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Be 1.5700 1.0500 0.5900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7964]
_cell_length_b [3.7964]
_cell_length_c [6.4639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg(BeAs)2]
_chemical_formula_sum '[Mg1 Be2 As2]'
_cell_volume [80.6820]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Be Be1 2 0.3333 0.6667 0.6254 1
As As2 2 0.3333 0.6667 0.2642 1
] | 0.404 | 0.0 | 0.1778 | 0.0 |
MP | Li7V5O12 | data_[Li14V10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.2359]
_cell_length_b [8.7188]
_cell_length_c [9.6556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1523]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li7V5O12]
_chemical_formula_sum '[Li14 V10 O24]'
_cell_volume [436.3357]
_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 0.2344 0.9113 0.2442 1
Li Li1 4 0.2434 0.0900 0.7551 1
Li Li2 2 0.0000 0.0806 0.0000 1
Li Li3 2 0.0000 0.2472 0.5000 1
Li Li4 2 0.0000 0.7573 0.0000 1
V V5 4 0.2459 0.2433 0.2386 1
V V6 2 0.0000 0.4246 0.0000 1
V V7 2 0.0000 0.5757 0.5000 1
V V8 2 0.0000 0.9175 0.5000 1
O O9 4 0.0930 0.2598 0.8667 1
O O10 4 0.0941 0.7466 0.3716 1
O O11 4 0.1304 0.5935 0.8705 1
O O12 4 0.1440 0.0829 0.3778 1
O O13 4 0.1498 0.4098 0.3792 1
O O14 4 0.1544 0.9114 0.8785 1
] | 1.157 | 0.035 | 0.3421 | 0.0411 |
MP | TaNbO5 | data_[Ta4Nb4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4797]
_cell_length_b [5.7747]
_cell_length_c [7.2500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TaNbO5]
_chemical_formula_sum '[Ta4 Nb4 O20]'
_cell_volume [522.4835]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.1543 0.2500 0.5312 1
Nb Nb1 4 0.0565 0.7500 0.8499 1
O O2 8 0.1203 0.5089 0.6681 1
O O3 4 0.0000 0.0000 0.0000 1
O O4 4 0.0746 0.2500 0.3128 1
O O5 4 0.1982 0.7500 0.9778 1
] | 2.495 | 0.046 | 0.5051 | 0.0509 |
MP | K2SmCuCl6 | data_[K8Sm4Cu4Cl24]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4622]
_cell_length_b [10.4622]
_cell_length_c [10.4622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2SmCuCl6]
_chemical_formula_sum '[K8 Sm4 Cu4 Cl24]'
_cell_volume [1145.1775]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Sm Sm1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2571 1
] | 2.379 | 0.083 | 0.4942 | 0.0805 |
MP | AsSe6IF6 | data_[As2Se12I2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.3361]
_cell_length_b [7.1678]
_cell_length_c [11.9542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2507]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [AsSe6IF6]
_chemical_formula_sum '[As2 Se12 I2 F12]'
_cell_volume [691.0316]
_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
[
As As0 2 0.0000 0.0000 0.0000 1
Se Se1 4 0.2371 0.4275 0.8832 1
Se Se2 4 0.3321 0.2565 0.3849 1
Se Se3 4 0.4439 0.2405 0.8907 1
I I4 2 0.5000 0.2788 0.2500 1
F F5 4 0.0487 0.2130 0.0881 1
F F6 4 0.0707 0.0939 0.8990 1
F F7 4 0.2033 0.0857 0.6080 1
] | 1.577 | 0.0 | 0.404 | 0.0 |
MP | KSr2Si4O10F | data_[K4Sr8Si16O40F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
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 [11.6200]
_cell_length_b [8.6099]
_cell_length_c [13.0241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4414]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KSr2Si4O10F]
_chemical_formula_sum '[K4 Sr8 Si16 O40 F4]'
_cell_volume [1087.3117]
_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 0.1077 0.2167 0.0741 1
Sr Sr1 4 0.4174 0.2168 0.9596 1
Sr Sr2 4 0.4333 0.0194 0.7211 1
Si Si3 4 0.1244 0.5338 0.2430 1
Si Si4 4 0.1913 0.5257 0.9146 1
Si Si5 4 0.2466 0.6593 0.7309 1
Si Si6 4 0.2549 0.6242 0.5040 1
O O7 4 0.0263 0.5417 0.8603 1
O O8 4 0.1252 0.5621 0.3695 1
O O9 4 0.1269 0.7061 0.1886 1
O O10 4 0.2025 0.5833 0.5963 1
O O11 4 0.2124 0.5222 0.7991 1
O O12 4 0.2467 0.0752 0.7639 1
O O13 4 0.2656 0.6847 0.9982 1
O O14 4 0.2664 0.1210 0.5027 1
O O15 4 0.3994 0.5434 0.5470 1
O O16 4 0.4035 0.7181 0.8106 1
F F17 4 0.4271 0.1832 0.2885 1
] | 4.859 | 0.0 | 0.666 | 0.0 |
MP | AlHO2 | data_[Al2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.8215]
_cell_length_b [3.9083]
_cell_length_c [3.8990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [AlHO2]
_chemical_formula_sum '[Al2 H2 O4]'
_cell_volume [58.2332]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.2387 0.2762 1
H H1 2 0.5000 0.4504 0.0567 1
O O2 2 0.0000 0.2460 0.7692 1
O O3 2 0.5000 0.2823 0.2560 1
] | 4.721 | 0.23 | 0.6588 | 0.1727 |
MP | Ba3(BO3)2 | data_[Ba18B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.5979]
_cell_length_b [9.5979]
_cell_length_c [13.9175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba3(BO3)2]
_chemical_formula_sum '[Ba18 B12 O36]'
_cell_volume [1110.3194]
_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
[
Ba Ba0 18 0.0000 0.3485 0.7500 1
B B1 12 0.0000 0.0000 0.1154 1
O O2 36 0.0064 0.1492 0.8851 1
] | 4.447 | 0.0 | 0.6439 | 0.0 |
MP | Al6W5N16 | data_[Al12W10N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [9.0752]
_cell_length_b [9.0752]
_cell_length_c [9.0752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Al6W5N16]
_chemical_formula_sum '[Al12 W10 N32]'
_cell_volume [747.4171]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 12 0.0000 0.2500 0.5000 1
W W1 8 0.2371 0.2371 0.7629 1
W W2 2 0.0000 0.0000 0.0000 1
N N3 24 0.1039 0.3501 0.6499 1
N N4 8 0.1185 0.1185 0.8815 1
] | 2.237 | 0.155 | 0.4802 | 0.1293 |
MP | Mn(InTe2)2 | data_[Mn2In4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.3112]
_cell_length_b [6.3112]
_cell_length_c [12.5484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Mn(InTe2)2]
_chemical_formula_sum '[Mn2 In4 Te8]'
_cell_volume [499.8237]
_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
[
Mn Mn0 2 0.0000 0.5000 0.2500 1
In In1 2 0.0000 0.0000 0.0000 1
In In2 2 0.0000 0.5000 0.7500 1
Te Te3 8 0.2185 0.2334 0.3830 1
] | 0.344 | 0.0 | 0.1593 | 0.0 |
MP | Mg(InS2)2 | data_[Mg4In8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3900]
_cell_length_b [3.7276]
_cell_length_c [12.6738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg(InS2)2]
_chemical_formula_sum '[Mg4 In8 S16]'
_cell_volume [585.3417]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.1246 0.7500 0.5746 1
In In1 4 0.1094 0.2500 0.9129 1
In In2 4 0.1452 0.2500 0.2978 1
S S3 4 0.0253 0.7500 0.3905 1
S S4 4 0.0322 0.2500 0.1183 1
S S5 4 0.2145 0.2500 0.7351 1
S S6 4 0.2493 0.2500 0.4772 1
] | 1.013 | 0.115 | 0.3172 | 0.1033 |
MP | Dy2Ge2O7 | data_[Dy8Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.9516]
_cell_length_b [8.3143]
_cell_length_c [5.2913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Dy2Ge2O7]
_chemical_formula_sum '[Dy8 Ge8 O28]'
_cell_volume [613.7820]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 8 0.1246 0.5146 0.3369 1
Ge Ge1 4 0.0493 0.2500 0.8694 1
Ge Ge2 4 0.1865 0.7500 0.8677 1
O O3 8 0.0499 0.0717 0.6944 1
O O4 8 0.2363 0.5721 0.9948 1
O O5 4 0.0826 0.7500 0.0782 1
O O6 4 0.1076 0.2500 0.1644 1
O O7 4 0.1552 0.7500 0.5488 1
] | 3.562 | 0.029 | 0.5894 | 0.0354 |
MP | Ba5B4(O5F)2 | data_[Ba20B16O40F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.0323]
_cell_length_b [7.1990]
_cell_length_c [8.7335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2631]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba5B4(O5F)2]
_chemical_formula_sum '[Ba20 B16 O40 F8]'
_cell_volume [1316.7766]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0854 0.1164 0.6081 1
Ba Ba1 8 0.2004 0.3869 0.3055 1
Ba Ba2 4 0.0000 0.4450 0.2500 1
B B3 8 0.0941 0.3184 0.9944 1
B B4 8 0.1878 0.1315 0.9166 1
O O5 8 0.0415 0.2346 0.9194 1
O O6 8 0.0963 0.4992 0.0420 1
O O7 8 0.1497 0.2017 0.0337 1
O O8 8 0.1873 0.2360 0.7854 1
O O9 8 0.2198 0.0308 0.4434 1
F F10 8 0.0801 0.1754 0.3055 1
] | 4.634 | 0.006 | 0.6541 | 0.0101 |
MP | Eu2Al3O8 | data_[Eu8Al12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.9905]
_cell_length_b [8.9905]
_cell_length_c [8.9905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Eu2Al3O8]
_chemical_formula_sum '[Eu8 Al12 O32]'
