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 | Li3V4P2O8F9 | data_[Li6V8P4O16F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0460]
_cell_length_b [14.5903]
_cell_length_c [7.4206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3V4P2O8F9]
_chemical_formula_sum '[Li6 V8 P4 O16 F18]'
_cell_volume [738.5734]
_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 0.1840 0.5507 0.7268 1
Li Li1 2 0.0195 0.7500 0.5596 1
V V2 4 0.3141 0.6194 0.3242 1
V V3 2 0.0365 0.2500 0.0607 1
V V4 2 0.4824 0.7500 0.9492 1
P P5 4 0.3362 0.1000 0.2978 1
O O6 4 0.1396 0.1556 0.2564 1
O O7 4 0.2879 0.0040 0.2116 1
O O8 4 0.4211 0.0960 0.5103 1
O O9 4 0.4924 0.1454 0.2102 1
F F10 4 0.0765 0.6543 0.1205 1
F F11 4 0.1373 0.5882 0.4881 1
F F12 4 0.4555 0.6585 0.1370 1
F F13 2 0.1906 0.7500 0.8138 1
F F14 2 0.2393 0.2500 0.9208 1
F F15 2 0.2897 0.7500 0.4203 1
] | 1.986 | 0.095 | 0.4536 | 0.0893 |
MP | Mg3P2(HO)16 | data_[Mg6P4H32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [C2/m]
_cell_length_a [10.1661]
_cell_length_b [13.4341]
_cell_length_c [4.6942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3851]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg3P2(HO)16]
_chemical_formula_sum '[Mg6 P4 H32 O32]'
_cell_volume [618.1180]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.3895 0.0000 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
P P2 4 0.1865 0.5000 0.6139 1
H H3 8 0.0398 0.2191 0.2878 1
H H4 8 0.1250 0.0809 0.6404 1
H H5 8 0.1267 0.3061 0.4890 1
H H6 8 0.1895 0.1239 0.9608 1
O O7 8 0.0973 0.2780 0.2856 1
O O8 8 0.0996 0.1130 0.8112 1
O O9 8 0.1580 0.4034 0.7717 1
O O10 4 0.1024 0.5000 0.2859 1
O O11 4 0.1579 0.0000 0.3810 1
] | 5.206 | 0.018 | 0.6833 | 0.0243 |
MP | Li2PbO3 | data_[Li16Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.6779]
_cell_length_b [9.6618]
_cell_length_c [7.0993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2PbO3]
_chemical_formula_sum '[Li16 Pb8 O24]'
_cell_volume [525.2633]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2173 0.0529 0.4986 1
Li Li1 4 0.0000 0.0704 0.7500 1
Li Li2 4 0.2500 0.2500 0.0000 1
Pb Pb3 4 0.0000 0.2497 0.2500 1
Pb Pb4 4 0.0000 0.3923 0.7500 1
O O5 8 0.0611 0.2098 0.5695 1
O O6 8 0.1166 0.4199 0.1060 1
O O7 8 0.1904 0.0942 0.2045 1
] | 0.152 | 0.218 | 0.0883 | 0.1661 |
MP | RbNb(BO3)2 | data_[Rb10Nb10B20O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.5218]
_cell_length_b [20.2242]
_cell_length_c [12.2159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9728]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [RbNb(BO3)2]
_chemical_formula_sum '[Rb10 Nb10 B20 O60]'
_cell_volume [1464.9255]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.5971 0.3933 0.1002 1
Rb Rb1 2 0.6036 0.0069 0.6006 1
Rb Rb2 2 0.6109 0.1931 0.0970 1
Rb Rb3 2 0.6110 0.2067 0.6051 1
Rb Rb4 2 0.6174 0.4069 0.6057 1
Nb Nb5 2 0.0017 0.2677 0.9989 1
Nb Nb6 2 0.0161 0.4667 0.0001 1
Nb Nb7 2 0.0205 0.1329 0.4977 1
Nb Nb8 2 0.9895 0.3339 0.5004 1
Nb Nb9 2 0.9975 0.0680 0.9970 1
B B10 2 0.1002 0.0996 0.7757 1
B B11 2 0.1002 0.3101 0.2802 1
B B12 2 0.1393 0.2904 0.7931 1
B B13 2 0.1394 0.4941 0.2898 1
B B14 2 0.1610 0.1026 0.2938 1
B B15 2 0.4423 0.2978 0.2938 1
B B16 2 0.4485 0.0925 0.7936 1
B B17 2 0.4591 0.3043 0.7829 1
B B18 2 0.4660 0.4901 0.7877 1
B B19 2 0.4713 0.1060 0.2748 1
O O20 2 0.0013 0.4673 0.1603 1
O O21 2 0.0067 0.0741 0.1675 1
O O22 2 0.0098 0.0887 0.8425 1
O O23 2 0.0217 0.2225 0.5021 1
O O24 2 0.0241 0.3305 0.3515 1
O O25 2 0.0284 0.0208 0.4959 1
O O26 2 0.0560 0.3781 0.9979 1
O O27 2 0.0586 0.4908 0.8603 1
O O28 2 0.0841 0.2639 0.8718 1
O O29 2 0.1038 0.1263 0.3727 1
O O30 2 0.3286 0.3282 0.6506 1
O O31 2 0.3335 0.2699 0.1660 1
O O32 2 0.3336 0.0898 0.8512 1
O O33 2 0.3356 0.3099 0.3543 1
O O34 2 0.3362 0.0893 0.1375 1
O O35 2 0.3523 0.4900 0.1535 1
O O36 2 0.3534 0.1186 0.6658 1
O O37 2 0.3684 0.4920 0.8560 1
O O38 2 0.3713 0.2911 0.8546 1
O O39 2 0.3894 0.1100 0.3515 1
O O40 2 0.6615 0.0667 0.8741 1
O O41 2 0.6624 0.3158 0.3703 1
O O42 2 0.6806 0.4654 0.8627 1
O O43 2 0.6814 0.2913 0.8495 1
O O44 2 0.6933 0.1211 0.3428 1
O O45 2 0.9543 0.2923 0.1438 1
O O46 2 0.9558 0.1794 0.9973 1
O O47 2 0.9643 0.1180 0.6395 1
O O48 2 0.9660 0.4232 0.5033 1
O O49 2 0.9788 0.3134 0.6624 1
] | 3.453 | 0.0 | 0.5819 | 0.0 |
MP | K3Bi2(NO3)9 | data_[K12Bi8N36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [13.7058]
_cell_length_b [13.7058]
_cell_length_c [13.7058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [K3Bi2(NO3)9]
_chemical_formula_sum '[K12 Bi8 N36 O108]'
_cell_volume [2574.5967]
_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 12 0.0619 0.6250 0.1881 1
Bi Bi1 8 0.0457 0.4543 0.5457 1
N N2 24 0.0858 0.8626 0.1027 1
N N3 12 0.0161 0.2339 0.6250 1
O O4 24 0.0019 0.8261 0.0860 1
O O5 24 0.0037 0.6518 0.8396 1
O O6 24 0.0547 0.1090 0.9400 1
O O7 24 0.0755 0.8931 0.5876 1
O O8 12 0.0505 0.8005 0.8750 1
] | 3.663 | 0.0 | 0.5962 | 0.0 |
MP | Mn(SbS2)2 | data_[Mn4Sb8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6778]
_cell_length_b [3.8294]
_cell_length_c [15.5028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn(SbS2)2]
_chemical_formula_sum '[Mn4 Sb8 S16]'
_cell_volume [689.1419]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.1460 0.5000 0.8734 1
Sb Sb3 4 0.2316 0.0000 0.3758 1
S S4 4 0.0058 0.0000 0.1633 1
S S5 4 0.1135 0.5000 0.4605 1
S S6 4 0.1547 0.5000 0.0373 1
S S7 4 0.1582 0.0000 0.6667 1
] | 0.656 | 0.013 | 0.2442 | 0.0188 |
MP | Rb4CO4 | data_[Rb8C2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.4441]
_cell_length_b [5.9742]
_cell_length_c [6.1113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2811]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Rb4CO4]
_chemical_formula_sum '[Rb8 C2 O8]'
_cell_volume [374.6376]
_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 4 0.1391 0.7016 0.8822 1
Rb Rb1 4 0.1486 0.2999 0.4610 1
C C2 2 0.0000 0.0714 0.0000 1
O O3 4 0.0816 0.2084 0.9322 1
O O4 4 0.0834 0.9301 0.2037 1
] | 1.439 | 0.204 | 0.3851 | 0.1583 |
MP | Be2CoAu | data_[Be4Co2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Co 1.8800 1.3500 0.7683
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.7283]
_cell_length_b [10.2572]
_cell_length_c [14.5157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Be2CoAu]
_chemical_formula_sum '[Be4 Co2 Au2]'
_cell_volume [1299.5626]
_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
[
Be Be0 4 0.2442 0.0000 0.0000 1
Co Co1 2 0.0000 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 0.732 | 2.236 | 0.2614 | 0.6925 |
MP | CaAlSiO5 | data_[Ca4Al4Si4O20]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.4303]
_cell_length_b [8.6857]
_cell_length_c [7.0303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3371]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaAlSiO5]
_chemical_formula_sum '[Ca4 Al4 Si4 O20]'
_cell_volume [363.1899]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.3272 0.7500 1
Al Al1 4 0.0000 0.0000 0.0000 1
Si Si2 4 0.0000 0.3146 0.2500 1
O O3 8 0.0963 0.2101 0.1065 1
O O4 8 0.1947 0.4352 0.3955 1
O O5 4 0.0000 0.0612 0.7500 1
] | 0.32 | 0.062 | 0.1514 | 0.0643 |
MP | Cs2ICl6F | data_[Cs8I4Cl24F4]
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
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6716]
_cell_length_b [10.6716]
_cell_length_c [10.6716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2ICl6F]
_chemical_formula_sum '[Cs8 I4 Cl24 F4]'
_cell_volume [1215.3082]
_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
I I1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2403 1
F F3 4 0.0000 0.0000 0.5000 1
] | 1.126 | 0.0 | 0.3369 | 0.0 |
MP | LaOF | data_[La2O2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0918]
_cell_length_b [4.0918]
_cell_length_c [5.8572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LaOF]
_chemical_formula_sum '[La2 O2 F2]'
_cell_volume [98.0648]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.2857 1
O O1 2 0.0000 0.0000 0.5000 1
F F2 2 0.0000 0.0000 0.0000 1
] | 4.569 | 0.0 | 0.6506 | 0.0 |
MP | Li3Fe(PO4)2 | data_[Li6Fe2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9217]
_cell_length_b [8.8314]
_cell_length_c [7.8539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Fe(PO4)2]
_chemical_formula_sum '[Li6 Fe2 P4 O16]'
_cell_volume [281.8400]
_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 0.3239 0.6400 0.8094 1
Li Li1 2 0.0000 0.0000 0.5000 1
Fe Fe2 2 0.5000 0.0000 0.0000 1
P P3 4 0.1930 0.1811 0.2212 1
O O4 4 0.1449 0.6315 0.4759 1
O O5 4 0.1740 0.1434 0.7458 1
O O6 4 0.2573 0.0983 0.4101 1
O O7 4 0.4752 0.1445 0.1911 1
] | 2.27 | 0.039 | 0.4835 | 0.0447 |
MP | Li2Mn3OF6 | data_[Li8Mn12O4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1610]
_cell_length_b [10.8329]
_cell_length_c [12.1015]
_cell_angle_alpha [116.2090]