_cell_volume [726.6828]
_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 0.1484 0.1484 0.1484 1
Al Al1 12 0.0000 0.2500 0.5000 1
O O2 24 0.0855 0.3610 0.6390 1
O O3 8 0.1051 0.1051 0.8949 1
] | 0.219 | 0.112 | 0.1156 | 0.1012 |
MP | VF3 | data_[V6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.2922]
_cell_length_b [5.2922]
_cell_length_c [13.7119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [VF3]
_chemical_formula_sum '[V6 F18]'
_cell_volume [332.5842]
_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
[
V V0 6 0.0000 0.0000 0.0000 1
F F1 18 0.0000 0.4017 0.2500 1
] | 1.603 | 0.0 | 0.4075 | 0.0 |
MP | Rb2VAgSe4 | data_[Rb16V8Ag8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.0515]
_cell_length_b [14.1516]
_cell_length_c [24.5376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Rb2VAgSe4]
_chemical_formula_sum '[Rb16 V8 Ag8 Se32]'
_cell_volume [2101.3613]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 16 0.0000 0.0000 0.3191 1
V V1 8 0.0000 0.0000 0.5000 1
Ag Ag2 8 0.0000 0.0000 0.0000 1
Se Se3 32 0.0424 0.1519 0.8061 1
] | 1.031 | 0.0 | 0.3205 | 0.0 |
MP | H6N4O9 | data_[H12N8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.5385]
_cell_length_b [13.7194]
_cell_length_c [6.9436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2992]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H6N4O9]
_chemical_formula_sum '[H12 N8 O18]'
_cell_volume [431.6299]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0869 0.0559 0.1212 1
H H1 2 0.0963 0.1353 0.6940 1
H H2 2 0.1907 0.0209 0.5015 1
H H3 2 0.2296 0.8625 0.9166 1
H H4 2 0.3468 0.4585 0.1774 1
H H5 2 0.4376 0.4275 0.6325 1
N N6 2 0.1274 0.2717 0.7579 1
N N7 2 0.1646 0.9890 0.0725 1
N N8 2 0.1920 0.4791 0.4205 1
N N9 2 0.3693 0.7441 0.7912 1
O O10 2 0.0006 0.5550 0.4791 1
O O11 2 0.0985 0.7861 0.3422 1
O O12 2 0.2148 0.6965 0.8946 1
O O13 2 0.2236 0.1777 0.7864 1
O O14 2 0.2873 0.3336 0.8414 1
O O15 2 0.2894 0.5177 0.2462 1
O O16 2 0.3383 0.8476 0.7999 1
O O17 2 0.4505 0.4873 0.5550 1
O O18 2 0.4525 0.2177 0.3216 1
] | 1.923 | 0.413 | 0.4465 | 0.2603 |
MP | In5(SiN3)3 | data_[In40Si24N72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [10.7156]
_cell_length_b [10.8668]
_cell_length_c [15.6825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [In5(SiN3)3]
_chemical_formula_sum '[In40 Si24 N72]'
_cell_volume [1826.1370]
_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
[
In In0 16 0.1990 0.1855 0.1535 1
In In1 8 0.0000 0.0034 0.8933 1
In In2 8 0.0000 0.0362 0.6586 1
In In3 8 0.2031 0.5000 0.0000 1
Si Si4 8 0.0000 0.2283 0.9973 1
Si Si5 8 0.0000 0.2461 0.2827 1
Si Si6 8 0.2500 0.0724 0.7500 1
N N7 16 0.1266 0.1341 0.0337 1
N N8 16 0.1290 0.1803 0.7395 1
N N9 16 0.2194 0.4913 0.8445 1
N N10 8 0.0000 0.0999 0.2354 1
N N11 8 0.0000 0.1195 0.5308 1
N N12 8 0.0000 0.2091 0.8877 1
] | 0.014 | 0.371 | 0.0138 | 0.242 |
MP | AlPO4 | data_[Al18P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [21.0263]
_cell_length_b [21.0263]
_cell_length_c [5.0481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al18 P18 O72]'
_cell_volume [1932.7841]
_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
[
Al Al0 18 0.0495 0.8018 0.3041 1
P P1 18 0.0506 0.2454 0.2097 1
O O2 18 0.0097 0.4265 0.9877 1
O O3 18 0.0122 0.8080 0.6075 1
O O4 18 0.0208 0.2423 0.9293 1
O O5 18 0.1098 0.2230 0.1953 1
] | 5.667 | 0.014 | 0.7046 | 0.0199 |
MP | Cs7(In2Bi3)2 | data_[Cs28In16Bi24]
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
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.4543]
_cell_length_b [10.4974]
_cell_length_c [28.2466]
_cell_angle_alpha [94.5997]
_cell_angle_beta [90.8635]
_cell_angle_gamma [90.2470]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs7(In2Bi3)2]
_chemical_formula_sum '[Cs28 In16 Bi24]'
_cell_volume [3089.4723]
_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 2 0.0173 0.7435 0.7500 1
Cs Cs1 2 0.0452 0.6603 0.9114 1
Cs Cs2 2 0.1003 0.7447 0.5845 1
Cs Cs3 2 0.1185 0.6942 0.2317 1
Cs Cs4 2 0.1680 0.7001 0.0716 1
Cs Cs5 2 0.1824 0.4280 0.6705 1
Cs Cs6 2 0.2521 0.0932 0.7434 1
Cs Cs7 2 0.2839 0.0992 0.0885 1
Cs Cs8 2 0.3018 0.1480 0.4191 1
Cs Cs9 2 0.3246 0.0328 0.2622 1
Cs Cs10 2 0.3463 0.0705 0.5849 1
Cs Cs11 2 0.3741 0.8034 0.8217 1
Cs Cs12 2 0.4790 0.5116 0.5741 1
Cs Cs13 2 0.4811 0.5261 0.9247 1
In In14 2 0.0346 0.8923 0.4627 1
In In15 2 0.0984 0.0370 0.9647 1
In In16 2 0.1342 0.5376 0.4549 1
In In17 2 0.2274 0.2428 0.8717 1
In In18 2 0.2360 0.7322 0.3648 1
In In19 2 0.4169 0.4126 0.2942 1
In In20 2 0.4501 0.1396 0.9588 1
In In21 2 0.4990 0.6025 0.2046 1
Bi Bi22 2 0.0259 0.9220 0.3561 1
Bi Bi23 2 0.0397 0.0250 0.8592 1
Bi Bi24 2 0.1369 0.3546 0.5338 1
Bi Bi25 2 0.1655 0.4493 0.3511 1
Bi Bi26 2 0.2151 0.3125 0.9800 1
Bi Bi27 2 0.2221 0.4603 0.8101 1
Bi Bi28 2 0.3045 0.3886 0.1917 1
Bi Bi29 2 0.3083 0.7788 0.4707 1
Bi Bi30 2 0.3448 0.8675 0.9626 1
Bi Bi31 2 0.3896 0.7718 0.6770 1
Bi Bi32 2 0.4799 0.7074 0.3085 1
Bi Bi33 2 0.4906 0.8376 0.1455 1
] | 0.308 | 0.0 | 0.1474 | 0.0 |
MP | Ca4TiN4 | data_[Ca8Ti2N8]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0038]
_cell_length_b [6.0394]
_cell_length_c [9.0033]
_cell_angle_alpha [71.6734]
_cell_angle_beta [79.5043]
_cell_angle_gamma [68.0065]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca4TiN4]
_chemical_formula_sum '[Ca8 Ti2 N8]'
_cell_volume [286.5718]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.2258 0.4216 0.8235 1
Ca Ca1 2 0.2359 0.9546 0.6066 1
Ca Ca2 2 0.2624 0.7720 0.0183 1
Ca Ca3 2 0.2708 0.5196 0.4271 1
Ti Ti4 2 0.2842 0.1524 0.2438 1
N N5 2 0.0302 0.2907 0.3908 1
N N6 2 0.1158 0.1685 0.0727 1
N N7 2 0.4820 0.3657 0.1960 1
N N8 2 0.4882 0.8240 0.3633 1
] | 1.539 | 0.0 | 0.399 | 0.0 |
MP | K3Na5V3(MoO4)5 | data_[K12Na20V12Mo20O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.3827]
_cell_length_b [11.7207]
_cell_length_c [16.9622]
_cell_angle_alpha [109.9709]
_cell_angle_beta [109.1893]
_cell_angle_gamma [90.1329]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K3Na5V3(MoO4)5]
_chemical_formula_sum '[K12 Na20 V12 Mo20 O80]'
_cell_volume [1991.9182]
_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 1 0.0643 0.8247 0.1238 1
K K1 1 0.1969 0.9539 0.8874 1
K K2 1 0.1972 0.4563 0.8875 1
K K3 1 0.3134 0.5483 0.1237 1
K K4 1 0.4431 0.6789 0.8859 1
K K5 1 0.4481 0.1844 0.8880 1
K K6 1 0.6937 0.4525 0.8851 1
K K7 1 0.6956 0.9569 0.8862 1
K K8 1 0.8015 0.5396 0.6074 1
K K9 1 0.8128 0.0464 0.1238 1
K K10 1 0.9409 0.1839 0.8868 1
K K11 1 0.9445 0.6830 0.8888 1
Na Na12 1 0.0491 0.3152 0.5963 1
Na Na13 1 0.0523 0.3210 0.1117 1
Na Na14 1 0.0526 0.8127 0.5977 1
Na Na15 1 0.1939 0.9633 0.3930 1
Na Na16 1 0.1942 0.4614 0.3921 1
Na Na17 1 0.2974 0.5315 0.5996 1
Na Na18 1 0.3025 0.0411 0.1123 1
Na Na19 1 0.3045 0.0354 0.5982 1
Na Na20 1 0.4424 0.6803 0.3928 1
Na Na21 1 0.4428 0.1797 0.3920 1
Na Na22 1 0.5519 0.8201 0.1106 1
Na Na23 1 0.5529 0.3164 0.6022 1
Na Na24 1 0.5535 0.3208 0.1117 1
Na Na25 1 0.5547 0.8161 0.6000 1
Na Na26 1 0.6916 0.9610 0.3898 1
Na Na27 1 0.6931 0.4615 0.3894 1
Na Na28 1 0.7969 0.0340 0.5993 1
Na Na29 1 0.8019 0.5408 0.1117 1
Na Na30 1 0.9430 0.6794 0.3913 1
Na Na31 1 0.9437 0.1808 0.3929 1
V V32 1 0.1434 0.6545 0.7410 1
V V33 1 0.1470 0.6666 0.2596 1
V V34 1 0.1510 0.1705 0.2551 1
V V35 1 0.3951 0.3343 0.7417 1
V V36 1 0.3985 0.3357 0.2550 1
V V37 1 0.4007 0.8421 0.2558 1
V V38 1 0.6374 0.1573 0.7413 1
V V39 1 0.6382 0.6588 0.7449 1
V V40 1 0.6460 0.1684 0.2555 1
V V41 1 0.6477 0.6639 0.2518 1
V V42 1 0.8945 0.8350 0.2568 1
V V43 1 0.8997 0.3425 0.2559 1
Mo Mo44 1 0.0004 0.0042 0.0065 1
Mo Mo45 1 0.0006 0.5038 0.0081 1
Mo Mo46 1 0.1500 0.1526 0.7402 1
Mo Mo47 1 0.2407 0.7501 0.4984 1
Mo Mo48 1 0.2429 0.2491 0.4986 1
Mo Mo49 1 0.2496 0.2526 0.0079 1
Mo Mo50 1 0.2509 0.7539 0.0055 1
Mo Mo51 1 0.3915 0.8343 0.7415 1
Mo Mo52 1 0.4911 0.4987 0.4974 1
Mo Mo53 1 0.4917 0.9982 0.4973 1
Mo Mo54 1 0.5010 0.0045 0.0084 1
Mo Mo55 1 0.5011 0.5017 0.0061 1
Mo Mo56 1 0.7382 0.2471 0.4958 1
Mo Mo57 1 0.7388 0.7486 0.4936 1
Mo Mo58 1 0.7491 0.7521 0.0057 1
Mo Mo59 1 0.7508 0.2546 0.0075 1
Mo Mo60 1 0.8960 0.8383 0.7419 1
Mo Mo61 1 0.8971 0.3297 0.7439 1
Mo Mo62 1 0.9883 0.9971 0.4964 1
Mo Mo63 1 0.9924 0.4984 0.4970 1
O O64 1 0.0424 0.0217 0.6377 1
O O65 1 0.0562 0.7889 0.7306 1
O O66 1 0.0573 0.5303 0.6405 1
O O67 1 0.0585 0.2958 0.7295 1
O O68 1 0.0601 0.8033 0.2678 1
O O69 1 0.0626 0.3066 0.2547 1
O O70 1 0.0693 0.0557 0.1497 1
O O71 1 0.0717 0.5516 0.1513 1
O O72 1 0.1051 0.8642 0.4783 1
O O73 1 0.1098 0.3665 0.4822 1
O O74 1 0.1189 0.3718 0.9970 1
O O75 1 0.1225 0.8756 0.9957 1
O O76 1 0.1250 0.1323 0.5158 1
O O77 1 0.1259 0.6318 0.5154 1
O O78 1 0.1305 0.6318 0.0141 1
O O79 1 0.1322 0.1359 0.0222 1
O O80 1 0.1683 0.1466 0.3568 1
O O81 1 0.1694 0.6387 0.3594 1
O O82 1 0.1738 0.1611 0.8595 1
O O83 1 0.1771 0.6659 0.8548 1
O O84 1 0.2924 0.8674 0.6384 1
O O85 1 0.2997 0.6827 0.7316 1
O O86 1 0.3087 0.3581 0.6416 1
O O87 1 0.3095 0.7167 0.2661 1
O O88 1 0.3128 0.1873 0.7308 1
O O89 1 0.3138 0.3445 0.1499 1
O O90 1 0.3161 0.1973 0.2561 1
O O91 1 0.3197 0.8503 0.1484 1
O O92 1 0.3579 0.8664 0.4819 1
O O93 1 0.3588 0.3669 0.4828 1
O O94 1 0.3713 0.3699 0.9955 1
O O95 1 0.3731 0.8754 0.0004 1
O O96 1 0.3745 0.1328 0.5136 1
O O97 1 0.3761 0.6348 0.5180 1
O O98 1 0.3826 0.6346 0.0158 1
O O99 1 0.3829 0.1363 0.0243 1
O O100 1 0.4143 0.4610 0.3557 1
O O101 1 0.4213 0.9673 0.3568 1
O O102 1 0.4234 0.9499 0.8608 1
O O103 1 0.4282 0.4371 0.8547 1
O O104 1 0.5504 0.2915 0.7321 1
O O105 1 0.5514 0.0322 0.6405 1
O O106 1 0.5547 0.7930 0.7320 1
O O107 1 0.5603 0.5344 0.6415 1
O O108 1 0.5615 0.8018 0.2524 1
O O109 1 0.5618 0.3062 0.2540 1
O O110 1 0.5676 0.5434 0.1476 1
O O111 1 0.5717 0.0476 0.1508 1
O O112 1 0.6037 0.3624 0.4753 1
O O113 1 0.6050 0.8642 0.4771 1
O O114 1 0.6187 0.8718 0.9963 1
O O115 1 0.6201 0.6307 0.5078 1
O O116 1 0.6223 0.1285 0.5106 1
O O117 1 0.6227 0.3758 0.9992 1
O O118 1 0.6298 0.1365 0.0190 1
O O119 1 0.6319 0.6345 0.0207 1
O O120 1 0.6640 0.1426 0.3555 1
O O121 1 0.6649 0.6422 0.3535 1
O O122 1 0.6685 0.6633 0.8568 1
O O123 1 0.6747 0.1690 0.8560 1
O O124 1 0.7863 0.3453 0.6360 1
O O125 1 0.7930 0.1819 0.7307 1
O O126 1 0.7940 0.8608 0.6352 1
O O127 1 0.7962 0.7025 0.7460 1
O O128 1 0.8116 0.2150 0.2657 1
O O129 1 0.8126 0.6943 0.2550 1
O O130 1 0.8161 0.3518 0.1497 1
O O131 1 0.8176 0.8405 0.1491 1
O O132 1 0.8536 0.8641 0.4758 1
O O133 1 0.8589 0.3627 0.4795 1
O O134 1 0.8701 0.8720 0.9953 1
O O135 1 0.8723 0.3761 0.0013 1
O O136 1 0.8733 0.1311 0.5139 1
O O137 1 0.8750 0.6340 0.5089 1
O O138 1 0.8793 0.6322 0.0192 1
O O139 1 0.8823 0.1377 0.0186 1
O O140 1 0.9124 0.9643 0.3555 1
O O141 1 0.9230 0.4673 0.3573 1
O O142 1 0.9246 0.4477 0.8603 1
O O143 1 0.9284 0.9535 0.8615 1
] | 0.058 | 0.142 | 0.0423 | 0.1211 |
MP | Na5Bi2As(CO4)4 | data_[Na20Bi8As4C16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.7062]
_cell_length_b [15.0247]
_cell_length_c [10.3429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.4343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na5Bi2As(CO4)4]
_chemical_formula_sum '[Na20 Bi8 As4 C16 O64]'
_cell_volume [1631.8564]
_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 0.2005 0.1254 0.1417 1
Na Na1 8 0.2006 0.1256 0.7591 1
Na Na2 4 0.0000 0.0681 0.2500 1
Bi Bi3 4 0.0000 0.5000 0.0000 1
Bi Bi4 4 0.2500 0.2500 0.5000 1
As As5 4 0.0000 0.1261 0.7500 1
C C6 8 0.0015 0.2794 0.0619 1
C C7 8 0.1958 0.4682 0.4450 1
O O8 8 0.0006 0.9422 0.1140 1
O O9 8 0.0565 0.3465 0.0632 1
O O10 8 0.0705 0.2173 0.1856 1
O O11 8 0.1227 0.2721 0.5606 1
O O12 8 0.1392 0.5249 0.3150 1
O O13 8 0.1398 0.1851 0.8902 1
O O14 8 0.1886 0.4749 0.5634 1
O O15 8 0.2361 0.0961 0.5377 1
] | 0.959 | 0.081 | 0.3073 | 0.079 |
MP | NaB9Se8 | data_[Na6B54Se48]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [17.2355]
_cell_length_b [17.2355]
_cell_length_c [9.0385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [NaB9Se8]
_chemical_formula_sum '[Na6 B54 Se48]'
_cell_volume [2325.2891]
_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 0.1470 0.8063 0.1990 1
B B1 6 0.0149 0.0656 0.1490 1
B B2 6 0.0251 0.1060 0.9640 1
B B3 6 0.0945 0.8625 0.7332 1
B B4 6 0.1024 0.5269 0.2892 1
B B5 6 0.2028 0.7653 0.7476 1
B B6 6 0.2354 0.5726 0.0544 1
B B7 6 0.2395 0.6712 0.9824 1
B B8 6 0.2726 0.6082 0.8696 1
B B9 6 0.2740 0.6679 0.1675 1
Se Se10 6 0.0017 0.5512 0.5910 1
Se Se11 6 0.0202 0.1462 0.3153 1
Se Se12 6 0.0634 0.2321 0.8995 1
Se Se13 6 0.1175 0.4661 0.1153 1
Se Se14 6 0.1375 0.6896 0.9178 1
Se Se15 6 0.1379 0.8014 0.6029 1
Se Se16 6 0.1886 0.6526 0.3340 1
Se Se17 6 0.2039 0.5275 0.6989 1
] | 1.952 | 0.0 | 0.4498 | 0.0 |
MP | Ba2LaI7 | data_[Ba8La4I28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9494]
_cell_length_b [18.1071]
_cell_length_c [12.1811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2LaI7]
_chemical_formula_sum '[Ba8 La4 I28]'
_cell_volume [1753.1354]
_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 0.2665 0.7206 0.5488 1
Ba Ba1 4 0.2682 0.0604 0.6761 1
La La2 4 0.2189 0.1270 0.2189 1
I I3 4 0.0039 0.7231 0.7948 1
I I4 4 0.0069 0.6027 0.0641 1
I I5 4 0.1435 0.5695 0.3798 1
I I6 4 0.2945 0.1413 0.9621 1
I I7 4 0.2993 0.5455 0.7132 1
I I8 4 0.4956 0.1041 0.4219 1
I I9 4 0.4976 0.2391 0.6960 1
] | 2.623 | 0.025 | 0.5167 | 0.0315 |
MP | Na3NiO2 | data_[Na12Ni4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [5.5409]
_cell_length_b [5.5409]
_cell_length_c [12.1810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Na3NiO2]
_chemical_formula_sum '[Na12 Ni4 O8]'
_cell_volume [373.9746]
_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 0.0200 0.4782 0.1239 1
Na Na1 4 0.0495 0.0495 0.5000 1
Ni Ni2 4 0.0042 0.9958 0.2500 1
O O3 8 0.2212 0.2335 0.7400 1
] | 1.714 | 0.103 | 0.4216 | 0.095 |
MP | Pr2I5 | data_[Pr4I10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.4170]
_cell_length_b [4.3648]
_cell_length_c [15.0030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pr2I5]
_chemical_formula_sum '[Pr4 I10]'
_cell_volume [614.6215]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.1024 0.7500 0.1513 1
Pr Pr1 2 0.4140 0.2500 0.3425 1
I I2 2 0.0653 0.2500 0.3085 1
I I3 2 0.1337 0.7500 0.9289 1
I I4 2 0.3192 0.7500 0.4853 1
I I5 2 0.3479 0.2500 0.1250 1
I I6 2 0.3656 0.2500 0.7150 1
] | 0.128 | 0.0 | 0.0776 | 0.0 |
MP | Na2PHO4 | data_[Na8P4H4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5068]
_cell_length_b [6.9273]
_cell_length_c [11.0807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2PHO4]
_chemical_formula_sum '[Na8 P4 H4 O16]'
_cell_volume [378.8667]
_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 0.3919 0.2357 0.3884 1
Na Na1 2 0.0000 0.0000 0.0000 1
Na Na2 2 0.0000 0.0000 0.5000 1
P P3 4 0.3346 0.7461 0.8085 1
H H4 4 0.0371 0.5092 0.2587 1
O O5 4 0.2094 0.5759 0.8546 1
O O6 4 0.2107 0.5576 0.3416 1
O O7 4 0.2369 0.7461 0.6555 1
O O8 4 0.3598 0.2459 0.1050 1
] | 4.749 | 0.0 | 0.6603 | 0.0 |
MP | CoH40C10Br2(N2O)10 | data_[Co2H80C20Br4N40O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8562]
_cell_length_b [7.2714]
_cell_length_c [23.9117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4927]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH40C10Br2(N2O)10]
_chemical_formula_sum '[Co2 H80 C20 Br4 N40 O20]'
_cell_volume [1702.7263]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0929 0.5853 0.8732 1
H H2 4 0.1119 0.2024 0.8308 1
H H3 4 0.1309 0.5480 0.2560 1
H H4 4 0.1312 0.1062 0.2393 1
H H5 4 0.1335 0.7183 0.9342 1
H H6 4 0.1392 0.0640 0.6663 1
H H7 4 0.1526 0.6015 0.6064 1
H H8 4 0.2270 0.2412 0.4982 1
H H9 4 0.2643 0.1739 0.6322 1
H H10 4 0.2673 0.1921 0.3530 1
H H11 4 0.2861 0.6634 0.2487 1
H H12 4 0.2869 0.5139 0.7414 1
H H13 4 0.3083 0.7033 0.6344 1
H H14 4 0.3154 0.1261 0.4485 1
H H15 4 0.3644 0.5687 0.4415 1
H H16 4 0.3905 0.6558 0.9997 1
H H17 4 0.4324 0.0158 0.8822 1
H H18 4 0.4377 0.6357 0.0725 1
H H19 4 0.4949 0.1815 0.1821 1
H H20 4 0.4985 0.5822 0.8275 1
C C21 4 0.0693 0.2088 0.5938 1
C C22 4 0.1129 0.6729 0.7454 1
C C23 4 0.1582 0.2109 0.9165 1
C C24 4 0.2631 0.7103 0.5478 1