_cell_angle_beta [101.0252]
_cell_angle_gamma [90.0525]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Mn3OF6]
_chemical_formula_sum '[Li8 Mn12 O4 F24]'
_cell_volume [593.0148]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0160 0.2498 0.9958 1
Li Li1 1 0.1732 0.5252 0.2097 1
Li Li2 1 0.1769 0.8456 0.4940 1
Li Li3 1 0.4707 0.8153 0.7995 1
Li Li4 1 0.4788 0.7487 0.0029 1
Li Li5 1 0.5403 0.0194 0.2083 1
Li Li6 1 0.7977 0.3509 0.5009 1
Li Li7 1 0.8300 0.2970 0.7797 1
Mn Mn8 1 0.0102 0.9854 0.9929 1
Mn Mn9 1 0.0553 0.8370 0.2190 1
Mn Mn10 1 0.1758 0.1907 0.3466 1
Mn Mn11 1 0.3234 0.5348 0.5208 1
Mn Mn12 1 0.3482 0.3080 0.6349 1
Mn Mn13 1 0.4076 0.1152 0.7785 1
Mn Mn14 1 0.4828 0.4761 0.9708 1
Mn Mn15 1 0.6155 0.3275 0.1985 1
Mn Mn16 1 0.6855 0.6873 0.3338 1
Mn Mn17 1 0.7258 0.0241 0.4995 1
Mn Mn18 1 0.8289 0.8115 0.6524 1
Mn Mn19 1 0.8834 0.6196 0.7884 1
O O20 1 0.4340 0.3430 0.4917 1
O O21 1 0.5691 0.1535 0.6501 1
O O22 1 0.6051 0.6693 0.6695 1
O O23 1 0.9051 0.8615 0.3710 1
F F24 1 0.0289 0.6775 0.4975 1
F F25 1 0.0646 0.4780 0.6413 1
F F26 1 0.0756 0.9674 0.6461 1
F F27 1 0.1212 0.8104 0.8174 1
F F28 1 0.1985 0.3045 0.8038 1
F F29 1 0.2076 0.0995 0.9201 1
F F30 1 0.2151 0.5987 0.9180 1
F F31 1 0.2709 0.8853 0.0848 1
F F32 1 0.3065 0.3888 0.0769 1
F F33 1 0.3165 0.6843 0.2131 1
F F34 1 0.3728 0.1705 0.1961 1
F F35 1 0.4046 0.0140 0.3423 1
F F36 1 0.4387 0.5182 0.3404 1
F F37 1 0.5374 0.8290 0.5026 1
F F38 1 0.6530 0.4632 0.8021 1
F F39 1 0.6579 0.9699 0.8032 1
F F40 1 0.7145 0.3047 0.9243 1
F F41 1 0.7158 0.8192 0.9405 1
F F42 1 0.7336 0.6679 0.0785 1
F F43 1 0.8205 0.5007 0.2039 1
F F44 1 0.8369 0.1767 0.0791 1
F F45 1 0.8958 0.0168 0.2071 1
F F46 1 0.9022 0.3443 0.3549 1
F F47 1 0.9715 0.1883 0.4970 1
] | 1.718 | 0.086 | 0.4221 | 0.0827 |
MP | ZrP2(HO3)2 | data_[Zr1P2H2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
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-3]
_cell_length_a [5.5171]
_cell_length_b [5.5171]
_cell_length_c [5.6238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [ZrP2(HO3)2]
_chemical_formula_sum '[Zr1 P2 H2 O6]'
_cell_volume [148.2446]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
P P1 2 0.3333 0.6667 0.2917 1
H H2 2 0.3333 0.6667 0.5414 1
O O3 6 0.1631 0.8033 0.2132 1
] | 4.131 | 0.003 | 0.6257 | 0.0058 |
MP | K4V2O7 | data_[K8V4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5057]
_cell_length_b [6.3437]
_cell_length_c [7.3767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K4V2O7]
_chemical_formula_sum '[K8 V4 O14]'
_cell_volume [481.9087]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1793 0.5000 0.7017 1
K K1 2 0.0000 0.0000 0.0000 1
K K2 2 0.0000 0.0000 0.5000 1
V V3 4 0.1355 0.5000 0.2014 1
O O4 8 0.1168 0.2782 0.3271 1
O O5 4 0.2151 0.0000 0.8593 1
O O6 2 0.0000 0.5000 0.0000 1
] | 3.441 | 0.0 | 0.5811 | 0.0 |
MP | H8W(S2N)2 | data_[H32W4S16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7830]
_cell_length_b [7.1258]
_cell_length_c [12.4687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H8W(S2N)2]
_chemical_formula_sum '[H32 W4 S16 N8]'
_cell_volume [869.2226]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1096 0.1315 0.1525 1
H H1 8 0.1704 0.6308 0.4355 1
H H2 4 0.0087 0.2500 0.2387 1
H H3 4 0.0308 0.7500 0.8921 1
H H4 4 0.0733 0.7500 0.3467 1
H H5 4 0.2450 0.7500 0.3340 1
W W6 4 0.2478 0.2500 0.5716 1
S S7 8 0.1502 0.5014 0.6405 1
S S8 4 0.0316 0.7500 0.1102 1
S S9 4 0.2182 0.2500 0.3962 1
N N10 4 0.0492 0.2500 0.1624 1
N N11 4 0.1651 0.7500 0.3881 1
] | 2.166 | 0.0 | 0.4729 | 0.0 |
MP | LaMnO3 | data_[La4Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5652]
_cell_length_b [8.0317]
_cell_length_c [5.5635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaMnO3]
_chemical_formula_sum '[La4 Mn4 O12]'
_cell_volume [248.6782]
_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 0.0065 0.2500 0.5026 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1965 0.5007 0.3033 1
O O3 4 0.0044 0.7500 0.0014 1
] | 1.101 | 0.168 | 0.3327 | 0.1372 |
MP | MnC5BrO5 | data_[Mn4C20Br4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8418]
_cell_length_b [11.4692]
_cell_length_c [6.1652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnC5BrO5]
_chemical_formula_sum '[Mn4 C20 Br4 O20]'
_cell_volume [837.3340]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1196 0.7500 0.9494 1
C C1 8 0.0343 0.6317 0.8134 1
C C2 8 0.2161 0.6339 0.0648 1
C C3 4 0.0278 0.7500 0.1904 1
Br Br4 4 0.2475 0.7500 0.6150 1
O O5 8 0.0156 0.0566 0.2652 1
O O6 8 0.2250 0.0633 0.6333 1
O O7 4 0.0310 0.2500 0.6598 1
] | 2.804 | 0.507 | 0.5323 | 0.2985 |
MP | Lu(HO)3 | data_[Lu4H12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
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 [5.2968]
_cell_length_b [10.1112]
_cell_length_c [6.1674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Lu(HO)3]
_chemical_formula_sum '[Lu4 H12 O12]'
_cell_volume [328.6834]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.0093 0.1703 0.4622 1
H H1 4 0.2402 0.0261 0.8051 1
H H2 4 0.3104 0.6126 0.7268 1
H H3 4 0.4097 0.1934 0.1898 1
O O4 4 0.2088 0.0062 0.6503 1
O O5 4 0.2230 0.6943 0.7556 1
O O6 4 0.2256 0.1811 0.1722 1
] | 4.343 | 0.058 | 0.638 | 0.061 |
MP | PH8N4Cl | data_[P4H32N16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.7868]
_cell_length_b [16.5378]
_cell_length_c [7.7501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [PH8N4Cl]
_chemical_formula_sum '[P4 H32 N16 Cl4]'
_cell_volume [613.5179]
_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
[
P P0 4 0.0000 0.1272 0.2500 1
H H1 8 0.1984 0.2460 0.3515 1
H H2 8 0.2290 0.1683 0.4999 1
H H3 8 0.2408 0.0111 0.1690 1
H H4 8 0.2422 0.4148 0.5116 1
N N5 8 0.1387 0.1896 0.3892 1
N N6 8 0.1716 0.0657 0.1252 1
Cl Cl7 4 0.0000 0.3855 0.2500 1
] | 4.765 | 0.005 | 0.6611 | 0.0088 |
MP | BaAgSF | data_[Ba2Ag2S2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.3044]
_cell_length_b [4.3044]
_cell_length_c [9.4199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BaAgSF]
_chemical_formula_sum '[Ba2 Ag2 S2 F2]'
_cell_volume [174.5331]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.8328 1
Ag Ag1 2 0.0000 0.0000 0.5000 1
S S2 2 0.0000 0.5000 0.3244 1
F F3 2 0.0000 0.0000 0.0000 1
] | 1.432 | 0.0 | 0.3841 | 0.0 |
MP | KP2H5O8 | data_[K4P8H20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9360]
_cell_length_b [10.8711]
_cell_length_c [9.6711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0765]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KP2H5O8]
_chemical_formula_sum '[K4 P8 H20 O32]'
_cell_volume [761.7680]
_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 0.2098 0.6235 0.6397 1
P P1 4 0.1105 0.5700 0.2287 1
P P2 4 0.3523 0.2256 0.2126 1
H H3 4 0.0338 0.2104 0.1720 1
H H4 4 0.1290 0.5243 0.9557 1
H H5 4 0.2914 0.0806 0.8669 1
H H6 4 0.4338 0.2431 0.5190 1
H H7 4 0.4364 0.5796 0.1982 1
O O8 4 0.0814 0.6984 0.2836 1
O O9 4 0.0822 0.0028 0.3452 1
O O10 4 0.1454 0.2168 0.1117 1
O O11 4 0.2094 0.5754 0.1232 1
O O12 4 0.2249 0.0035 0.8794 1
O O13 4 0.4033 0.2005 0.8585 1
O O14 4 0.4245 0.0879 0.2485 1
O O15 4 0.4589 0.2109 0.6248 1
] | 5.619 | 0.0 | 0.7025 | 0.0 |
MP | Os(OF)2 | data_[Os2O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7677]
_cell_length_b [5.7957]
_cell_length_c [6.7963]
_cell_angle_alpha [85.3281]
_cell_angle_beta [70.7024]
_cell_angle_gamma [69.2193]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Os(OF)2]
_chemical_formula_sum '[Os2 O4 F4]'
_cell_volume [200.3098]
_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
[
Os Os0 2 0.1356 0.5267 0.8388 1
O O1 2 0.3542 0.7003 0.8273 1
O O2 2 0.4500 0.7230 0.6233 1
F F3 2 0.1111 0.2016 0.2371 1
F F4 2 0.3867 0.2083 0.7945 1
] | 0.958 | 0.895 | 0.3071 | 0.4257 |
MP | VCu3(SeS)2 | data_[V2Cu6Se4S4]
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
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [7.7117]
_cell_length_b [7.8677]
_cell_length_c [5.5154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [VCu3(SeS)2]
_chemical_formula_sum '[V2 Cu6 Se4 S4]'
_cell_volume [334.6375]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.0000 0.9993 1
Cu Cu1 4 0.2500 0.2500 0.9859 1
Cu Cu2 2 0.0000 0.0000 0.5080 1
Se Se3 4 0.2496 0.0000 0.2449 1
S S4 4 0.0000 0.2300 0.7655 1
] | 0.891 | 0.0 | 0.2943 | 0.0 |
MP | V2Bi24O41 | data_[V2Bi24O41]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P222]
_cell_length_a [10.3521]
_cell_length_b [10.3552]
_cell_length_c [10.4441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [16]
_chemical_formula_structural [V2Bi24O41]
_chemical_formula_sum '[V2 Bi24 O41]'
_cell_volume [1119.5985]
_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
[
V V0 1 0.0000 0.0000 0.0000 1
V V1 1 0.5000 0.5000 0.5000 1
Bi Bi2 4 0.0229 0.3205 0.8203 1
Bi Bi3 4 0.1646 0.3328 0.4816 1