C C25 4 0.4406 0.7327 0.8926 1
Br Br26 4 0.4855 0.2292 0.7996 1
N N27 4 0.0637 0.6756 0.9018 1
N N28 4 0.1644 0.1402 0.6335 1
N N29 4 0.1767 0.2432 0.3629 1
N N30 4 0.1828 0.6662 0.2489 1
N N31 4 0.1833 0.5155 0.7399 1
N N32 4 0.2392 0.6713 0.6007 1
N N33 4 0.2532 0.2309 0.4580 1
N N34 4 0.3753 0.6905 0.0400 1
N N35 4 0.4150 0.5927 0.4075 1
N N36 4 0.4949 0.2108 0.6549 1
O O37 4 0.0162 0.1701 0.7536 1
O O38 4 0.0551 0.1161 0.9257 1
O O39 4 0.1078 0.1961 0.0537 1
O O40 4 0.1844 0.6560 0.5046 1
O O41 4 0.4125 0.5951 0.9215 1
] | 3.218 | 0.006 | 0.565 | 0.0101 |
MP | Cs3GeSe3 | data_[Cs24Ge8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.5285]
_cell_length_b [13.8754]
_cell_length_c [9.8465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2203]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3GeSe3]
_chemical_formula_sum '[Cs24 Ge8 Se24]'
_cell_volume [2244.8888]
_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
[
Cs Cs0 8 0.0961 0.2966 0.1275 1
Cs Cs1 8 0.2246 0.0232 0.1942 1
Cs Cs2 4 0.0000 0.0794 0.7500 1
Cs Cs3 4 0.0000 0.4086 0.7500 1
Ge Ge4 8 0.1782 0.2565 0.5385 1
Se Se5 8 0.0916 0.1339 0.4289 1
Se Se6 8 0.1212 0.4124 0.4719 1
Se Se7 8 0.1830 0.2369 0.7836 1
] | 1.581 | 0.0 | 0.4046 | 0.0 |
MP | LiMnP3(H5O7)2 | data_[Li2Mn2P6H20O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5072]
_cell_length_b [9.5533]
_cell_length_c [10.2477]
_cell_angle_alpha [66.5670]
_cell_angle_beta [75.9138]
_cell_angle_gamma [88.2347]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMnP3(H5O7)2]
_chemical_formula_sum '[Li2 Mn2 P6 H20 O28]'
_cell_volume [652.2616]
_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 0.0283 0.3013 0.3756 1
Mn Mn1 2 0.4408 0.5496 0.7228 1
P P2 2 0.0162 0.1564 0.1356 1
P P3 2 0.0839 0.1754 0.7136 1
P P4 2 0.1492 0.6609 0.1143 1
H H5 2 0.2084 0.9495 0.3582 1
H H6 2 0.2844 0.5869 0.4459 1
H H7 2 0.2873 0.3774 0.1553 1
H H8 2 0.2985 0.4091 0.5396 1
H H9 2 0.3444 0.0614 0.9674 1
H H10 2 0.3519 0.2149 0.2362 1
H H11 2 0.3959 0.8593 0.4937 1
H H12 2 0.4051 0.9635 0.2505 1
H H13 2 0.4384 0.7550 0.0176 1
H H14 2 0.4875 0.1265 0.4021 1
O O15 2 0.0069 0.1818 0.2712 1
O O16 2 0.0107 0.1830 0.5864 1
O O17 2 0.0650 0.5042 0.2099 1
O O18 2 0.0924 0.7876 0.1754 1
O O19 2 0.1059 0.0021 0.8198 1
O O20 2 0.1206 0.7254 0.9529 1
O O21 2 0.1977 0.1651 0.0315 1
O O22 2 0.2547 0.2683 0.6891 1
O O23 2 0.3200 0.4921 0.4355 1
O O24 2 0.3400 0.9825 0.3376 1
O O25 2 0.3657 0.6603 0.0914 1
O O26 2 0.3873 0.3253 0.1971 1
O O27 2 0.4366 0.8008 0.5851 1
O O28 2 0.4511 0.9995 0.9456 1
] | 0.242 | 0.239 | 0.1242 | 0.1776 |
MP | Li2Mg2(WO4)3 | data_[Li8Mg8W12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [10.6644]
_cell_length_b [5.2115]
_cell_length_c [20.7945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2Mg2(WO4)3]
_chemical_formula_sum '[Li8 Mg8 W12 O48]'
_cell_volume [994.9744]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.4529 0.0032 0.0298 1
Li Li1 2 0.4530 0.0034 0.6992 1
Li Li2 2 0.5489 0.4953 0.2990 1
Li Li3 2 0.9999 0.3558 0.2509 1
Mg Mg4 2 0.1057 0.0020 0.0275 1
Mg Mg5 2 0.5438 0.4974 0.9729 1
Mg Mg6 2 0.8965 0.4980 0.9721 1
Mg Mg7 2 0.9989 0.1450 0.7497 1
W W8 2 0.1841 0.4703 0.6572 1
W W9 2 0.1917 0.4678 0.9415 1
W W10 2 0.3707 0.0282 0.3433 1
W W11 2 0.6309 0.4723 0.6571 1
W W12 2 0.8070 0.0326 0.0577 1
W W13 2 0.8145 0.0307 0.3429 1
O O14 2 0.0633 0.3304 0.0737 1
O O15 2 0.0754 0.3304 0.4632 1
O O16 2 0.0873 0.3894 0.7051 1
O O17 2 0.0929 0.3831 0.8437 1
O O18 2 0.1762 0.1000 0.2946 1
O O19 2 0.2378 0.1889 0.6246 1
O O20 2 0.2487 0.1898 0.0038 1
O O21 2 0.3369 0.3285 0.2143 1
O O22 2 0.3485 0.3389 0.4616 1
O O23 2 0.4090 0.1708 0.7849 1
O O24 2 0.4160 0.1735 0.9243 1
O O25 2 0.4898 0.3116 0.3757 1
O O26 2 0.5124 0.1960 0.6266 1
O O27 2 0.5893 0.3349 0.0740 1
O O28 2 0.5926 0.3251 0.2156 1
O O29 2 0.6551 0.1727 0.5363 1
O O30 2 0.6624 0.1722 0.7870 1
O O31 2 0.7457 0.3178 0.9951 1
O O32 2 0.7614 0.3138 0.3756 1
O O33 2 0.8240 0.3873 0.7057 1
O O34 2 0.9068 0.1025 0.1564 1
O O35 2 0.9129 0.1021 0.2950 1
O O36 2 0.9234 0.1658 0.5363 1
O O37 2 0.9339 0.1682 0.9263 1
] | 4.235 | 0.051 | 0.6318 | 0.0552 |
MP | NaV3Fe2CuO12 | data_[Na2V6Fe4Cu2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7454]
_cell_length_b [8.3384]
_cell_length_c [9.9451]
_cell_angle_alpha [107.0989]
_cell_angle_beta [103.8147]
_cell_angle_gamma [102.0851]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaV3Fe2CuO12]
_chemical_formula_sum '[Na2 V6 Fe4 Cu2 O24]'
_cell_volume [495.0724]
_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 1 0.0125 0.9754 0.4483 1
Na Na1 1 0.5083 0.0013 0.5029 1
V V2 1 0.0917 0.7715 0.1259 1
V V3 1 0.2741 0.8373 0.7389 1
V V4 1 0.3886 0.4102 0.6678 1
V V5 1 0.6106 0.5886 0.3319 1
V V6 1 0.7243 0.1637 0.2598 1
V V7 1 0.9085 0.2276 0.8732 1
Fe Fe8 1 0.1208 0.5491 0.3931 1
Fe Fe9 1 0.4534 0.2953 0.9832 1
Fe Fe10 1 0.5472 0.7044 0.0158 1
Fe Fe11 1 0.8796 0.4500 0.6080 1
Cu Cu12 1 0.2223 0.2130 0.2035 1
Cu Cu13 1 0.7757 0.7859 0.7939 1
O O14 1 0.0210 0.7261 0.7416 1
O O15 1 0.0679 0.6611 0.2483 1
O O16 1 0.1610 0.2721 0.0069 1
O O17 1 0.1696 0.4749 0.5790 1
O O18 1 0.1862 0.9934 0.2390 1
O O19 1 0.2570 0.7977 0.5527 1
O O20 1 0.2695 0.7175 0.0355 1
O O21 1 0.3189 0.0557 0.8223 1
O O22 1 0.3332 0.1960 0.5796 1
O O23 1 0.3694 0.4826 0.3495 1
O O24 1 0.4218 0.4473 0.8580 1
O O25 1 0.4961 0.7794 0.8335 1
O O26 1 0.5016 0.2202 0.1657 1
O O27 1 0.5783 0.5528 0.1420 1
O O28 1 0.6299 0.5179 0.6509 1
O O29 1 0.6703 0.8035 0.4187 1
O O30 1 0.6841 0.9443 0.1798 1
O O31 1 0.7313 0.2831 0.9646 1
O O32 1 0.7417 0.2034 0.4449 1
O O33 1 0.8098 0.0062 0.7644 1
O O34 1 0.8305 0.5247 0.4205 1
O O35 1 0.8397 0.7277 0.9935 1
O O36 1 0.9302 0.3423 0.7535 1
O O37 1 0.9795 0.2738 0.2587 1
] | 0.682 | 0.008 | 0.2502 | 0.0128 |
MP | AlSi2HC6NCl3 | data_[Al8Si16H8C48N8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.1055]
_cell_length_b [17.6094]
_cell_length_c [16.4802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AlSi2HC6NCl3]
_chemical_formula_sum '[Al8 Si16 H8 C48 N8 Cl24]'
_cell_volume [2642.4761]
_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 8 0.0175 0.0867 0.8504 1
Si Si1 8 0.1200 0.5706 0.8891 1
Si Si2 8 0.1618 0.1845 0.0908 1
H H3 8 0.1781 0.0076 0.9210 1
C C4 8 0.0001 0.7173 0.3401 1
C C5 8 0.0132 0.5334 0.9775 1
C C6 8 0.0145 0.6575 0.9213 1
C C7 8 0.0254 0.2281 0.6009 1
C C8 8 0.0360 0.1067 0.5171 1
C C9 8 0.0496 0.1517 0.1857 1
N N10 8 0.1977 0.0544 0.8850 1
Cl Cl11 8 0.0027 0.5293 0.7786 1
Cl Cl12 8 0.0185 0.7050 0.6614 1
Cl Cl13 8 0.1472 0.5305 0.5807 1
] | 1.064 | 0.844 | 0.3263 | 0.4111 |
MP | CoBiO3 | data_[Co4Bi4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5086]
_cell_length_b [7.6292]
_cell_length_c [5.3654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CoBiO3]
_chemical_formula_sum '[Co4 Bi4 O12]'
_cell_volume [225.4877]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.0000 0.5000 1
Bi Bi1 4 0.0540 0.2500 0.9899 1
O O2 8 0.2070 0.5416 0.2045 1
O O3 4 0.0235 0.7500 0.5833 1
] | 0.388 | 0.082 | 0.173 | 0.0798 |
MP | Li4Ti2Co3Sn3O16 | data_[Li4Ti2Co3Sn3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0258]
_cell_length_b [6.0997]
_cell_length_c [9.6778]
_cell_angle_alpha [88.5123]
_cell_angle_beta [89.2249]
_cell_angle_gamma [60.7477]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Ti2Co3Sn3O16]
_chemical_formula_sum '[Li4 Ti2 Co3 Sn3 O16]'
_cell_volume [310.2465]
_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 0.3338 0.3314 0.4020 1
Li Li1 1 0.6762 0.6783 0.8913 1
Li Li2 1 0.9767 0.9898 0.9889 1
Li Li3 1 0.9898 0.9870 0.4983 1
Ti Ti4 1 0.3433 0.3614 0.9887 1
Ti Ti5 1 0.6769 0.6774 0.4941 1
Co Co6 1 0.1777 0.6564 0.7173 1
Co Co7 1 0.6586 0.1799 0.7134 1
Co Co8 1 0.8302 0.8289 0.2150 1
Sn Sn9 1 0.1727 0.1677 0.7131 1
Sn Sn10 1 0.3405 0.8328 0.2140 1
Sn Sn11 1 0.8310 0.3409 0.2145 1
O O12 1 0.0465 0.4779 0.8449 1
O O13 1 0.1648 0.1651 0.0893 1
O O14 1 0.1733 0.6619 0.0908 1
O O15 1 0.3331 0.8283 0.5967 1
O O16 1 0.3510 0.3373 0.6077 1
O O17 1 0.4684 0.5011 0.8489 1