Bi Bi4 4 0.1801 0.0198 0.6698 1
Bi Bi5 4 0.3207 0.1776 0.9754 1
Bi Bi6 4 0.3236 0.4753 0.1774 1
Bi Bi7 4 0.4740 0.1806 0.3215 1
O O8 4 0.0039 0.2464 0.3687 1
O O9 4 0.0979 0.0991 0.0954 1
O O10 4 0.1328 0.4926 0.7584 1
O O11 4 0.1997 0.1989 0.8007 1
O O12 4 0.2434 0.1309 0.5039 1
O O13 4 0.2529 0.3678 0.0076 1
O O14 4 0.2988 0.3025 0.2986 1
O O15 4 0.3685 0.0076 0.2535 1
O O16 4 0.4034 0.4033 0.5991 1
O O17 4 0.4929 0.2468 0.8687 1
O O18 1 0.0000 0.5000 0.5000 1
] | 1.805 | 0.008 | 0.4327 | 0.0128 |
MP | TeP4H26(NO5)4 | data_[Te2P8H52N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8865]
_cell_length_b [22.3279]
_cell_length_c [7.9498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2312]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeP4H26(NO5)4]
_chemical_formula_sum '[Te2 P8 H52 N8 O40]'
_cell_volume [1096.4763]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.0000 0.0000 0.0000 1
P P1 4 0.2840 0.6214 0.1367 1
P P2 4 0.4891 0.2135 0.4829 1
H H3 4 0.0456 0.6733 0.6738 1
H H4 4 0.0935 0.6327 0.5177 1
H H5 4 0.1124 0.1833 0.0559 1
H H6 4 0.1256 0.0785 0.6065 1
H H7 4 0.1439 0.7082 0.5365 1
H H8 4 0.1526 0.5359 0.8306 1
H H9 4 0.2259 0.7011 0.2837 1
H H10 4 0.2497 0.0516 0.4805 1
H H11 4 0.2557 0.5637 0.4172 1
H H12 4 0.3407 0.0600 0.0765 1
H H13 4 0.3453 0.2242 0.7453 1
H H14 4 0.3485 0.1140 0.6188 1
H H15 4 0.3708 0.0443 0.7161 1
N N16 4 0.0421 0.6749 0.5436 1
N N17 4 0.2765 0.0716 0.6072 1
O O18 4 0.1440 0.5982 0.9409 1
O O19 4 0.1471 0.6698 0.1821 1
O O20 4 0.1512 0.0048 0.2738 1
O O21 4 0.1896 0.0598 0.9726 1
O O22 4 0.1967 0.5655 0.5141 1
O O23 4 0.2966 0.2495 0.8292 1
O O24 4 0.3008 0.7484 0.9362 1
O O25 4 0.3833 0.5748 0.2908 1
O O26 4 0.4165 0.1876 0.6217 1
O O27 4 0.4923 0.6573 0.1404 1
] | 3.539 | 0.034 | 0.5879 | 0.0402 |
MP | TaNb2W | data_[Ta2Nb4W2]
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
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.3693]
_cell_length_b [11.1757]
_cell_length_c [15.7064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TaNb2W]
_chemical_formula_sum '[Ta2 Nb4 W2]'
_cell_volume [1644.6003]
_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
[
Ta Ta0 2 0.0000 0.0000 0.0000 1
Nb Nb1 4 0.2441 0.5000 0.5000 1
W W2 2 0.0000 0.5000 0.5000 1
] | 0.027 | 4.923 | 0.0232 | 0.9653 |
MP | V2OF5 | data_[V6O3F15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3_1]
_cell_length_a [5.3009]
_cell_length_b [5.3009]
_cell_length_c [13.4958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [V2OF5]
_chemical_formula_sum '[V6 O3 F15]'
_cell_volume [328.4138]
_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
[
V V0 3 0.0119 0.6762 0.0006 1
V V1 3 0.0185 0.6597 0.4928 1
O O2 3 0.2181 0.5769 0.4167 1
F F3 3 0.0039 0.0673 0.7505 1
F F4 3 0.0829 0.4124 0.9168 1
F F5 3 0.2482 0.0054 0.9124 1
F F6 3 0.4193 0.0770 0.2536 1
F F7 3 0.5911 0.2390 0.7561 1
] | 1.88 | 0.002 | 0.4416 | 0.0042 |
MP | CsEuAsS3 | data_[Cs4Eu4As4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Eu 1.2000 1.8500 1.1985
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6295]
_cell_length_b [8.4710]
_cell_length_c [8.9331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsEuAsS3]
_chemical_formula_sum '[Cs4 Eu4 As4 S12]'
_cell_volume [706.2073]
_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 0.4065 0.5729 0.7732 1
Eu Eu1 4 0.0640 0.2169 0.5308 1
As As2 4 0.2142 0.5473 0.3454 1
S S3 4 0.0254 0.5169 0.7149 1
S S4 4 0.2324 0.5822 0.0991 1
S S5 4 0.3143 0.1908 0.9161 1
] | 0.536 | 0.0 | 0.2146 | 0.0 |
MP | Rb2U(SiO3)4 | data_[Rb4U2Si8O24]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9162]
_cell_length_b [8.4945]
_cell_length_c [11.3757]
_cell_angle_alpha [72.9966]
_cell_angle_beta [88.7880]
_cell_angle_gamma [77.2640]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2U(SiO3)4]
_chemical_formula_sum '[Rb4 U2 Si8 O24]'
_cell_volume [622.7132]
_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 0.1772 0.7296 0.3538 1
Rb Rb1 2 0.1963 0.6904 0.9945 1
U U2 2 0.3246 0.2825 0.8261 1
Si Si3 2 0.0303 0.3222 0.2875 1
Si Si4 2 0.3011 0.2428 0.5162 1
Si Si5 2 0.3253 0.8620 0.6254 1
Si Si6 2 0.3822 0.1317 0.1669 1
O O7 2 0.0599 0.5048 0.8183 1
O O8 2 0.1437 0.1443 0.8585 1
O O9 2 0.1459 0.7646 0.6411 1
O O10 2 0.1598 0.3584 0.3931 1
O O11 2 0.1682 0.1805 0.2308 1
O O12 2 0.2272 0.0636 0.5656 1
O O13 2 0.2781 0.3395 0.6189 1
O O14 2 0.3773 0.2515 0.0266 1
O O15 2 0.4249 0.9313 0.1813 1
O O16 2 0.4434 0.8265 0.7555 1
O O17 2 0.4674 0.7978 0.5237 1
O O18 2 0.4917 0.5826 0.2034 1
] | 2.449 | 0.0 | 0.5008 | 0.0 |
MP | MgMn2O4 | data_[Mg4Mn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.2135]
_cell_length_b [8.9605]
_cell_length_c [10.8826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgMn2O4]
_chemical_formula_sum '[Mg4 Mn8 O16]'
_cell_volume [310.5378]
_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 0.0440 0.2149 0.6556 1
Mn Mn1 4 0.1697 0.0539 0.8892 1
Mn Mn2 4 0.4858 0.5826 0.1167 1
O O3 4 0.0604 0.5240 0.2216 1
O O4 4 0.2239 0.0950 0.0666 1
O O5 4 0.4866 0.1243 0.5581 1
O O6 4 0.4970 0.2146 0.8211 1
] | 0.844 | 0.095 | 0.285 | 0.0893 |
MP | RbTaO3 | data_[Rb3Ta3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7819]
_cell_length_b [5.7819]
_cell_length_c [7.0975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [RbTaO3]
_chemical_formula_sum '[Rb3 Ta3 O9]'
_cell_volume [205.4869]
_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
[
Rb Rb0 3 0.0000 0.0000 0.9772 1
Ta Ta1 3 0.0000 0.0000 0.4884 1
O O2 9 0.1687 0.3375 0.2995 1
] | 2.511 | 0.053 | 0.5066 | 0.0569 |
MP | TaTlPt | data_[Ta4Tl4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3257]
_cell_length_b [6.3257]
_cell_length_c [6.3257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TaTlPt]
_chemical_formula_sum '[Ta4 Tl4 Pt4]'
_cell_volume [253.1249]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0000 0.0000 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
Pt Pt2 4 0.2500 0.2500 0.7500 1
] | 0.966 | 0.336 | 0.3086 | 0.226 |
MP | Ba3LiTi5Nb3O21 | data_[Ba12Li4Ti20Nb12O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [16.0287]
_cell_length_b [9.2004]
_cell_length_c [11.7459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba3LiTi5Nb3O21]
_chemical_formula_sum '[Ba12 Li4 Ti20 Nb12 O84]'
_cell_volume [1732.1779]
_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 0.2041 0.2008 0.2501 1
Ba Ba1 4 0.0000 0.4028 0.7512 1
Li Li2 4 0.0000 0.0052 0.7541 1
Ti Ti3 8 0.1253 0.1206 0.9067 1
Ti Ti4 8 0.1257 0.1257 0.5894 1
Ti Ti5 4 0.0000 0.2481 0.4155 1
Nb Nb6 8 0.1679 0.4985 0.4972 1
Nb Nb7 4 0.0000 0.2459 0.0907 1
O O8 8 0.0833 0.3962 0.3997 1
O O9 8 0.0843 0.4006 0.1038 1
O O10 8 0.1017 0.1004 0.4268 1
O O11 8 0.1018 0.1030 0.0736 1
O O12 8 0.1019 0.1005 0.7494 1
O O13 8 0.1559 0.3229 0.9014 1
O O14 8 0.1571 0.3236 0.6009 1
O O15 8 0.2402 0.0717 0.5997 1
O O16 8 0.2410 0.0725 0.8959 1
O O17 4 0.0000 0.1968 0.2521 1
O O18 4 0.0000 0.2000 0.9225 1
O O19 4 0.0000 0.2036 0.5743 1
] | 2.123 | 0.011 | 0.4684 | 0.0164 |
MP | Zn3GaB6PO12 | data_[Zn9Ga3B18P3O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [10.9130]
_cell_length_b [10.9130]
_cell_length_c [6.6500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zn3GaB6PO12]
_chemical_formula_sum '[Zn9 Ga3 B18 P3 O36]'
_cell_volume [685.8765]
_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
[
Zn Zn0 9 0.2220 0.4439 0.7777 1
Ga Ga1 3 0.0000 0.0000 0.6528 1
B B2 18 0.0020 0.2520 0.5007 1
P P3 3 0.0000 0.0000 0.9923 1
O O4 18 0.0010 0.2852 0.2856 1
O O5 9 0.0490 0.5245 0.2447 1
O O6 9 0.1842 0.0921 0.5231 1
] | 4.201 | 0.0 | 0.6298 | 0.0 |
MP | LiNiPO4 | data_[Li8Ni8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6198]
_cell_length_b [10.5537]
_cell_length_c [9.9560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7742]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiNiPO4]
_chemical_formula_sum '[Li8 Ni8 P8 O32]'
_cell_volume [590.2031]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1281 0.1416 0.8871 1
Li Li1 4 0.3887 0.6633 0.6416 1
Ni Ni2 4 0.1199 0.5927 0.2315 1
Ni Ni3 4 0.3462 0.1233 0.4857 1
P P4 4 0.1249 0.6457 0.9093 1
P P5 4 0.3767 0.1085 0.1613 1
O O6 4 0.0825 0.7140 0.0448 1
O O7 4 0.1046 0.0662 0.6241 1
O O8 4 0.1442 0.0269 0.1503 1
O O9 4 0.1650 0.7333 0.7901 1
O O10 4 0.3472 0.5587 0.9241 1
O O11 4 0.3734 0.1927 0.2918 1
O O12 4 0.3895 0.1925 0.0325 1
O O13 4 0.4057 0.5167 0.3332 1
] | 3.27 | 0.06 | 0.5688 | 0.0626 |
MP | KVH2SeO7 | data_[K4V4H8Se4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
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 [P2_1/c]
_cell_length_a [7.5140]
_cell_length_b [10.7235]
_cell_length_c [10.5089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.4688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KVH2SeO7]
_chemical_formula_sum '[K4 V4 H8 Se4 O28]'
_cell_volume [634.4931]
_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 0.3349 0.5692 0.7550 1
V V1 4 0.0771 0.5906 0.2466 1
H H2 4 0.4498 0.1658 0.1228 1
H H3 4 0.4532 0.1376 0.9759 1
Se Se4 4 0.0977 0.1963 0.6352 1
O O5 4 0.0248 0.7300 0.7789 1
O O6 4 0.1160 0.6905 0.0757 1
O O7 4 0.1300 0.5377 0.4173 1
O O8 4 0.2034 0.0535 0.4155 1
O O9 4 0.2314 0.0552 0.7244 1
O O10 4 0.3169 0.2078 0.2038 1
O O11 4 0.4473 0.6619 0.4052 1
] | 2.591 | 0.027 | 0.5138 | 0.0335 |
MP | Ta2O5 | data_[Ta12O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.7679]
_cell_length_b [7.0739]
_cell_length_c [7.2319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ta2O5]
_chemical_formula_sum '[Ta12 O30]'
_cell_volume [555.1107]
_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
[
Ta Ta0 4 0.4971 0.2640 0.0048 1
Ta Ta1 2 0.1982 0.5000 0.4179 1
Ta Ta2 2 0.2277 0.0000 0.9762 1
Ta Ta3 2 0.2655 0.5000 0.0121 1
Ta Ta4 2 0.2665 0.0000 0.5213 1
O O5 4 0.1453 0.3009 0.9621 1
O O6 4 0.1456 0.2306 0.3427 1
O O7 4 0.3478 0.2103 0.0326 1
O O8 4 0.3846 0.1940 0.7053 1
O O9 2 0.0362 0.5000 0.1275 1
O O10 2 0.0524 0.0000 0.9159 1
O O11 2 0.1790 0.0000 0.6771 1
O O12 2 0.2262 0.5000 0.7038 1
O O13 2 0.2965 0.0000 0.2913 1
O O14 2 0.3137 0.5000 0.3318 1
O O15 2 0.4487 0.5000 0.1019 1
] | 3.073 | 0.058 | 0.5539 | 0.061 |
MP | P2Ir | data_[P8Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7954]
_cell_length_b [5.8377]
_cell_length_c [5.9007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3068]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2Ir]
_chemical_formula_sum '[P8 Ir4]'
_cell_volume [185.9873]
_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
[
P P0 4 0.1579 0.1189 0.8709 1
P P1 4 0.3341 0.6236 0.1890 1
Ir Ir2 4 0.2717 0.5007 0.7918 1
] | 0.633 | 0.0 | 0.2387 | 0.0 |
MP | Zn4GeN4 | data_[Zn16Ge4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.3007]
_cell_length_b [11.0891]
_cell_length_c [8.0463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Zn4GeN4]
_chemical_formula_sum '[Zn16 Ge4 N16]'
_cell_volume [472.9608]
_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
[
Zn Zn0 8 0.2124 0.1346 0.8731 1
Zn Zn1 4 0.2426 0.7500 0.2500 1
Zn Zn2 4 0.2500 0.0000 0.5535 1
Ge Ge3 4 0.2500 0.0000 0.2058 1
N N4 8 0.0176 0.5949 0.1681 1
N N5 8 0.0804 0.1291 0.1038 1
] | 0.155 | 0.148 | 0.0896 | 0.1249 |
MP | Na2(ReS2)3 | data_[Na16Re24S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.0646]
_cell_length_b [9.7355]
_cell_length_c [11.6542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7072]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2(ReS2)3]
_chemical_formula_sum '[Na16 Re24 S48]'
_cell_volume [1820.6421]
_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 0.1258 0.2291 0.0080 1
Na Na1 4 0.0000 0.2111 0.7500 1
Na Na2 4 0.0000 0.4272 0.2500 1
Re Re3 8 0.1558 0.1449 0.4679 1
Re Re4 8 0.2025 0.3958 0.4146 1
Re Re5 8 0.2029 0.3178 0.6327 1
S S6 8 0.0317 0.0068 0.4228 1
S S7 8 0.0744 0.3466 0.5134 1
S S8 8 0.1364 0.4045 0.8078 1
S S9 8 0.1618 0.2257 0.2711 1
S S10 8 0.1634 0.0833 0.6680 1
S S11 8 0.2489 0.4577 0.0732 1
] | 1.511 | 0.0 | 0.3952 | 0.0 |
MP | Na2SO4 | data_[Na8S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.7103]
_cell_length_b [9.0605]
_cell_length_c [7.0275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na2SO4]
_chemical_formula_sum '[Na8 S4 O16]'
_cell_volume [363.5880]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1852 0.2500 1
Na Na1 4 0.0000 0.5000 0.0000 1
S S2 4 0.0000 0.1516 0.7500 1
O O3 8 0.0000 0.2462 0.5777 1
O O4 8 0.2134 0.0543 0.7500 1
] | 4.971 | 0.004 | 0.6717 | 0.0073 |
MP | Na7Fe4(AsO4)6 | data_[Na42Fe24As36O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [14.0467]
_cell_length_b [14.0467]
_cell_length_c [18.7364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Na7Fe4(AsO4)6]
_chemical_formula_sum '[Na42 Fe24 As36 O144]'
_cell_volume [3201.6023]
_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 36 0.0164 0.2275 0.4484 1
Na Na1 6 0.0000 0.0000 0.0000 1
Fe Fe2 18 0.0000 0.2220 0.2500 1
Fe Fe3 6 0.0000 0.0000 0.2500 1
As As4 36 0.0118 0.1936 0.6451 1
O O5 36 0.0111 0.3929 0.5099 1
O O6 36 0.0150 0.1556 0.5602 1
O O7 36 0.0621 0.5243 0.8475 1
O O8 36 0.0697 0.1396 0.8082 1
] | 0.576 | 0.015 | 0.2248 | 0.021 |
MP | AlWF5 | data_[Al2W2F10]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.8066]
_cell_length_b [6.5695]
_cell_length_c [7.8935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [AlWF5]
_chemical_formula_sum '[Al2 W2 F10]'
_cell_volume [197.3969]
_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 0.0000 0.5000 1
W W1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0000 0.0000 0.2734 1
F F3 4 0.0000 0.2783 0.5000 1
F F4 2 0.0000 0.5000 0.0000 1
] | 0.522 | 0.357 | 0.2109 | 0.2357 |
MP | Na3Fe2(PO4)3 | data_[Na12Fe8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8524]
_cell_length_b [9.0371]
_cell_length_c [15.3348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3Fe2(PO4)3]
_chemical_formula_sum '[Na12 Fe8 P12 O48]'
_cell_volume [1005.8193]
_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 0.0481 0.2086 0.8290 1
Na Na1 4 0.3611 0.2192 0.6792 1
Na Na2 4 0.3701 0.5291 0.8068 1
Fe Fe3 4 0.1344 0.5394 0.8967 1
Fe Fe4 4 0.3618 0.5378 0.5997 1
P P5 4 0.0295 0.1075 0.1453 1
P P6 4 0.2562 0.6170 0.1496 1
P P7 4 0.4677 0.2474 0.5004 1
O O8 4 0.0201 0.2259 0.6671 1
O O9 4 0.0712 0.0132 0.2421 1
O O10 4 0.0910 0.5910 0.1566 1
O O11 4 0.1505 0.5504 0.4539 1
O O12 4 0.1936 0.0840 0.1358 1
O O13 4 0.2011 0.5698 0.0388 1
O O14 4 0.2931 0.1483 0.4401 1
O O15 4 0.3152 0.7165 0.6723 1
O O16 4 0.3585 0.6517 0.9276 1
O O17 4 0.4246 0.5185 0.2322 1
O O18 4 0.4478 0.1508 0.0749 1
O O19 4 0.4756 0.1669 0.9157 1
] | 2.184 | 0.041 | 0.4748 | 0.0465 |
MP | SnO2 | data_[Sn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.0572]
_cell_length_b [4.0572]
_cell_length_c [10.3560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [SnO2]
_chemical_formula_sum '[Sn4 O8]'
_cell_volume [170.4713]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.0000 0.0000 1
O O1 8 0.0000 0.0000 0.2029 1
] | 1.308 | 0.087 | 0.3659 | 0.0835 |
MP | Pd(Se3Br)2 | data_[Pd1Se6Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8452]
_cell_length_b [7.8062]
_cell_length_c [8.2000]
_cell_angle_alpha [65.4949]
_cell_angle_beta [85.4830]
_cell_angle_gamma [79.3054]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pd(Se3Br)2]
_chemical_formula_sum '[Pd1 Se6 Br2]'
_cell_volume [277.3062]
_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
[
Pd Pd0 1 0.0000 0.0000 0.0000 1
Se Se1 2 0.0513 0.5174 0.7553 1
Se Se2 2 0.1475 0.7293 0.2807 1
Se Se3 2 0.1636 0.2177 0.4921 1
Br Br4 2 0.3796 0.8409 0.8642 1
] | 0.934 | 0.003 | 0.3026 | 0.0058 |
MP | Li5MnO3F2 | data_[Li10Mn2O6F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5346]
_cell_length_b [3.9501]
_cell_length_c [5.9965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2824]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li5MnO3F2]
_chemical_formula_sum '[Li10 Mn2 O6 F4]'
_cell_volume [214.4439]
_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 0.1734 0.5000 0.3772 1
Li Li1 4 0.2027 0.5000 0.8110 1
Li Li2 2 0.0000 0.0000 0.0000 1
Mn Mn3 2 0.0000 0.0000 0.5000 1
O O4 4 0.1389 0.0000 0.3231 1
O O5 2 0.0000 0.5000 0.5000 1
F F6 4 0.1795 0.0000 0.8541 1
] | 1.437 | 0.054 | 0.3848 | 0.0577 |
MP | K6Sn25 | data_[K24Sn100]
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
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [16.6123]
_cell_length_b [16.6123]
_cell_length_c [16.6123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [K6Sn25]
_chemical_formula_sum '[K24 Sn100]'
_cell_volume [4584.4560]
_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 12 0.0603 0.6250 0.1897 1
K K1 8 0.0596 0.4404 0.5596 1
K K2 4 0.1250 0.8750 0.3750 1
Sn Sn3 24 0.0024 0.7037 0.9560 1
Sn Sn4 24 0.0108 0.1244 0.8173 1
Sn Sn5 24 0.0833 0.6522 0.4108 1
Sn Sn6 12 0.0798 0.3750 0.3298 1
Sn Sn7 8 0.0302 0.5302 0.9698 1
Sn Sn8 8 0.0744 0.0744 0.0744 1
] | 0.02 | 0.005 | 0.0183 | 0.0088 |
MP | Li8PtO6 | data_[Li24Pt3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.4875]
_cell_length_b [5.4875]
_cell_length_c [15.1618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li8PtO6]
_chemical_formula_sum '[Li24 Pt3 O18]'
_cell_volume [395.3975]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0167 0.7019 0.2162 1
Li Li1 6 0.0000 0.0000 0.3427 1
Pt Pt2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0129 0.6963 0.0802 1
] | 2.161 | 0.0 | 0.4724 | 0.0 |
MP | CrO2 | data_[Cr4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.3202]
_cell_length_b [5.5028]
_cell_length_c [5.0226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CrO2]
_chemical_formula_sum '[Cr4 O8]'
_cell_volume [119.4021]