O O18 1 0.4974 0.0468 0.8369 1
O O19 1 0.5110 0.5132 0.3413 1
O O20 1 0.5167 0.9554 0.3539 1
O O21 1 0.6549 0.1824 0.0894 1
O O22 1 0.6714 0.6736 0.0988 1
O O23 1 0.8246 0.3238 0.5977 1
O O24 1 0.8428 0.8016 0.5933 1
O O25 1 0.9593 0.5083 0.3543 1
O O26 1 0.9822 0.9973 0.8022 1
O O27 1 0.9947 0.9943 0.3112 1
] | 0.587 | 0.086 | 0.2275 | 0.0827 |
MP | FePO4 | data_[Fe3P3O12]
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 [P6_422]
_cell_length_a [5.3768]
_cell_length_b [5.3768]
_cell_length_c [11.8557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [181]
_chemical_formula_structural [FePO4]
_chemical_formula_sum '[Fe3 P3 O12]'
_cell_volume [296.8254]
_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 3 0.0000 0.5000 0.8333 1
P P1 3 0.0000 0.5000 0.3333 1
O O2 12 0.1867 0.4228 0.2590 1
] | 2.571 | 0.03 | 0.512 | 0.0364 |
MP | Ag4TeSO4 | data_[Ag16Te4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [8.9730]
_cell_length_b [8.9730]
_cell_length_c [8.9730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Ag4TeSO4]
_chemical_formula_sum '[Ag16 Te4 S4 O16]'
_cell_volume [722.4628]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 12 0.0095 0.1126 0.2946 1
Ag Ag1 4 0.0000 0.0000 0.0000 1
Te Te2 4 0.1559 0.8441 0.3441 1
S S3 4 0.1432 0.6432 0.8568 1
O O4 12 0.0248 0.5697 0.7636 1
O O5 4 0.2388 0.7388 0.7612 1
] | 0.688 | 0.0 | 0.2516 | 0.0 |
MP | MnV3Ni2(PO4)6 | data_[Mn3V9Ni6P18O72]
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
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6583]
_cell_length_b [8.6583]
_cell_length_c [20.5480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [MnV3Ni2(PO4)6]
_chemical_formula_sum '[Mn3 V9 Ni6 P18 O72]'
_cell_volume [1334.0195]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 3 0.0000 0.0000 0.8567 1
V V1 3 0.0000 0.0000 0.1421 1
V V2 3 0.0000 0.0000 0.3564 1
V V3 3 0.0000 0.0000 0.6433 1
Ni Ni4 3 0.0000 0.0000 0.4988 1
Ni Ni5 3 0.0000 0.0000 0.9988 1
P P6 9 0.0019 0.2978 0.7504 1
P P7 9 0.0023 0.7084 0.2506 1
O O8 9 0.0042 0.2103 0.8126 1
O O9 9 0.0084 0.1767 0.4209 1
O O10 9 0.0217 0.8295 0.9287 1
O O11 9 0.0227 0.8233 0.3108 1
O O12 9 0.1409 0.4742 0.3554 1
O O13 9 0.1429 0.6695 0.8551 1
O O14 9 0.1693 0.4891 0.7412 1
O O15 9 0.1724 0.6886 0.2423 1
] | 0.106 | 0.03 | 0.0673 | 0.0364 |
MP | V3(NO4)2 | data_[V6N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [9.0499]
_cell_length_b [9.0499]
_cell_length_c [5.4959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [V3(NO4)2]
_chemical_formula_sum '[V6 N4 O16]'
_cell_volume [450.1146]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1401 0.3599 0.4920 1
V V1 2 0.0000 0.0000 0.5134 1
N N2 4 0.2288 0.7288 0.0805 1
O O3 8 0.0804 0.1873 0.6010 1
O O4 4 0.1801 0.3199 0.1457 1
O O5 2 0.0000 0.0000 0.2193 1
O O6 2 0.0000 0.5000 0.4584 1
] | 0.404 | 0.484 | 0.1778 | 0.2895 |
MP | Ca7(Si2O5)8 | data_[Ca7Si16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8296]
_cell_length_b [9.8439]
_cell_length_c [12.5523]
_cell_angle_alpha [71.4386]
_cell_angle_beta [83.9156]
_cell_angle_gamma [60.0761]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca7(Si2O5)8]
_chemical_formula_sum '[Ca7 Si16 O40]'
_cell_volume [995.8437]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.1416 0.2845 0.4977 1
Ca Ca1 2 0.2909 0.5600 0.5180 1
Ca Ca2 2 0.4348 0.8541 0.5006 1
Ca Ca3 1 0.0000 0.0000 0.5000 1
Si Si4 2 0.0938 0.3752 0.7326 1
Si Si5 2 0.1577 0.0989 0.2708 1
Si Si6 2 0.2181 0.7637 0.7335 1
Si Si7 2 0.2713 0.4903 0.2769 1
Si Si8 2 0.3163 0.4014 0.8683 1
Si Si9 2 0.3423 0.0047 0.7313 1
Si Si10 2 0.3500 0.2532 0.1387 1
Si Si11 2 0.3977 0.7350 0.2731 1
O O12 2 0.0276 0.8463 0.7432 1
O O13 2 0.0509 0.7843 0.4365 1
O O14 2 0.0845 0.5884 0.2392 1
O O15 2 0.0977 0.4792 0.6031 1
O O16 2 0.1554 0.4208 0.8247 1
O O17 2 0.1942 0.0782 0.4007 1
O O18 2 0.1949 0.2348 0.1788 1
O O19 2 0.2020 0.1791 0.7455 1
O O20 2 0.2544 0.7629 0.6035 1
O O21 2 0.2587 0.9258 0.2419 1
O O22 2 0.2730 0.8776 0.7651 1
O O23 2 0.3070 0.5806 0.8248 1
O O24 2 0.3114 0.3820 0.4098 1
O O25 2 0.3277 0.6259 0.2522 1
O O26 2 0.3363 0.3327 0.0038 1
O O27 2 0.3634 0.3716 0.1980 1
O O28 2 0.3886 0.0403 0.6000 1
O O29 2 0.4614 0.6670 0.4048 1
O O30 2 0.4632 0.2756 0.8130 1
O O31 2 0.4913 0.9274 0.8210 1
] | 0.743 | 0.053 | 0.2638 | 0.0569 |
MP | LaPb6ClO7 | data_[La4Pb24Cl4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.0818]
_cell_length_b [8.2053]
_cell_length_c [9.8147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaPb6ClO7]
_chemical_formula_sum '[La4 Pb24 Cl4 O28]'
_cell_volume [1351.1915]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2500 0.2500 0.0000 1
Pb Pb1 8 0.1329 0.2331 0.5594 1
Pb Pb2 4 0.0545 0.0000 0.8261 1
Pb Pb3 4 0.0621 0.5000 0.7621 1
Pb Pb4 4 0.1545 0.5000 0.2046 1
Pb Pb5 4 0.2009 0.0000 0.2701 1
Cl Cl6 4 0.0000 0.2663 0.0000 1
O O7 8 0.1082 0.2223 0.7577 1
O O8 8 0.2409 0.2819 0.2591 1
O O9 4 0.1539 0.5000 0.6223 1
O O10 4 0.1698 0.5000 0.9894 1
O O11 4 0.1805 0.0000 0.0284 1
] | 2.139 | 0.0 | 0.4701 | 0.0 |
MP | Tm4BClO7 | data_[Tm16B4Cl4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4908]
_cell_length_b [7.9571]
_cell_length_c [12.0806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3014]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tm4BClO7]
_chemical_formula_sum '[Tm16 B4 Cl4 O28]'
_cell_volume [711.7713]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.1827 0.1147 0.2217 1
Tm Tm1 4 0.2042 0.6247 0.2224 1
Tm Tm2 4 0.4263 0.1174 0.5922 1
Tm Tm3 4 0.4323 0.6393 0.5818 1
B B4 4 0.1302 0.6306 0.9139 1
Cl Cl5 4 0.1194 0.1516 0.9694 1
O O6 4 0.0609 0.0044 0.3333 1
O O7 4 0.1133 0.7090 0.3659 1
O O8 4 0.2281 0.6092 0.0442 1
O O9 4 0.3106 0.1373 0.7271 1
O O10 4 0.3202 0.6171 0.7176 1
O O11 4 0.4255 0.1211 0.4073 1
O O12 4 0.4600 0.6224 0.4028 1
] | 4.769 | 0.0 | 0.6613 | 0.0 |
MP | FeSiW | data_[Fe4Si4W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.5470]
_cell_length_b [5.5470]
_cell_length_c [5.5470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [FeSiW]
_chemical_formula_sum '[Fe4 Si4 W4]'
_cell_volume [170.6801]
_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 0.2500 0.2500 0.2500 1
Si Si1 4 0.0000 0.0000 0.0000 1
W W2 4 0.0000 0.0000 0.5000 1
] | 0.063 | 0.037 | 0.0451 | 0.0429 |
MP | Rb3Na3Sc2(MoO4)6 | data_[Rb12Na12Sc8Mo24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.7095]
_cell_length_b [11.0019]
_cell_length_c [18.9880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3Na3Sc2(MoO4)6]
_chemical_formula_sum '[Rb12 Na12 Sc8 Mo24 O96]'
_cell_volume [2655.0673]
_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 0.0001 0.2439 0.5667 1
Rb Rb1 4 0.3406 0.7149 0.9652 1
Rb Rb2 4 0.3420 0.2241 0.0374 1
Na Na3 4 0.0077 0.0016 0.2527 1
Na Na4 4 0.1624 0.5710 0.0997 1
Na Na5 4 0.3290 0.5004 0.7500 1
Sc Sc6 4 0.1617 0.0748 0.8992 1
Sc Sc7 4 0.4990 0.7499 0.7843 1
Mo Mo8 4 0.1381 0.5767 0.5845 1
Mo Mo9 4 0.1432 0.0852 0.4108 1
Mo Mo10 4 0.1982 0.7127 0.2902 1
Mo Mo11 4 0.1985 0.2174 0.7147 1
Mo Mo12 4 0.4667 0.0467 0.8790 1
Mo Mo13 4 0.4721 0.5464 0.1215 1
O O14 4 0.0026 0.5515 0.6158 1
O O15 4 0.0158 0.0512 0.3777 1
O O16 4 0.1076 0.6659 0.7957 1
O O17 4 0.1081 0.1619 0.2063 1
O O18 4 0.1497 0.7277 0.5543 1
O O19 4 0.1513 0.2484 0.4389 1
O O20 4 0.1627 0.0220 0.0086 1
O O21 4 0.1653 0.6256 0.2163 1
O O22 4 0.1659 0.5163 0.9822 1
O O23 4 0.1661 0.1250 0.7920 1
O O24 4 0.1803 0.6170 0.3685 1
O O25 4 0.1824 0.1332 0.6362 1
O O26 4 0.2319 0.5525 0.6514 1
O O27 4 0.2371 0.0551 0.3446 1
O O28 4 0.3320 0.0808 0.9023 1
O O29 4 0.3339 0.2246 0.2135 1
O O30 4 0.3341 0.7273 0.7873 1
O O31 4 0.3429 0.5826 0.0972 1
O O32 4 0.4469 0.1011 0.4468 1
O O33 4 0.4517 0.5997 0.5533 1
O O34 4 0.4862 0.6164 0.3677 1
O O35 4 0.4868 0.1197 0.6335 1
O O36 4 0.4958 0.1177 0.2939 1
O O37 4 0.4978 0.6166 0.7041 1
] | 3.447 | 0.008 | 0.5815 | 0.0128 |
MP | Al4C3 | data_[Al12C9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3540]
_cell_length_b [3.3540]
_cell_length_c [25.1167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Al4C3]