_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 0.0000 0.1449 0.7500 1
O O1 8 0.2368 0.1163 0.4162 1
] | 0.274 | 0.036 | 0.1358 | 0.042 |
MP | Li12Cr3CoP4(CO7)4 | data_[Li12Cr3Co1P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.6303]
_cell_length_b [6.4653]
_cell_length_c [10.0025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li12Cr3CoP4(CO7)4]
_chemical_formula_sum '[Li12 Cr3 Co1 P4 C4 O28]'
_cell_volume [556.3839]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2731 0.2740 0.8723 1
Li Li1 2 0.2732 0.2751 0.3747 1
Li Li2 2 0.7257 0.2264 0.6268 1
Li Li3 2 0.7266 0.2258 0.1269 1
Li Li4 1 0.1017 0.5000 0.1166 1
Li Li5 1 0.1023 0.5000 0.6173 1
Li Li6 1 0.8963 0.0000 0.8821 1
Li Li7 1 0.9029 0.0000 0.3849 1
Cr Cr8 1 0.3334 0.0000 0.1063 1
Cr Cr9 1 0.6645 0.5000 0.8927 1
Cr Cr10 1 0.6659 0.5000 0.3953 1
Co Co11 1 0.3319 0.0000 0.6029 1
P P12 1 0.4103 0.5000 0.6392 1
P P13 1 0.4111 0.5000 0.1402 1
P P14 1 0.5845 0.0000 0.8581 1
P P15 1 0.5890 0.0000 0.3620 1
C C16 1 0.0305 0.0000 0.1472 1
C C17 1 0.0395 0.0000 0.6490 1
C C18 1 0.9679 0.5000 0.8525 1
C C19 1 0.9682 0.5000 0.3524 1
O O20 2 0.3110 0.3124 0.5837 1
O O21 2 0.3116 0.3133 0.0840 1
O O22 2 0.6868 0.1862 0.9113 1
O O23 2 0.6889 0.1867 0.4179 1
O O24 1 0.0573 0.0000 0.0227 1
O O25 1 0.0729 0.0000 0.5251 1
O O26 1 0.1094 0.5000 0.3150 1
O O27 1 0.1095 0.5000 0.8161 1
O O28 1 0.1482 0.0000 0.2388 1
O O29 1 0.1552 0.0000 0.7417 1
O O30 1 0.4194 0.5000 0.7950 1
O O31 1 0.4201 0.5000 0.2958 1
O O32 1 0.4212 0.0000 0.9103 1
O O33 1 0.4221 0.0000 0.4090 1
O O34 1 0.5677 0.0000 0.7016 1
O O35 1 0.5778 0.5000 0.5933 1
O O36 1 0.5779 0.5000 0.0931 1
O O37 1 0.5797 0.0000 0.2064 1
O O38 1 0.8504 0.5000 0.2612 1
O O39 1 0.8511 0.5000 0.7603 1
O O40 1 0.8894 0.0000 0.1850 1
O O41 1 0.8964 0.0000 0.6819 1
O O42 1 0.9394 0.5000 0.9768 1
O O43 1 0.9412 0.5000 0.4771 1
] | 1.551 | 0.074 | 0.4006 | 0.0737 |
MP | CsU2F9 | data_[Cs4U8F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.7098]
_cell_length_b [7.1188]
_cell_length_c [8.7496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CsU2F9]
_chemical_formula_sum '[Cs4 U8 F36]'
_cell_volume [863.8574]
_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 0.4970 0.3918 0.2482 1
U U1 4 0.2081 0.4069 0.2897 1
U U2 4 0.2805 0.0947 0.6994 1
F F3 4 0.0568 0.4166 0.1617 1
F F4 4 0.1587 0.1044 0.1337 1
F F5 4 0.1639 0.1726 0.4303 1
F F6 4 0.1682 0.2696 0.7241 1
F F7 4 0.1878 0.4522 0.0148 1
F F8 4 0.3156 0.0487 0.9861 1
F F9 4 0.3325 0.2137 0.2764 1
F F10 4 0.3346 0.3139 0.5721 1
F F11 4 0.3409 0.3865 0.8632 1
] | 0.178 | 0.0 | 0.0993 | 0.0 |
MP | Li2Cr3FeO8 | data_[Li4Cr6Fe2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2956]
_cell_length_b [5.8856]
_cell_length_c [5.9953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Cr3FeO8]
_chemical_formula_sum '[Li4 Cr6 Fe2 O16]'
_cell_volume [298.9884]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Li Li1 2 0.0000 0.5000 0.0000 1
Cr Cr2 4 0.2500 0.2500 0.5000 1
Cr Cr3 2 0.0000 0.5000 0.5000 1
Fe Fe4 2 0.0000 0.0000 0.5000 1
O O5 8 0.0210 0.2499 0.2883 1
O O6 4 0.2391 0.5000 0.7048 1
O O7 4 0.2422 0.0000 0.7047 1
] | 0.391 | 0.098 | 0.1739 | 0.0914 |
MP | Ca2SnS4 | data_[Ca16Sn8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [16.8075]
_cell_length_b [7.1708]
_cell_length_c [11.7826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Ca2SnS4]
_chemical_formula_sum '[Ca16 Sn8 S32]'
_cell_volume [1420.0771]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0506 0.2901 0.7452 1
Ca Ca1 4 0.1199 0.3073 0.3826 1
Ca Ca2 4 0.1233 0.7719 0.9948 1
Ca Ca3 4 0.1880 0.8185 0.6314 1
Sn Sn4 4 0.0285 0.2192 0.1028 1
Sn Sn5 4 0.2362 0.8116 0.2746 1
S S6 4 0.0177 0.4531 0.9621 1
S S7 4 0.0332 0.0694 0.5434 1
S S8 4 0.0475 0.6948 0.7668 1
S S9 4 0.1187 0.6382 0.2250 1
S S10 4 0.1591 0.1413 0.1657 1
S S11 4 0.1772 0.0451 0.8256 1
S S12 4 0.1821 0.4124 0.6110 1
S S13 4 0.2400 0.0258 0.4349 1
] | 2.026 | 0.113 | 0.458 | 0.1019 |
MP | Li2TiO3 | data_[Li16Ti8O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.1000]
_cell_length_b [8.8527]
_cell_length_c [9.8346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2056]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2TiO3]
_chemical_formula_sum '[Li16 Ti8 O24]'
_cell_volume [436.9919]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2398 0.0798 0.9996 1
Li Li1 4 0.0000 0.0843 0.2500 1
Li Li2 4 0.2500 0.2500 0.5000 1
Ti Ti3 4 0.0000 0.2504 0.7500 1
Ti Ti4 4 0.0000 0.4174 0.2500 1
O O5 8 0.1053 0.4155 0.6370 1
O O6 8 0.1393 0.0939 0.6344 1
O O7 8 0.1406 0.2635 0.1369 1
] | 3.034 | 0.0 | 0.5509 | 0.0 |
MP | LiMn2O4 | data_[Li4Mn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.8660]
_cell_length_b [5.8660]
_cell_length_c [9.7639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [LiMn2O4]
_chemical_formula_sum '[Li4 Mn8 O16]'
_cell_volume [290.9677]
_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 0.0000 0.0000 0.4974 1
Li Li1 2 0.3333 0.6667 0.8867 1
Mn Mn2 6 0.1689 0.3377 0.2153 1
Mn Mn3 2 0.3333 0.6667 0.4931 1
O O4 6 0.0336 0.5168 0.3297 1
O O5 6 0.1581 0.3162 0.6068 1
O O6 2 0.0000 0.0000 0.3118 1
O O7 2 0.3333 0.6667 0.1094 1
] | 0.079 | 0.027 | 0.0537 | 0.0335 |
MP | Sb3IO4 | data_[Sb24I8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [19.2914]
_cell_length_b [4.6362]
_cell_length_c [16.0851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Sb3IO4]
_chemical_formula_sum '[Sb24 I8 O32]'
_cell_volume [1438.6158]
_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
[
Sb Sb0 4 0.0093 0.1589 0.3395 1
Sb Sb1 4 0.0413 0.6474 0.1785 1
Sb Sb2 4 0.1197 0.3776 0.7645 1
Sb Sb3 4 0.1278 0.6309 0.5612 1
Sb Sb4 4 0.2108 0.1537 0.1462 1
Sb Sb5 4 0.2428 0.6697 0.9854 1
I I6 4 0.0713 0.2726 0.0049 1
I I7 4 0.1815 0.7725 0.3197 1
O O8 4 0.0074 0.2520 0.7938 1
O O9 4 0.0468 0.2483 0.2251 1
O O10 4 0.0645 0.3839 0.6522 1
O O11 4 0.0889 0.7614 0.8051 1
O O12 4 0.1584 0.2529 0.5173 1
O O13 4 0.1832 0.6176 0.6723 1
O O14 4 0.2055 0.7543 0.1004 1
O O15 4 0.2404 0.7588 0.5315 1
] | 2.535 | 0.0 | 0.5088 | 0.0 |
MP | Li4Fe2Ni3Sn(PO4)6 | data_[Li4Fe2Ni3Sn1P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4663]
_cell_length_b [8.6034]
_cell_length_c [8.6061]
_cell_angle_alpha [62.3820]
_cell_angle_beta [62.7649]
_cell_angle_gamma [62.8422]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Fe2Ni3Sn(PO4)6]
_chemical_formula_sum '[Li4 Fe2 Ni3 Sn1 P6 O24]'
_cell_volume [469.5124]
_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 0.1518 0.6970 0.3621 1
Li Li1 1 0.2549 0.6471 0.8505 1
Li Li2 1 0.3626 0.1525 0.7011 1
Li Li3 1 0.7012 0.3588 0.1581 1
Fe Fe4 1 0.5125 0.5019 0.4970 1
Fe Fe5 1 0.9850 0.9994 0.9960 1
Ni Ni6 1 0.3538 0.3493 0.3523 1
Ni Ni7 1 0.6441 0.6479 0.6457 1
Ni Ni8 1 0.8575 0.8530 0.8515 1
Sn Sn9 1 0.1470 0.1484 0.1526 1
P P10 1 0.0557 0.4588 0.7524 1
P P11 1 0.2541 0.9463 0.5578 1
P P12 1 0.4474 0.7494 0.0436 1
P P13 1 0.5598 0.2528 0.9465 1
P P14 1 0.7498 0.0454 0.4587 1
P P15 1 0.9438 0.5572 0.2556 1
O O16 1 0.0465 0.5988 0.8204 1
O O17 1 0.0810 0.2529 0.9030 1
O O18 1 0.1015 0.9232 0.7505 1
O O19 1 0.1019 0.5166 0.3243 1
O O20 1 0.1891 0.9815 0.3978 1
O O21 1 0.2418 0.9019 0.0855 1
O O22 1 0.2503 0.4332 0.5919 1
O O23 1 0.3159 0.1048 0.5226 1
O O24 1 0.3989 0.1809 0.9885 1
O O25 1 0.4018 0.7521 0.5739 1
O O26 1 0.4363 0.5910 0.2382 1
O O27 1 0.4512 0.6946 0.8963 1
O O28 1 0.5253 0.3119 0.1062 1
O O29 1 0.5503 0.4157 0.7646 1
O O30 1 0.5927 0.2420 0.4379 1
O O31 1 0.6063 0.8160 0.9920 1
O O32 1 0.6896 0.8924 0.4854 1
O O33 1 0.7493 0.0995 0.9244 1
O O34 1 0.7507 0.5725 0.4040 1
O O35 1 0.8259 0.0118 0.6028 1
O O36 1 0.8893 0.5037 0.7001 1
O O37 1 0.8986 0.0825 0.2492 1
O O38 1 0.9465 0.7377 0.0884 1
O O39 1 0.9788 0.3948 0.1938 1
] | 3.054 | 0.082 | 0.5525 | 0.0798 |
MP | Ca2WO5 | data_[Ca8W4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3145]
_cell_length_b [5.4665]
_cell_length_c [10.7210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca2WO5]
_chemical_formula_sum '[Ca8 W4 O20]'
_cell_volume [428.6710]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0105 0.7500 0.2418 1
Ca Ca1 4 0.1494 0.7500 0.5797 1
W W2 4 0.1854 0.7500 0.9415 1
O O3 8 0.1457 0.0008 0.4023 1
O O4 4 0.0000 0.0000 0.0000 1
O O5 4 0.0683 0.7500 0.7850 1
O O6 4 0.2312 0.2500 0.6206 1
] | 3.138 | 0.059 | 0.5589 | 0.0618 |
MP | SbH3NF6 | data_[Sb8H24N8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.5479]
_cell_length_b [12.4161]
_cell_length_c [10.9075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SbH3NF6]
_chemical_formula_sum '[Sb8 H24 N8 F48]'
_cell_volume [1020.8908]
_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
[
Sb Sb0 4 0.0000 0.1534 0.2500 1
Sb Sb1 4 0.0000 0.5000 0.0000 1
H H2 8 0.0186 0.2442 0.6523 1
H H3 8 0.0974 0.1259 0.8607 1
H H4 8 0.1273 0.1235 0.6659 1
N N5 8 0.0113 0.1645 0.6839 1