_chemical_formula_sum '[Al12 C9]'
_cell_volume [244.6922]
_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
[
Al Al0 6 0.0000 0.0000 0.1299 1
Al Al1 6 0.0000 0.0000 0.2935 1
C C2 6 0.0000 0.0000 0.2167 1
C C3 3 0.0000 0.0000 0.0000 1
] | 1.315 | 0.0 | 0.367 | 0.0 |
MP | NaHSO4 | data_[Na4H4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1883]
_cell_length_b [7.6029]
_cell_length_c [9.4720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaHSO4]
_chemical_formula_sum '[Na4 H4 S4 O16]'
_cell_volume [345.5474]
_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 0.0131 0.5093 0.7985 1
H H1 4 0.3806 0.0385 0.1270 1
S S2 4 0.4045 0.7263 0.5638 1
O O3 4 0.2364 0.6202 0.0621 1
O O4 4 0.2779 0.5713 0.6335 1
O O5 4 0.3014 0.2432 0.8344 1
O O6 4 0.3665 0.6701 0.4080 1
] | 5.498 | 0.0 | 0.697 | 0.0 |
MP | NaH3O2 | data_[Na8H24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.1638]
_cell_length_b [6.2113]
_cell_length_c [11.5081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NaH3O2]
_chemical_formula_sum '[Na8 H24 O16]'
_cell_volume [440.5934]
_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 0.1398 0.1981 0.0616 1
H H1 8 0.0620 0.6246 0.7089 1
H H2 8 0.0700 0.1028 0.3668 1
H H3 8 0.2215 0.0707 0.8648 1
O O4 8 0.0295 0.6471 0.6259 1
O O5 8 0.1138 0.5547 0.8706 1
] | 4.487 | 0.0 | 0.6461 | 0.0 |
MP | SrAgO2 | data_[Sr4Ag4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2975]
_cell_length_b [9.6470]
_cell_length_c [3.6472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrAgO2]
_chemical_formula_sum '[Sr4 Ag4 O8]'
_cell_volume [256.7318]
_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 0.2500 0.2500 0.0000 1
Ag Ag1 2 0.0000 0.0000 0.5000 1
Ag Ag2 2 0.0000 0.5000 0.5000 1
O O3 4 0.0000 0.2810 0.5000 1
O O4 4 0.2493 0.0000 0.2094 1
] | 0.569 | 0.0 | 0.223 | 0.0 |
MP | AlB3H14N | data_[Al8B24H112N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0712]
_cell_length_b [11.6322]
_cell_length_c [14.8375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.2904]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlB3H14N]
_chemical_formula_sum '[Al8 B24 H112 N8]'
_cell_volume [1499.7545]
_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 0.1398 0.5690 0.8703 1
Al Al1 4 0.3221 0.1673 0.0812 1
B B2 4 0.0828 0.2395 0.9679 1
B B3 4 0.1140 0.0649 0.7411 1
B B4 4 0.2117 0.0627 0.3074 1
B B5 4 0.2985 0.5205 0.5666 1
B B6 4 0.3191 0.5868 0.0576 1
B B7 4 0.4606 0.7105 0.3917 1
H H8 4 0.0261 0.7088 0.6276 1
H H9 4 0.0283 0.0517 0.6345 1
H H10 4 0.0418 0.0618 0.7800 1
H H11 4 0.0670 0.1735 0.5041 1
H H12 4 0.1174 0.1583 0.0343 1
H H13 4 0.1174 0.1008 0.2122 1
H H14 4 0.1370 0.6780 0.3414 1
H H15 4 0.1634 0.0833 0.3636 1
H H16 4 0.1742 0.1583 0.7631 1
H H17 4 0.1774 0.5677 0.5243 1
H H18 4 0.1870 0.2415 0.4595 1
H H19 4 0.1909 0.5419 0.0125 1
H H20 4 0.1979 0.5180 0.2796 1
H H21 4 0.2182 0.5441 0.7954 1
H H22 4 0.2787 0.0450 0.9907 1
H H23 4 0.3006 0.2388 0.7272 1
H H24 4 0.3158 0.6815 0.0897 1
H H25 4 0.3276 0.0364 0.1504 1
H H26 4 0.3422 0.0970 0.3651 1
H H27 4 0.3487 0.5947 0.9893 1
H H28 4 0.3931 0.7085 0.8282 1
H H29 4 0.3988 0.1548 0.7043 1
H H30 4 0.4079 0.2453 0.0258 1
H H31 4 0.4112 0.5767 0.6020 1
H H32 4 0.4120 0.6672 0.4376 1
H H33 4 0.4124 0.5187 0.1290 1
H H34 4 0.4670 0.6320 0.3377 1
H H35 4 0.4842 0.2336 0.2899 1
N N36 4 0.1373 0.7333 0.8452 1
N N37 4 0.3819 0.2392 0.7144 1
] | 1.507 | 0.224 | 0.3946 | 0.1695 |
MP | CuAsPbS3 | data_[Cu4As4Pb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.7042]
_cell_length_b [8.1691]
_cell_length_c [8.9074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CuAsPbS3]
_chemical_formula_sum '[Cu4 As4 Pb4 S12]'
_cell_volume [560.6012]
_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
[
Cu Cu0 4 0.2385 0.2228 0.9303 1
As As1 2 0.0000 0.0025 0.6586 1
As As2 2 0.0000 0.5664 0.0801 1
Pb Pb3 2 0.0000 0.0565 0.1931 1
Pb Pb4 2 0.0000 0.4224 0.5032 1
S S5 4 0.2246 0.0540 0.4950 1
S S6 4 0.2271 0.3934 0.1390 1
S S7 2 0.0000 0.2487 0.7818 1
S S8 2 0.0000 0.7201 0.3000 1
] | 0.79 | 0.0 | 0.2739 | 0.0 |
MP | Na2Li(NiO2)3 | data_[Na4Li2Ni6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0945]
_cell_length_b [3.0212]
_cell_length_c [6.2115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Li(NiO2)3]
_chemical_formula_sum '[Na4 Li2 Ni6 O12]'
_cell_volume [234.3482]
_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 0.1649 0.0000 0.3317 1
Li Li1 2 0.0000 0.5000 0.0000 1
Ni Ni2 4 0.1666 0.0000 0.8371 1
Ni Ni3 2 0.0000 0.5000 0.5000 1
O O4 4 0.0153 0.0000 0.7445 1
O O5 4 0.1523 0.5000 0.6084 1
O O6 4 0.1796 0.5000 0.0629 1
] | 0.947 | 0.031 | 0.3051 | 0.0374 |
MP | BaNd2PtO5 | data_[Ba2Nd4Pt2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
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 [6.8315]
_cell_length_b [6.8315]
_cell_length_c [6.0008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [BaNd2PtO5]
_chemical_formula_sum '[Ba2 Nd4 Pt2 O10]'
_cell_volume [280.0511]
_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
Nd Nd1 4 0.1745 0.3255 0.5000 1
Pt Pt2 2 0.0000 0.5000 0.0000 1
O O3 8 0.1389 0.6389 0.2543 1
O O4 2 0.0000 0.0000 0.5000 1
] | 2.508 | 0.0 | 0.5063 | 0.0 |
MP | Li6B3SbO9 | data_[Li24B12Sb4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2923]
_cell_length_b [16.7138]
_cell_length_c [6.7775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0292]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li6B3SbO9]
_chemical_formula_sum '[Li24 B12 Sb4 O36]'
_cell_volume [797.8004]
_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 0.0710 0.0031 0.6772 1
Li Li1 4 0.1446 0.0494 0.0850 1
Li Li2 4 0.2883 0.2074 0.1333 1
Li Li3 4 0.3024 0.5372 0.9443 1
Li Li4 4 0.4276 0.7041 0.9503 1
Li Li5 4 0.4557 0.0311 0.8308 1
B B6 4 0.0822 0.6341 0.6484 1
B B7 4 0.2920 0.1194 0.5008 1
B B8 4 0.4415 0.6133 0.3161 1
Sb Sb9 4 0.0735 0.6853 0.1728 1
O O10 4 0.0066 0.1644 0.0500 1
O O11 4 0.0857 0.5529 0.6751 1
O O12 4 0.1302 0.0705 0.4598 1
O O13 4 0.1466 0.6871 0.8062 1
O O14 4 0.2640 0.2000 0.4411 1
O O15 4 0.2785 0.5667 0.2362 1
O O16 4 0.3952 0.0757 0.0762 1
O O17 4 0.4259 0.6953 0.2817 1
O O18 4 0.4689 0.0895 0.5903 1
] | 3.634 | 0.059 | 0.5943 | 0.0618 |
MP | BaLa2WO7 | data_[Ba4La8W4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0167]
_cell_length_b [5.8958]
_cell_length_c [12.9912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaLa2WO7]
_chemical_formula_sum '[Ba4 La8 W4 O28]'
_cell_volume [666.3038]
_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 0.4829 0.5082 0.1342 1
La La1 4 0.0667 0.5167 0.8699 1
La La2 4 0.1950 0.0111 0.0845 1
W W3 4 0.2807 0.5240 0.3384 1
O O4 4 0.0069 0.7376 0.0083 1
O O5 4 0.0559 0.5427 0.3200 1
O O6 4 0.2367 0.1549 0.7069 1
O O7 4 0.2540 0.6922 0.7508 1
O O8 4 0.2924 0.2351 0.9335 1
O O9 4 0.3085 0.7372 0.4595 1
O O10 4 0.4968 0.5226 0.3425 1
] | 3.312 | 0.001 | 0.5719 | 0.0024 |
MP | Tl3PS4 | data_[Tl12P4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1105]
_cell_length_b [11.1444]
_cell_length_c [9.2374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tl3PS4]
_chemical_formula_sum '[Tl12 P4 S16]'
_cell_volume [937.8901]
_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 8 0.0665 0.0555 0.3026 1
Tl Tl1 4 0.1003 0.7500 0.1098 1
P P2 4 0.2213 0.7500 0.5275 1
S S3 8 0.1647 0.0985 0.9678 1
S S4 4 0.0143 0.7500 0.4395 1
S S5 4 0.1964 0.7500 0.7517 1
] | 2.286 | 0.0 | 0.4851 | 0.0 |
MP | Fe19(SiO4)12 | data_[Fe19Si12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7035]
_cell_length_b [11.4428]
_cell_length_c [11.4643]
_cell_angle_alpha [68.2369]
_cell_angle_beta [74.6403]
_cell_angle_gamma [81.6913]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe19(SiO4)12]
_chemical_formula_sum '[Fe19 Si12 O48]'
_cell_volume [903.8139]
_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 2 0.0715 0.3250 0.7711 1
Fe Fe1 2 0.0715 0.3299 0.2738 1
Fe Fe2 2 0.2562 0.0084 0.7254 1
Fe Fe3 2 0.2644 0.0051 0.2285 1
Fe Fe4 2 0.3178 0.8368 0.0061 1
Fe Fe5 2 0.3198 0.3415 0.9951 1
Fe Fe6 2 0.3315 0.3356 0.5002 1
Fe Fe7 2 0.3994 0.6630 0.7698 1
Fe Fe8 2 0.4116 0.6626 0.2800 1
Fe Fe9 1 0.0000 0.0000 0.5000 1
Si Si10 2 0.0145 0.7625 0.9030 1
Si Si11 2 0.0512 0.8040 0.4032 1
Si Si12 2 0.2769 0.5317 0.5983 1
Si Si13 2 0.3248 0.5692 0.0976 1
Si Si14 2 0.3371 0.0958 0.9072 1
Si Si15 2 0.3845 0.1349 0.4035 1
O O16 2 0.0194 0.0441 0.6683 1
O O17 2 0.0304 0.7931 0.5531 1
O O18 2 0.0603 0.2996 0.6092 1
O O19 2 0.0643 0.5276 0.6819 1
O O20 2 0.0825 0.3191 0.9470 1
O O21 2 0.1298 0.6727 0.8210 1
O O22 2 0.1349 0.8737 0.8914 1
O O23 2 0.1603 0.1930 0.1687 1
O O24 2 0.1854 0.1444 0.8203 1
O O25 2 0.2015 0.6678 0.1670 1
O O26 2 0.2172 0.4523 0.1084 1
O O27 2 0.2602 0.8168 0.3168 1
O O28 2 0.2613 0.0016 0.0561 1
O O29 2 0.2683 0.0340 0.3904 1
O O30 2 0.2965 0.5360 0.4516 1
O O31 2 0.3208 0.2868 0.3298 1
O O32 2 0.3334 0.3799 0.6743 1
O O33 2 0.3657 0.1263 0.5526 1
O O34 2 0.3950 0.6333 0.6096 1
O O35 2 0.4045 0.8609 0.6805 1
O O36 2 0.4115 0.6663 0.9484 1
O O37 2 0.4547 0.2063 0.9064 1
O O38 2 0.4589 0.9982 0.8324 1
O O39 2 0.4960 0.4784 0.8377 1
] | 1.287 | 0.055 | 0.3627 | 0.0585 |
MP | Nb5P7O30 | data_[Nb20P28O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/c]
_cell_length_a [30.5343]
_cell_length_b [8.8752]
_cell_length_c [8.9335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6624]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb5P7O30]
_chemical_formula_sum '[Nb20 P28 O120]'
_cell_volume [2419.9431]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 8 0.0488 0.2552 0.5380 1
Nb Nb1 8 0.1621 0.2435 0.0535 1
Nb Nb2 4 0.2500 0.2500 0.5000 1
P P3 8 0.0603 0.3875 0.8965 1
P P4 8 0.1435 0.1085 0.4087 1
P P5 8 0.2036 0.4762 0.7692 1
P P6 4 0.0000 0.0295 0.2500 1
O O7 8 0.0119 0.3272 0.9319 1
O O8 8 0.0246 0.1282 0.3628 1
O O9 8 0.0341 0.0695 0.6667 1
O O10 8 0.0577 0.4366 0.4127 1
O O11 8 0.0648 0.3588 0.7250 1
O O12 8 0.0928 0.3222 0.9956 1
O O13 8 0.1087 0.1806 0.5043 1
O O14 8 0.1382 0.1514 0.2460 1
O O15 8 0.1407 0.0628 0.9268 1
O O16 8 0.1660 0.4366 0.1785 1
O O17 8 0.1807 0.3707 0.8760 1
O O18 8 0.1898 0.1686 0.4758 1
O O19 8 0.2174 0.1734 0.0859 1
O O20 8 0.2294 0.3847 0.6598 1
O O21 8 0.2342 0.4104 0.3518 1
] | 2.585 | 0.0 | 0.5133 | 0.0 |
MP | NaZnF3 | data_[Na4Zn4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6840]
_cell_length_b [7.8914]
_cell_length_c [5.4901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaZnF3]
_chemical_formula_sum '[Na4 Zn4 F12]'
_cell_volume [246.2561]
_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 0.0569 0.2500 0.9840 1
Zn Zn1 4 0.0000 0.0000 0.5000 1
F F2 8 0.2007 0.5566 0.1971 1
F F3 4 0.0398 0.7500 0.6079 1
] | 3.768 | 0.0 | 0.6031 | 0.0 |
MP | H8PtCN8 | data_[H32Pt4C4N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.9022]
_cell_length_b [7.7952]
_cell_length_c [7.1855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8PtCN8]
_chemical_formula_sum '[H32 Pt4 C4 N32]'
_cell_volume [774.2908]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0452 0.6687 0.1527 1
H H1 4 0.1007 0.5038 0.2651 1
H H2 4 0.1151 0.5415 0.0409 1
H H3 4 0.3162 0.0506 0.2571 1
H H4 4 0.3375 0.5492 0.9578 1
H H5 4 0.4339 0.6249 0.6164 1
H H6 4 0.4618 0.7230 0.8386 1
H H7 4 0.4844 0.0008 0.3103 1
Pt Pt8 4 0.2243 0.7383 0.7411 1
C C9 4 0.4351 0.6056 0.7675 1
N N10 4 0.0850 0.1690 0.0223 1
N N11 4 0.1081 0.5988 0.1683 1
N N12 4 0.1098 0.0641 0.1337 1
N N13 4 0.1299 0.5391 0.7572 1
N N14 4 0.3192 0.5626 0.2285 1
N N15 4 0.3229 0.0584 0.8347 1
N N16 4 0.3330 0.1787 0.9317 1
N N17 4 0.3363 0.5665 0.8144 1
] | 2.047 | 0.156 | 0.4603 | 0.1299 |
MP | Sc(IO3)3 | data_[Sc6I18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.8880]
_cell_length_b [9.8880]
_cell_length_c [14.6689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sc(IO3)3]
_chemical_formula_sum '[Sc6 I18 O54]'
_cell_volume [1242.0721]
_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
[
Sc Sc0 6 0.0000 0.0000 0.1770 1
I I1 18 0.0038 0.2961 0.5762 1
O O2 18 0.0240 0.1833 0.2636 1
O O3 18 0.0264 0.7587 0.5451 1
O O4 18 0.0312 0.1918 0.9029 1
] | 3.845 | 0.0 | 0.6081 | 0.0 |
MP | B3Pb3NO10 | data_[B12Pb12N4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5690]
_cell_length_b [8.0374]
_cell_length_c [11.3709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [B3Pb3NO10]
_chemical_formula_sum '[B12 Pb12 N4 O40]'
_cell_volume [965.9403]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 8 0.1229 0.0982 0.4950 1
B B1 4 0.1544 0.2500 0.3045 1
Pb Pb2 8 0.0859 0.5203 0.7650 1
Pb Pb3 4 0.2222 0.2500 0.0381 1
N N4 4 0.1156 0.7500 0.0925 1
O O5 8 0.1024 0.6130 0.0378 1
O O6 8 0.1221 0.5446 0.5608 1
O O7 8 0.1520 0.0957 0.3769 1
O O8 4 0.0462 0.2500 0.2214 1
O O9 4 0.1021 0.2500 0.5530 1
O O10 4 0.1368 0.7500 0.2023 1
O O11 4 0.2259 0.7500 0.7352 1
] | 3.013 | 0.0 | 0.5493 | 0.0 |
MP | Na2VCoF7 | data_[Na32V16Co16F112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8401]
_cell_length_b [7.4723]
_cell_length_c [24.9565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2VCoF7]
_chemical_formula_sum '[Na32 V16 Co16 F112]'
_cell_volume [2358.3427]
_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
[
Na Na0 8 0.1261 0.0084 0.3783 1
Na Na1 8 0.2467 0.4607 0.7481 1
Na Na2 4 0.0000 0.0000 0.0000 1
Na Na3 4 0.0000 0.2217 0.7500 1
Na Na4 4 0.0000 0.5000 0.0000 1
Na Na5 4 0.2500 0.2500 0.5000 1
V V6 8 0.1262 0.2382 0.6258 1
V V7 4 0.0000 0.2467 0.2500 1
V V8 4 0.2500 0.2500 0.0000 1
Co Co9 8 0.1226 0.4917 0.8723 1
Co Co10 8 0.1267 0.2602 0.1262 1
F F11 8 0.0158 0.2855 0.8578 1
F F12 8 0.0254 0.3326 0.4004 1
F F13 8 0.0696 0.0062 0.1092 1
F F14 8 0.0817 0.4453 0.2906 1
F F15 8 0.0827 0.0553 0.2910 1
F F16 8 0.0875 0.2762 0.5456 1
F F17 8 0.1162 0.2504 0.2062 1
F F18 8 0.1386 0.2765 0.0456 1
F F19 8 0.1619 0.4234 0.9531 1
F F20 8 0.1661 0.1970 0.7058 1
F F21 8 0.1677 0.0378 0.9673 1
F F22 8 0.1818 0.4840 0.6417 1
F F23 8 0.2218 0.3153 0.8461 1
F F24 8 0.2307 0.3056 0.3897 1
] | 2.369 | 0.047 | 0.4932 | 0.0518 |
MP | SiO2 | data_[Si24O48]
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 [P2_1/m]
_cell_length_a [7.4826]
_cell_length_b [19.7280]
_cell_length_c [9.8011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si24 O48]'
_cell_volume [1430.3215]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0612 0.5019 0.7845 1
Si Si1 4 0.0779 0.6073 0.0249 1
Si Si2 4 0.2912 0.1711 0.1201 1
Si Si3 4 0.3083 0.0577 0.3455 1
Si Si4 4 0.4074 0.0551 0.6697 1
Si Si5 4 0.4647 0.6708 0.1156 1
O O6 4 0.0187 0.5668 0.1556 1
O O7 4 0.0876 0.1557 0.0426 1
O O8 4 0.0944 0.0380 0.3256 1
O O9 4 0.1314 0.5537 0.9109 1
O O10 4 0.2280 0.0169 0.7046 1
O O11 4 0.2502 0.6549 0.0787 1
O O12 4 0.3385 0.1254 0.2582 1
O O13 4 0.3813 0.0732 0.5064 1
O O14 4 0.4192 0.5052 0.2900 1
O O15 4 0.4383 0.1542 0.0185 1
O O16 4 0.4425 0.1252 0.7553 1
O O17 2 0.3042 0.2500 0.1665 1
O O18 2 0.4924 0.7500 0.1595 1
] | 5.796 | 0.017 | 0.7103 | 0.0232 |
MP | Ba3LaNb3O12 | data_[Ba9La3Nb9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.8314]
_cell_length_b [5.8314]
_cell_length_c [28.0325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba3LaNb3O12]
_chemical_formula_sum '[Ba9 La3 Nb9 O36]'
_cell_volume [825.5283]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.2897 1
Ba Ba1 3 0.0000 0.0000 0.7115 1
Ba Ba2 3 0.0000 0.0000 0.8689 1
La La3 3 0.0000 0.0000 0.1462 1
Nb Nb4 3 0.0000 0.0000 0.0013 1
Nb Nb5 3 0.0000 0.0000 0.4253 1
Nb Nb6 3 0.0000 0.0000 0.5761 1
O O7 9 0.0001 0.5000 0.8746 1
O O8 9 0.0010 0.5005 0.1225 1
O O9 9 0.0044 0.5022 0.7066 1
O O10 9 0.1679 0.3357 0.6233 1
] | 2.659 | 0.061 | 0.5199 | 0.0635 |
MP | CsI | data_[Cs4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.8592]
_cell_length_b [7.8592]
_cell_length_c [7.8592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsI]
_chemical_formula_sum '[Cs4 I4]'
_cell_volume [485.4353]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.0000 1
I I1 4 0.0000 0.0000 0.5000 1
] | 3.856 | 0.0 | 0.6088 | 0.0 |
MP | Cr(ClO2)3 | data_[Cr4Cl12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4486]