F F6 8 0.0206 0.3821 0.6158 1
F F7 8 0.0717 0.1580 0.4215 1
F F8 8 0.1150 0.4116 0.3854 1
F F9 8 0.1624 0.0393 0.2174 1
F F10 8 0.1821 0.2558 0.2179 1
F F11 8 0.2269 0.4426 0.0573 1
] | 4.697 | 0.019 | 0.6575 | 0.0254 |
MP | LiFe2P2HO8 | data_[Li2Fe4P4H2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0268]
_cell_length_b [8.6352]
_cell_length_c [7.7820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7723]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiFe2P2HO8]
_chemical_formula_sum '[Li2 Fe4 P4 H2 O16]'
_cell_volume [326.6323]
_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 0.2416 0.4960 0.7529 1
Fe Fe1 2 0.1295 0.8426 0.5860 1
Fe Fe2 2 0.3565 0.1540 0.9295 1
P P3 2 0.1247 0.8561 0.9707 1
P P4 2 0.3868 0.1457 0.5277 1
H H5 2 0.2735 0.5191 0.2533 1
O O6 2 0.0009 0.9495 0.7909 1
O O7 2 0.1013 0.3292 0.9308 1
O O8 2 0.1651 0.0316 0.4306 1
O O9 2 0.2425 0.7035 0.9162 1
O O10 2 0.2586 0.2954 0.5779 1
O O11 2 0.3585 0.9593 0.0801 1
O O12 2 0.3866 0.6712 0.5687 1
O O13 2 0.4739 0.5655 0.2802 1
] | 3.767 | 0.035 | 0.6031 | 0.0411 |
MP | BaN6O | data_[Ba4N24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.8424]
_cell_length_b [11.6075]
_cell_length_c [7.0938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [BaN6O]
_chemical_formula_sum '[Ba4 N24 O4]'
_cell_volume [525.3498]
_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 0.4639 0.1469 0.7371 1
N N1 4 0.0454 0.0760 0.2390 1
N N2 4 0.0764 0.2635 0.6390 1
N N3 4 0.2387 0.4729 0.0444 1
N N4 4 0.3874 0.2614 0.3568 1
N N5 4 0.3931 0.4775 0.6435 1
N N6 4 0.4814 0.2485 0.2481 1
O O7 4 0.2714 0.0296 0.9738 1
] | 0.023 | 0.743 | 0.0205 | 0.3805 |
MP | KH8O4F | data_[K4H32O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [P2_1/c]
_cell_length_a [6.8275]
_cell_length_b [13.3179]
_cell_length_c [6.6551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KH8O4F]
_chemical_formula_sum '[K4 H32 O16 F4]'
_cell_volume [605.0697]
_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 0.3389 0.1297 0.5021 1
H H1 4 0.0669 0.6687 0.7361 1
H H2 4 0.0687 0.0907 0.0979 1
H H3 4 0.0838 0.7465 0.4020 1
H H4 4 0.1879 0.5095 0.5846 1
H H5 4 0.1976 0.6084 0.0221 1
H H6 4 0.2551 0.5870 0.2457 1
H H7 4 0.3737 0.1301 0.9807 1
H H8 4 0.4079 0.6628 0.5565 1
O O9 4 0.0325 0.6849 0.8762 1
O O10 4 0.1996 0.0615 0.1281 1
O O11 4 0.2912 0.5695 0.1075 1
O O12 4 0.4551 0.1755 0.8992 1
F F13 4 0.1557 0.6325 0.4893 1
] | 5.438 | 0.008 | 0.6942 | 0.0128 |
MP | Li19Mn4P8O35F | data_[Li19Mn4P8O35F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7815]
_cell_length_b [10.6481]
_cell_length_c [10.7787]
_cell_angle_alpha [82.7996]
_cell_angle_beta [71.6682]
_cell_angle_gamma [71.5201]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li19Mn4P8O35F]
_chemical_formula_sum '[Li19 Mn4 P8 O35 F1]'
_cell_volume [700.4544]
_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 0.0023 0.7342 0.2596 1
Li Li1 1 0.1133 0.5098 0.7434 1
Li Li2 1 0.1337 0.9906 0.2442 1
Li Li3 1 0.2395 0.7525 0.7636 1
Li Li4 1 0.2581 0.2449 0.2384 1
Li Li5 1 0.3633 0.0135 0.7606 1
Li Li6 1 0.3689 0.4884 0.2555 1
Li Li7 1 0.4990 0.2723 0.7319 1
Li Li8 1 0.4998 0.4993 0.5002 1
Li Li9 1 0.5031 0.9993 0.0004 1
Li Li10 1 0.5043 0.7274 0.2659 1
Li Li11 1 0.6255 0.2544 0.9928 1
Li Li12 1 0.6490 0.7272 0.5126 1
Li Li13 1 0.7439 0.7535 0.7646 1
Li Li14 1 0.7580 0.2455 0.2388 1
Li Li15 1 0.8737 0.7436 0.0073 1
Li Li16 1 0.8877 0.2661 0.4858 1
Li Li17 1 0.9973 0.9992 0.0003 1
Li Li18 1 0.9977 0.2656 0.7378 1
Mn Mn19 1 0.2385 0.0039 0.4983 1
Mn Mn20 1 0.2480 0.4997 0.0008 1
Mn Mn21 1 0.7500 0.4986 0.9978 1
Mn Mn22 1 0.7647 0.9995 0.4964 1
P P23 1 0.1414 0.2208 0.9951 1
P P24 1 0.1422 0.7237 0.4983 1
P P25 1 0.3586 0.7779 0.0038 1
P P26 1 0.3650 0.2746 0.5016 1
P P27 1 0.6376 0.4961 0.7210 1
P P28 1 0.6434 0.9944 0.2193 1
P P29 1 0.8561 0.5028 0.2769 1
P P30 1 0.8603 0.0029 0.7781 1
O O31 1 0.0040 0.5517 0.9367 1
O O32 1 0.0667 0.5435 0.2035 1
O O33 1 0.0861 0.6883 0.6467 1
O O34 1 0.1083 0.9682 0.7030 1
O O35 1 0.1622 0.0931 0.0816 1
O O36 1 0.1898 0.1967 0.5417 1
O O37 1 0.2216 0.7028 0.9683 1
O O38 1 0.2319 0.1922 0.8459 1
O O39 1 0.2690 0.6070 0.4079 1
O O40 1 0.2711 0.8071 0.1527 1
O O41 1 0.2739 0.2972 0.0336 1
O O42 1 0.2816 0.3922 0.5913 1
O O43 1 0.2969 0.8153 0.4628 1
O O44 1 0.3393 0.9052 0.9165 1
O O45 1 0.3970 0.0328 0.2960 1
O O46 1 0.4219 0.3092 0.3528 1
O O47 1 0.4276 0.4607 0.8067 1
O O48 1 0.4937 0.4468 0.0619 1
O O49 1 0.5742 0.1854 0.5385 1
O O50 1 0.5790 0.6484 0.6880 1
O O51 1 0.6056 0.7014 0.9651 1
O O52 1 0.6630 0.0824 0.0932 1
O O53 1 0.6959 0.5381 0.1917 1
O O54 1 0.7187 0.4083 0.6020 1
O O55 1 0.7289 0.9647 0.7001 1
O O56 1 0.7301 0.5909 0.3958 1
O O57 1 0.7318 0.8437 0.1903 1
O O58 1 0.7686 0.1534 0.8073 1
O O59 1 0.7794 0.0294 0.2953 1
O O60 1 0.8147 0.4561 0.7948 1
O O61 1 0.8408 0.9137 0.9033 1
O O62 1 0.8941 0.2958 0.0304 1
O O63 1 0.9169 0.3508 0.3099 1
O O64 1 0.9291 0.8013 0.4589 1
O O65 1 0.9964 0.0669 0.4410 1
F F66 1 0.5088 0.9343 0.5514 1
] | 0.48 | 0.06 | 0.1996 | 0.0626 |
MP | FeCuO2 | data_[Fe3Cu3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [R-3m]
_cell_length_a [3.0709]
_cell_length_b [3.0709]
_cell_length_c [17.2513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [FeCuO2]
_chemical_formula_sum '[Fe3 Cu3 O6]'
_cell_volume [140.8924]
_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 -0.0000 0.5000 1
Cu Cu1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1071 1
] | 0.804 | 0.0 | 0.2768 | 0.0 |
MP | Ho2TeO6 | data_[Ho6Te3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [9.1572]
_cell_length_b [9.1572]
_cell_length_c [5.1841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Ho2TeO6]
_chemical_formula_sum '[Ho6 Te3 O18]'
_cell_volume [376.4694]
_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
[
Ho Ho0 3 0.0000 0.2855 0.5000 1
Ho Ho1 3 0.0000 0.6225 0.0000 1
Te Te2 2 0.3333 0.6667 0.5050 1
Te Te3 1 0.0000 0.0000 0.0000 1
O O4 6 0.0821 0.8810 0.7906 1
O O5 6 0.1327 0.5435 0.7186 1
O O6 6 0.2228 0.7589 0.2914 1
] | 3.103 | 0.009 | 0.5563 | 0.014 |
MP | KLi2As | data_[K2Li4As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.4766]
_cell_length_b [6.7128]
_cell_length_c [6.3548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [KLi2As]
_chemical_formula_sum '[K2 Li4 As2]'
_cell_volume [190.9643]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0988 1
Li Li1 4 0.0000 0.1956 0.5956 1
As As2 2 0.0000 0.5000 0.3382 1
] | 0.688 | 0.0 | 0.2516 | 0.0 |
MP | Y2Pt2O7 | data_[Y16Pt16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
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 [10.3013]
_cell_length_b [10.3013]
_cell_length_c [10.3013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Y2Pt2O7]
_chemical_formula_sum '[Y16 Pt16 O56]'
_cell_volume [1093.1325]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 16 0.1250 0.1250 0.6250 1
Pt Pt1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2159 1
O O3 8 0.0000 0.0000 0.5000 1
] | 1.421 | 0.0 | 0.3826 | 0.0 |
MP | CaSiO3 | data_[Ca4Si4O12]
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 [Pnma]
_cell_length_a [5.1017]
_cell_length_b [7.2064]
_cell_length_c [5.1157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaSiO3]
_chemical_formula_sum '[Ca4 Si4 O12]'
_cell_volume [188.0810]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0072 0.2500 0.4989 1
Si Si1 4 0.0000 0.0000 0.0000 1
O O2 8 0.2379 0.5181 0.7379 1
O O3 4 0.0012 0.7500 0.0354 1
] | 3.718 | 0.241 | 0.5999 | 0.1786 |
MP | Ba2CdAg | data_[Ba4Cd2Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.9222]
_cell_length_b [14.2575]
_cell_length_c [19.6575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba2CdAg]
_chemical_formula_sum '[Ba4 Cd2 Ag2]'
_cell_volume [3901.9355]
_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
[
Ba Ba0 4 0.0000 0.2337 0.0000 1
Cd Cd1 2 0.0000 0.5000 0.0000 1
Ag Ag2 2 0.0000 0.0000 0.0000 1
] | 0.321 | 1.365 | 0.1518 | 0.5401 |
MP | LuAlO3 | data_[Lu6Al6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.2556]
_cell_length_b [5.2556]
_cell_length_c [12.6035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [LuAlO3]
_chemical_formula_sum '[Lu6 Al6 O18]'
_cell_volume [301.4897]
_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
[
Lu Lu0 6 0.0000 0.0000 0.2500 1
Al Al1 6 0.0000 0.0000 0.0000 1
O O2 18 0.0000 0.4132 0.2500 1
] | 0.0 | 0.082 | 0.0 | 0.0798 |
MP | RbNiCl3 | data_[Rb2Ni2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ni 1.9100 1.3500 0.7400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.0562]
_cell_length_b [7.0562]
_cell_length_c [5.9436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [RbNiCl3]
_chemical_formula_sum '[Rb2 Ni2 Cl6]'
_cell_volume [256.2826]
_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 0.3333 0.6667 0.7500 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