_cell_length_b [6.8421]
_cell_length_c [8.2977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cr(ClO2)3]
_chemical_formula_sum '[Cr4 Cl12 O24]'
_cell_volume [699.5984]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.2500 0.2500 0.5000 1
Cl Cl1 8 0.2003 0.4877 0.1777 1
Cl Cl2 4 0.0000 0.0848 0.7500 1
O O3 8 0.0428 0.1959 0.8948 1
O O4 8 0.1182 0.2525 0.4169 1
O O5 8 0.2083 0.0445 0.6584 1
] | 0.06 | 0.353 | 0.0434 | 0.2338 |
MP | Cs2TlSbCl6 | data_[Cs8Tl4Sb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.4539]
_cell_length_b [11.4539]
_cell_length_c [11.4539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TlSbCl6]
_chemical_formula_sum '[Cs8 Tl4 Sb4 Cl24]'
_cell_volume [1502.6738]
_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
Tl Tl1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2327 1
] | 2.004 | 0.01 | 0.4556 | 0.0152 |
MP | LiAsH6(OF2)3 | data_[Li2As2H12O6F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [8.5426]
_cell_length_b [8.5426]
_cell_length_c [5.5926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [LiAsH6(OF2)3]
_chemical_formula_sum '[Li2 As2 H12 O6 F12]'
_cell_volume [353.4500]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.3034 1
As As1 2 0.3333 0.6667 0.4294 1
H H2 12 0.0594 0.3003 0.0586 1
O O3 6 0.1101 0.8899 0.0529 1
F F4 6 0.1371 0.5685 0.2453 1
F F5 6 0.2349 0.7651 0.6107 1
] | 3.816 | 0.014 | 0.6062 | 0.0199 |
MP | Nd2Pt2O7 | data_[Nd16Pt16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.5202]
_cell_length_b [10.5202]
_cell_length_c [10.5202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Nd2Pt2O7]
_chemical_formula_sum '[Nd16 Pt16 O56]'
_cell_volume [1164.3263]
_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
[
Nd Nd0 16 0.1250 0.1250 0.1250 1
Pt Pt1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2895 1
O O3 8 0.0000 0.0000 0.0000 1
] | 1.079 | 0.0 | 0.3289 | 0.0 |
MP | Na2MnVF7 | data_[Na12Mn6V6F42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [7.6058]
_cell_length_b [7.6058]
_cell_length_c [18.4880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [Na2MnVF7]
_chemical_formula_sum '[Na12 Mn6 V6 F42]'
_cell_volume [926.2111]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.1245 0.4951 0.0017 1
Na Na1 3 0.1458 0.0021 0.0020 1
Na Na2 3 0.1795 0.0446 0.5034 1
Na Na3 3 0.4972 0.1240 0.6666 1
Mn Mn4 3 0.1622 0.5059 0.5037 1
Mn Mn5 3 0.5003 0.1620 0.1631 1
V V6 3 0.3143 0.3143 0.3331 1
V V7 3 0.3379 0.3372 0.8333 1
F F8 3 0.0497 0.6237 0.8735 1
F F9 3 0.0507 0.2408 0.8063 1
F F10 3 0.0525 0.1941 0.2820 1
F F11 3 0.0676 0.6948 0.2715 1
F F12 3 0.1412 0.5618 0.6145 1
F F13 3 0.1902 0.5666 0.1417 1
F F14 3 0.1932 0.4328 0.3957 1
F F15 3 0.1950 0.0530 0.3859 1
F F16 3 0.2390 0.0488 0.8600 1
F F17 3 0.3731 0.3045 0.7284 1
F F18 3 0.4335 0.1907 0.2717 1
F F19 3 0.4385 0.3828 0.1238 1
F F20 3 0.5623 0.1396 0.0521 1
F F21 3 0.5631 0.1905 0.5249 1
] | 2.023 | 0.012 | 0.4577 | 0.0176 |
MP | Tl3AsS3 | data_[Tl9As3S9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [9.8687]
_cell_length_b [9.8687]
_cell_length_c [7.2625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Tl3AsS3]
_chemical_formula_sum '[Tl9 As3 S9]'
_cell_volume [612.5406]
_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
[
Tl Tl0 9 0.0684 0.5342 0.5453 1
As As1 3 0.0000 0.0000 0.4365 1
S S2 9 0.0923 0.5461 0.9676 1
] | 1.216 | 0.006 | 0.3516 | 0.0101 |
MP | K2NaScF6 | data_[K8Na4Sc4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6097]
_cell_length_b [8.6097]
_cell_length_c [8.6097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2NaScF6]
_chemical_formula_sum '[K8 Na4 Sc4 F24]'
_cell_volume [638.2129]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Sc Sc2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2358 1
] | 6.75 | 0.0 | 0.749 | 0.0 |
MP | TiCrAgS4 | data_[Ti4Cr4Ag4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.9379]
_cell_length_b [13.3532]
_cell_length_c [5.9400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [TiCrAgS4]
_chemical_formula_sum '[Ti4 Cr4 Ag4 S16]'
_cell_volume [550.3010]
_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 0.2500 0.2500 0.5000 1
Cr Cr1 4 0.0000 0.2484 0.0003 1
Ag Ag2 2 0.0000 0.0000 0.3390 1
Ag Ag3 2 0.0000 0.5000 0.0223 1
S S4 8 0.2481 0.1457 0.1622 1
S S5 4 0.0000 0.1459 0.6675 1
S S6 4 0.0000 0.3538 0.3314 1
] | 0.353 | 0.036 | 0.1621 | 0.042 |
MP | AlSbI6 | data_[Al4Sb4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.9358]
_cell_length_b [13.9921]
_cell_length_c [8.0786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlSbI6]
_chemical_formula_sum '[Al4 Sb4 I24]'
_cell_volume [1716.1115]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1965 0.0000 0.3486 1
Sb Sb1 4 0.0000 0.1904 0.0000 1
I I2 8 0.1041 0.3188 0.9254 1
I I3 8 0.1265 0.1512 0.4219 1
I I4 4 0.1400 0.5000 0.4669 1
I I5 4 0.1420 0.0000 0.9953 1
] | 2.254 | 0.003 | 0.4819 | 0.0058 |
MP | SmCd(BO2)5 | data_[Sm4Cd4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7086]
_cell_length_b [7.9803]
_cell_length_c [12.7559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.9707]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmCd(BO2)5]
_chemical_formula_sum '[Sm4 Cd4 B20 O40]'
_cell_volume [669.3453]
_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 0.0480 0.1831 0.2403 1
Cd Cd1 4 0.4731 0.5950 0.8713 1
B B2 4 0.0776 0.6762 0.5948 1
B B3 4 0.1453 0.6055 0.9889 1
B B4 4 0.2791 0.0303 0.0582 1
B B5 4 0.3317 0.5738 0.2478 1
B B6 4 0.4708 0.1746 0.9055 1
O O7 4 0.0227 0.7342 0.9729 1
O O8 4 0.1030 0.1161 0.9270 1
O O9 4 0.1229 0.5599 0.8767 1
O O10 4 0.1849 0.7054 0.2177 1
O O11 4 0.2184 0.5339 0.6372 1
O O12 4 0.2874 0.5321 0.1165 1
O O13 4 0.3069 0.0814 0.7976 1
O O14 4 0.3324 0.6171 0.5121 1
O O15 4 0.4135 0.1709 0.4194 1
O O16 4 0.4589 0.1377 0.1495 1
] | 4.595 | 0.005 | 0.652 | 0.0088 |
MP | Hg3(SeO3)4 | data_[Hg6Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6937]
_cell_length_b [10.0418]
_cell_length_c [7.7104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg3(SeO3)4]
_chemical_formula_sum '[Hg6 Se8 O24]'
_cell_volume [693.7632]
_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
[
Hg Hg0 4 0.1622 0.1287 0.0443 1
Hg Hg1 2 0.0000 0.0000 0.5000 1
Se Se2 4 0.1938 0.6529 0.7585 1
Se Se3 4 0.3809 0.1172 0.7349 1
O O4 4 0.0499 0.7440 0.5922 1
O O5 4 0.0873 0.5155 0.7797 1
O O6 4 0.2032 0.1411 0.7381 1
O O7 4 0.2742 0.5701 0.6264 1
O O8 4 0.3704 0.5235 0.1159 1
O O9 4 0.4005 0.2451 0.1189 1
] | 0.186 | 0.095 | 0.1026 | 0.0893 |
MP | LiV3Zn2O8 | data_[Li2V6Zn4O16]
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
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2971]
_cell_length_b [6.0037]
_cell_length_c [5.9834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3589]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiV3Zn2O8]
_chemical_formula_sum '[Li2 V6 Zn4 O16]'
_cell_volume [301.6724]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
V V1 4 0.2500 0.2500 0.5000 1
V V2 2 0.0000 0.0000 0.0000 1
Zn Zn3 4 0.1193 0.5000 0.8787 1
O O4 8 0.0226 0.2357 0.2618 1
O O5 4 0.2494 0.0000 0.7173 1
O O6 4 0.2498 0.5000 0.7280 1
] | 1.377 | 0.0 | 0.3762 | 0.0 |
MP | SrV2(AsO5)2 | data_[Sr4V8As8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.0010]
_cell_length_b [12.7452]
_cell_length_c [12.9296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SrV2(AsO5)2]
_chemical_formula_sum '[Sr4 V8 As8 O40]'
_cell_volume [824.1109]
_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 0.2382 0.4927 0.2325 1
V V1 4 0.0065 0.6522 0.4933 1
V V2 4 0.2259 0.2561 0.4025 1
As As3 4 0.0413 0.0329 0.5028 1
As As4 4 0.2349 0.2387 0.7809 1
O O5 4 0.0166 0.3132 0.2774 1
O O6 4 0.0166 0.2992 0.6979 1
O O7 4 0.0196 0.7874 0.0104 1
O O8 4 0.0942 0.6017 0.8941 1
O O9 4 0.0943 0.1051 0.3904 1
O O10 4 0.1026 0.1344 0.8499 1
O O11 4 0.1721 0.6519 0.3527 1
O O12 4 0.1778 0.0217 0.0547 1
O O13 4 0.1871 0.4442 0.0449 1
O O14 4 0.2435 0.7669 0.5330 1
] | 1.743 | 0.019 | 0.4252 | 0.0254 |
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