Cl Cl2 6 0.1550 0.3101 0.2500 1
] | 0.709 | 0.0 | 0.2563 | 0.0 |
MP | Ce(WO4)2 | data_[Ce4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.6815]
_cell_length_b [9.6815]
_cell_length_c [9.6815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Ce(WO4)2]
_chemical_formula_sum '[Ce4 W8 O32]'
_cell_volume [907.4655]
_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
[
Ce Ce0 4 0.2478 0.2522 0.7478 1
W W1 4 0.0913 0.0913 0.0913 1
W W2 4 0.1503 0.6503 0.8497 1
O O3 12 0.0314 0.1920 0.6794 1
O O4 12 0.0380 0.6951 0.3138 1
O O5 4 0.0132 0.4868 0.5132 1
O O6 4 0.2438 0.2438 0.2438 1
] | 1.72 | 0.103 | 0.4224 | 0.095 |
MP | Li4Cr3GaO8 | data_[Li8Cr6Ga2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1387]
_cell_length_b [5.9284]
_cell_length_c [10.2689]
_cell_angle_alpha [90.0038]
_cell_angle_beta [99.5906]
_cell_angle_gamma [106.7794]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Cr3GaO8]
_chemical_formula_sum '[Li8 Cr6 Ga2 O16]'
_cell_volume [294.9453]
_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 0.7502 0.7499 1
Li Li1 2 0.0005 0.7502 0.2500 1
Li Li2 1 0.0000 0.0000 0.0000 1
Li Li3 1 0.0000 0.0000 0.5000 1
Li Li4 1 0.0000 0.5000 0.0000 1
Li Li5 1 0.0000 0.5000 0.5000 1
Cr Cr6 2 0.4998 0.8748 0.1248 1
Cr Cr7 2 0.4999 0.8749 0.6252 1
Cr Cr8 2 0.5000 0.6248 0.3748 1
Ga Ga9 2 0.5000 0.6248 0.8751 1
O O10 2 0.2737 0.3192 0.9397 1
O O11 2 0.2738 0.5684 0.6897 1
O O12 2 0.2742 0.5682 0.1893 1
O O13 2 0.2744 0.8184 0.9393 1
O O14 2 0.2744 0.0689 0.1894 1
O O15 2 0.2751 0.3185 0.4396 1
O O16 2 0.2753 0.8189 0.4397 1
O O17 2 0.2754 0.0688 0.6898 1
] | 3.081 | 0.022 | 0.5546 | 0.0285 |
MP | TaCuN2 | data_[Ta3Cu3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.1549]
_cell_length_b [3.1549]
_cell_length_c [15.1036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TaCuN2]
_chemical_formula_sum '[Ta3 Cu3 N6]'
_cell_volume [130.1919]
_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
[
Ta Ta0 3 -0.0000 -0.0000 0.5000 1
Cu Cu1 3 0.0000 0.0000 0.0000 1
N N2 6 0.0000 0.0000 0.2382 1
] | 0.373 | 0.388 | 0.1684 | 0.2495 |
MP | Cd3(CuP5)2 | data_[Cd9Cu6P30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.4867]
_cell_length_b [7.4867]
_cell_length_c [18.2743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Cd3(CuP5)2]
_chemical_formula_sum '[Cd9 Cu6 P30]'
_cell_volume [887.0674]
_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
[
Cd Cd0 9 0.2057 0.4113 0.1985 1
Cu Cu1 3 0.0000 0.0000 0.0010 1
Cu Cu2 3 0.0000 0.0000 0.3900 1
P P3 9 0.0004 0.5002 0.0081 1
P P4 9 0.0096 0.5048 0.3760 1
P P5 9 0.0162 0.5081 0.4962 1
P P6 3 0.0000 0.0000 0.8723 1
] | 1.263 | 0.0 | 0.359 | 0.0 |
MP | La3CoW(SO2)3 | data_[La6Co2W2S6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.4433]
_cell_length_b [9.4433]
_cell_length_c [5.5788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [La3CoW(SO2)3]
_chemical_formula_sum '[La6 Co2 W2 S6 O12]'
_cell_volume [430.8463]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.0902 0.6854 0.2500 1
Co Co1 2 0.0000 0.0000 0.0000 1
W W2 2 0.3333 0.6667 0.7500 1
S S3 6 0.0447 0.8326 0.7500 1
O O4 12 0.1606 0.5245 0.5229 1
] | 1.131 | 0.112 | 0.3377 | 0.1012 |
MP | KCaBr3 | data_[K4Ca4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0606]
_cell_length_b [11.1551]
_cell_length_c [7.7822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KCaBr3]
_chemical_formula_sum '[K4 Ca4 Br12]'
_cell_volume [699.7525]
_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 0.0637 0.7500 0.5166 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
Br Br2 8 0.1984 0.0512 0.3047 1
Br Br3 4 0.0325 0.2500 0.8994 1
] | 4.575 | 0.005 | 0.651 | 0.0088 |
MP | KSnF3 | data_[K8Sn8F24]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2296]
_cell_length_b [10.2042]
_cell_length_c [10.5017]
_cell_angle_alpha [79.8833]
_cell_angle_beta [72.3112]
_cell_angle_gamma [74.3925]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KSnF3]
_chemical_formula_sum '[K8 Sn8 F24]'
_cell_volume [804.9743]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0502 0.8494 0.3943 1
K K1 2 0.2525 0.4901 0.5094 1
K K2 2 0.2630 0.9748 0.0096 1
K K3 2 0.4574 0.1237 0.6321 1
Sn Sn4 2 0.0282 0.6446 0.1307 1
Sn Sn5 2 0.2130 0.7789 0.7387 1
Sn Sn6 2 0.2743 0.2466 0.2517 1
Sn Sn7 2 0.4591 0.3761 0.8552 1
F F8 2 0.0507 0.7063 0.6469 1
F F9 2 0.0545 0.5967 0.3257 1
F F10 2 0.0609 0.1446 0.8450 1
F F11 2 0.2195 0.0573 0.2552 1
F F12 2 0.2338 0.9234 0.5718 1
F F13 2 0.2556 0.3562 0.7533 1
F F14 2 0.2565 0.2231 0.4558 1
F F15 2 0.2845 0.7079 0.0891 1
F F16 2 0.3838 0.6923 0.3279 1
F F17 2 0.4194 0.6377 0.6339 1
F F18 2 0.4333 0.1756 0.9303 1
F F19 2 0.4539 0.8726 0.7659 1
] | 3.511 | 0.0 | 0.5859 | 0.0 |
MP | Ba3CaTiWO9 | data_[Ba6Ca2Ti2W2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.9990]
_cell_length_b [5.9990]
_cell_length_c [14.9986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ba3CaTiWO9]
_chemical_formula_sum '[Ba6 Ca2 Ti2 W2 O18]'
_cell_volume [467.4557]
_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 0.2462 1
Ba Ba1 2 0.3333 0.6667 0.6048 1
Ba Ba2 2 0.3333 0.6667 0.8985 1
Ca Ca3 2 0.0000 0.0000 0.0016 1
Ti Ti4 2 0.3333 0.6667 0.1462 1
W W5 2 0.3333 0.6667 0.3390 1
O O6 6 0.0351 0.5175 0.2544 1
O O7 6 0.1748 0.3497 0.0928 1
O O8 6 0.1773 0.3546 0.4073 1
] | 3.146 | 0.017 | 0.5595 | 0.0232 |
MP | Ba7SiB3NO13 | data_[Ba14Si2B6N2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [11.2531]
_cell_length_b [7.4523]
_cell_length_c [11.4491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2946]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba7SiB3NO13]
_chemical_formula_sum '[Ba14 Si2 B6 N2 O26]'
_cell_volume [837.3575]
_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 0.0471 0.3541 0.5153 1
Ba Ba1 2 0.1317 0.6884 0.2745 1
Ba Ba2 2 0.1343 0.6743 0.8724 1
Ba Ba3 2 0.2605 0.1760 0.1381 1
Ba Ba4 2 0.3372 0.9925 0.6726 1
Ba Ba5 2 0.4642 0.3537 0.5121 1
Ba Ba6 2 0.4796 0.3545 0.9546 1
Si Si7 2 0.3353 0.5831 0.6709 1
B B8 2 0.1809 0.1330 0.3699 1
B B9 2 0.1840 0.1446 0.8268 1
B B10 2 0.3592 0.6456 0.1836 1
N N11 2 0.0006 0.9970 0.0001 1
O O12 2 0.0770 0.0613 0.3891 1
O O13 2 0.1047 0.0602 0.7031 1
O O14 2 0.1382 0.2970 0.8623 1
O O15 2 0.1684 0.3039 0.3170 1
O O16 2 0.1921 0.6623 0.5460 1
O O17 2 0.2794 0.7981 0.1321 1
O O18 2 0.2986 0.0316 0.4078 1
O O19 2 0.3113 0.0724 0.9161 1
O O20 2 0.3336 0.3604 0.6707 1
O O21 2 0.3512 0.6611 0.8132 1
O O22 2 0.3972 0.5852 0.3126 1
O O23 2 0.4029 0.5493 0.1063 1
O O24 2 0.4642 0.6590 0.6540 1
] | 0.621 | 0.123 | 0.2359 | 0.1087 |
MP | MgH22SO15 | data_[Mg2H44S2O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [P-1]
_cell_length_a [6.7821]
_cell_length_b [6.8781]
_cell_length_c [17.4626]
_cell_angle_alpha [87.7837]
_cell_angle_beta [89.3604]
_cell_angle_gamma [62.7287]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgH22SO15]
_chemical_formula_sum '[Mg2 H44 S2 O30]'
_cell_volume [723.4899]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Mg Mg1 1 0.0000 0.0000 0.5000 1
H H2 2 0.0281 0.5830 0.7148 1
H H3 2 0.0430 0.0403 0.1553 1
H H4 2 0.0630 0.7494 0.2404 1
H H5 2 0.0784 0.9123 0.3434 1
H H6 2 0.1168 0.5954 0.0740 1
H H7 2 0.1331 0.1919 0.1111 1
H H8 2 0.1457 0.2698 0.9232 1
H H9 2 0.1658 0.0327 0.7612 1
H H10 2 0.1996 0.6661 0.6025 1
H H11 2 0.2289 0.2442 0.4747 1
H H12 2 0.2389 0.5587 0.4263 1
H H13 2 0.2577 0.5868 0.7317 1
H H14 2 0.2877 0.1394 0.5596 1
H H15 2 0.2881 0.4077 0.3567 1
H H16 2 0.3028 0.8767 0.3835 1
H H17 2 0.3409 0.2953 0.6603 1
H H18 2 0.4001 0.6848 0.5622 1
H H19 2 0.4100 0.3693 0.8544 1
H H20 2 0.4358 0.8102 0.0380 1
H H21 2 0.4405 0.1290 0.8441 1
H H22 2 0.4446 0.7669 0.9491 1
H H23 2 0.4634 0.0439 0.6836 1
S S24 2 0.4063 0.3200 0.2011 1
O O25 2 0.0037 0.0906 0.7539 1
O O26 2 0.0101 0.2686 0.9446 1
O O27 2 0.0476 0.1101 0.1052 1
O O28 2 0.1532 0.8866 0.3941 1
O O29 2 0.1713 0.5583 0.6918 1
O O30 2 0.1960 0.1545 0.5137 1
O O31 2 0.2187 0.4368 0.2556 1
O O32 2 0.2433 0.7164 0.5541 1
O O33 2 0.3128 0.4035 0.4128 1
O O34 2 0.3165 0.3316 0.1226 1
O O35 2 0.3428 0.8268 0.9922 1
O O36 2 0.3950 0.2469 0.8809 1
O O37 2 0.4390 0.1484 0.6397 1
O O38 2 0.4418 0.5790 0.7994 1
O O39 2 0.4682 0.9170 0.7727 1
] | 5.024 | 0.01 | 0.6743 | 0.0152 |
MP | Sb2O3 | data_[Sb16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.6134]
_cell_length_b [7.7772]
_cell_length_c [12.0679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Sb2O3]
_chemical_formula_sum '[Sb16 O24]'
_cell_volume [714.5476]
_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
[
Sb Sb0 4 0.0016 0.9963 0.2596 1
Sb Sb1 4 0.0251 0.4312 0.7422 1
Sb Sb2 4 0.2264 0.7514 0.4836 1
Sb Sb3 4 0.2355 0.7210 0.0155 1
O O4 4 0.0221 0.6492 0.1059 1
O O5 4 0.0594 0.3117 0.8884 1
O O6 4 0.0601 0.7830 0.3553 1
O O7 4 0.1166 0.2298 0.6493 1
O O8 4 0.1458 0.5084 0.5021 1
O O9 4 0.2468 0.5706 0.7493 1
] | 2.337 | 0.032 | 0.4901 | 0.0383 |
MP | CoN12 | data_[Co2N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0875]
_cell_length_b [7.8931]
_cell_length_c [9.9938]
_cell_angle_alpha [69.2869]
_cell_angle_beta [86.6994]
_cell_angle_gamma [64.1563]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoN12]
_chemical_formula_sum '[Co2 N24]'
_cell_volume [467.5332]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0000 0.0000 0.0000 1
Co Co1 1 0.5000 0.0000 0.5000 1
N N2 2 0.1088 0.8014 0.2935 1
N N3 2 0.1118 0.6733 0.3977 1
N N4 2 0.1134 0.9392 0.1901 1
N N5 2 0.1539 0.1502 0.9201 1
N N6 2 0.2129 0.2239 0.9874 1
N N7 2 0.2305 0.7610 0.9887 1
N N8 2 0.2449 0.2029 0.3816 1
N N9 2 0.2743 0.3007 0.0418 1
N N10 2 0.3402 0.8767 0.6090 1
N N11 2 0.3850 0.6970 0.6608 1
N N12 2 0.4079 0.5321 0.7151 1
N N13 2 0.4443 0.1544 0.6199 1
] | 0.328 | 1.578 | 0.1541 | 0.583 |
MP | Na2Ca3(Si3O8)2 | data_[Na4Ca6Si12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [7.3047]
_cell_length_b [10.2854]
_cell_length_c [10.7965]
_cell_angle_alpha [78.2038]
_cell_angle_beta [70.2701]
_cell_angle_gamma [80.9139]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2Ca3(Si3O8)2]
_chemical_formula_sum '[Na4 Ca6 Si12 O32]'
_cell_volume [743.9184]
_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 0.0824 0.1346 0.5205 1
Na Na1 2 0.1772 0.4188 0.1755 1
Ca Ca2 2 0.1549 0.1248 0.8799 1
Ca Ca3 2 0.3515 0.8656 0.1120 1
Ca Ca4 2 0.4189 0.8499 0.4846 1
Si Si5 2 0.0187 0.1327 0.2312 1
Si Si6 2 0.1856 0.4020 0.6269 1
Si Si7 2 0.2266 0.6872 0.9239 1
Si Si8 2 0.2538 0.6013 0.3606 1
Si Si9 2 0.3516 0.4164 0.8499 1
Si Si10 2 0.4501 0.1266 0.2313 1
O O11 2 0.0512 0.5608 0.3488 1
O O12 2 0.0656 0.0236 0.1307 1
O O13 2 0.0741 0.7222 0.8364 1
O O14 2 0.1122 0.9126 0.6169 1
O O15 2 0.1474 0.7511 0.0580 1
O O16 2 0.2194 0.4579 0.7488 1
O O17 2 0.2221 0.1822 0.2371 1
O O18 2 0.2564 0.2452 0.6287 1
O O19 2 0.2580 0.7579 0.3592 1
O O20 2 0.2605 0.5218 0.9580 1
O O21 2 0.2944 0.5014 0.4902 1
O O22 2 0.3468 0.2631 0.9180 1
O O23 2 0.4200 0.5490 0.2286 1
O O24 2 0.4404 0.7340 0.8248 1
O O25 2 0.4454 0.0670 0.3829 1
O O26 2 0.4515 0.9781 0.8735 1
] | 4.304 | 0.002 | 0.6358 | 0.0042 |
MP | MnVBiO5 | data_[Mn2V2Bi2O10]
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
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4663]
_cell_length_b [7.0505]
_cell_length_c [7.0996]
_cell_angle_alpha [109.7639]
_cell_angle_beta [107.6623]
_cell_angle_gamma [96.8357]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnVBiO5]
_chemical_formula_sum '[Mn2 V2 Bi2 O10]'
_cell_volume [237.7521]
_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 0.3271 0.3675 0.2276 1
V V1 2 0.3418 0.8191 0.1141 1
Bi Bi2 2 0.1030 0.7560 0.5353 1
O O3 2 0.0904 0.7830 0.8704 1
O O4 2 0.2254 0.6599 0.2304 1
O O5 2 0.2643 0.4972 0.5502 1
O O6 2 0.3825 0.2444 0.9285 1
O O7 2 0.4343 0.0850 0.2892 1
] | 1.971 | 0.0 | 0.4519 | 0.0 |
MP | Na3Zn4P3O19 | data_[Na18Zn24P18O114]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [10.9572]
_cell_length_b [10.9572]
_cell_length_c [25.0360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Na3Zn4P3O19]
_chemical_formula_sum '[Na18 Zn24 P18 O114]'
_cell_volume [2603.1219]
_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 18 0.1417 0.3966 0.8460 1
Zn Zn1 18 0.0969 0.1986 0.4736 1
Zn Zn2 6 0.0000 0.0000 0.0754 1
P P3 18 0.0109 0.4911 0.2559 1
O O4 18 0.0052 0.2457 0.9182 1
O O5 18 0.0185 0.5577 0.2008 1
O O6 18 0.0270 0.1761 0.6094 1
O O7 18 0.0600 0.1799 0.7485 1
O O8 18 0.0882 0.1815 0.2959 1
O O9 18 0.1044 0.3732 0.1309 1
O O10 6 0.0000 0.0000 0.4969 1
] | 0.071 | 0.264 | 0.0495 | 0.1907 |
MP | V5O12 | data_[V5O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9654]
_cell_length_b [5.3289]
_cell_length_c [7.4963]
_cell_angle_alpha [83.2832]
_cell_angle_beta [89.9052]
_cell_angle_gamma [89.2746]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V5O12]
_chemical_formula_sum '[V5 O12]'
_cell_volume [196.9755]
_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
[
V V0 1 0.0042 0.5963 0.2771 1
V V1 1 0.0251 0.9998 0.5178 1
V V2 1 0.4718 0.4940 0.9829 1
V V3 1 0.5181 0.4906 0.5147 1
V V4 1 0.9860 0.0162 0.9836 1
O O5 1 0.0993 0.9321 0.2296 1
O O6 1 0.1861 0.2683 0.9333 1
O O7 1 0.1926 0.6586 0.5193 1
O O8 1 0.3146 0.7722 0.9266 1
O O9 1 0.3164 0.1544 0.5376 1
O O10 1 0.3233 0.4618 0.2362 1
O O11 1 0.6057 0.4732 0.7300 1
O O12 1 0.6910 0.1535 0.0299 1
O O13 1 0.7126 0.7564 0.4223 1
O O14 1 0.8235 0.6263 0.0740 1
O O15 1 0.8317 0.3013 0.4135 1
O O16 1 0.8982 0.9635 0.7310 1
] | 1.195 | 0.078 | 0.3483 | 0.0768 |
MP | BaTl(PO3)3 | data_[Ba4Tl4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tl 1.6200 1.9000 1.3325
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 [6.3058]
_cell_length_b [11.3747]
_cell_length_c [13.0762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaTl(PO3)3]
_chemical_formula_sum '[Ba4 Tl4 P12 O36]'
_cell_volume [937.9112]
_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 0.0957 0.6070 0.9205 1
Tl Tl1 4 0.1000 0.9884 0.8665 1
P P2 4 0.0833 0.7163 0.1844 1
P P3 4 0.0973 0.0871 0.1370 1
P P4 4 0.1076 0.3432 0.1478 1
O O5 4 0.0295 0.5075 0.4310 1
O O6 4 0.0385 0.4361 0.0740 1
O O7 4 0.0449 0.6042 0.2594 1
O O8 4 0.0843 0.8228 0.2676 1
O O9 4 0.0950 0.2177 0.0876 1
O O10 4 0.0997 0.2245 0.3900 1
O O11 4 0.1796 0.9489 0.6628 1
O O12 4 0.1888 0.6452 0.7065 1
O O13 4 0.2004 0.2905 0.6365 1
] | 4.86 | 0.002 | 0.666 | 0.0042 |
MP | Mg2AlO6 | data_[Mg2Al1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3739]
_cell_length_b [5.3770]
_cell_length_c [10.4202]
_cell_angle_alpha [89.4305]
_cell_angle_beta [76.5296]
_cell_angle_gamma [64.1254]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg2AlO6]
_chemical_formula_sum '[Mg2 Al1 O6]'
_cell_volume [262.0072]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.3295 0.8300 0.5000 1
Al Al1 1 0.0000 0.5000 0.5000 1
O O2 2 0.0787 0.1577 0.4134 1
O O3 2 0.2454 0.2271 0.5838 1
O O4 2 0.3711 0.4498 0.4136 1
] | 0.161 | 0.493 | 0.0922 | 0.293 |
MP | B10(Pb2O7)3 | data_[B10Pb6O21]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9534]
_cell_length_b [7.1045]
_cell_length_c [11.4052]
_cell_angle_alpha [82.9766]
_cell_angle_beta [77.8450]
_cell_angle_gamma [60.9309]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [B10(Pb2O7)3]
_chemical_formula_sum '[B10 Pb6 O21]'
_cell_volume [481.2824]
_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
[
B B0 2 0.1682 0.5354 0.2984 1
B B1 2 0.2167 0.8710 0.9445 1
B B2 2 0.2774 0.8234 0.2426 1
B B3 2 0.4447 0.5683 0.7963 1
B B4 2 0.4721 0.3282 0.4246 1
Pb Pb5 2 0.0385 0.7578 0.5909 1
Pb Pb6 2 0.2449 0.2616 0.0674 1
Pb Pb7 2 0.3463 0.1447 0.6972 1
O O8 2 0.0289 0.4804 0.7105 1
O O9 2 0.1140 0.7673 0.2946 1
O O10 2 0.2344 0.0341 0.2398 1
O O11 2 0.2457 0.4302 0.4165 1
O O12 2 0.2615 0.6842 0.8921 1
O O13 2 0.3520 0.4236 0.2007 1
O O14 2 0.3700 0.9398 0.9436 1
O O15 2 0.3723 0.6656 0.6759 1
O O16 2 0.4482 0.7802 0.4756 1
O O17 2 0.4989 0.6675 0.2006 1
O O18 1 0.0000 0.0000 0.0000 1
] | 3.259 | 0.0 | 0.568 | 0.0 |
MP | Bi2TeSe2 | data_[Bi6Te3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2794]
_cell_length_b [4.2794]
_cell_length_c [30.4100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Bi2TeSe2]
_chemical_formula_sum '[Bi6 Te3 Se6]'
_cell_volume [482.3022]
_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
[
Bi Bi0 3 0.0000 0.0000 0.3978 1
Bi Bi1 3 0.0000 0.0000 0.6055 1
Te Te2 3 0.0000 0.0000 0.2126 1
Se Se3 3 0.0000 0.0000 0.0022 1
Se Se4 3 0.0000 0.0000 0.7819 1
] | 0.438 | 0.001 | 0.1878 | 0.0024 |
MP | Te3As2S(OF6)2 | data_[Te12As8S4O8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.0657]
_cell_length_b [10.5281]
_cell_length_c [16.2631]
_cell_angle_alpha [75.1264]
_cell_angle_beta [77.4108]
_cell_angle_gamma [63.4271]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te3As2S(OF6)2]
_chemical_formula_sum '[Te12 As8 S4 O8 F48]'
_cell_volume [1479.1017]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.0804 0.1654 0.3210 1
Te Te1 2 0.1244 0.3654 0.1475 1
Te Te2 2 0.2362 0.2528 0.3965 1
Te Te3 2 0.2840 0.4548 0.2187 1
Te Te4 2 0.3827 0.0166 0.3183 1
Te Te5 2 0.4282 0.2177 0.1414 1
As As6 2 0.2244 0.6361 0.4153 1
As As7 2 0.2521 0.5945 0.9060 1
As As8 2 0.2767 0.9266 0.1013 1
As As9 2 0.2952 0.9000 0.6156 1
S S10 2 0.1320 0.1128 0.8439 1
S S11 2 0.3031 0.4364 0.6718 1
O O12 2 0.0550 0.2688 0.8319 1
O O13 2 0.1404 0.5088 0.6846 1
O O14 2 0.2948 0.0530 0.8301 1
O O15 2 0.3666 0.2819 0.6749 1
F F16 2 0.0735 0.7204 0.4905 1
F F17 2 0.0831 0.6663 0.9741 1
F F18 2 0.0972 0.6330 0.3550 1
F F19 2 0.1288 0.0364 0.1707 1
F F20 2 0.1344 0.9772 0.6876 1
F F21 2 0.1461 0.6766 0.8161 1
F F22 2 0.1479 0.9626 0.0317 1
F F23 2 0.1874 0.9780 0.5286 1
F F24 2 0.2103 0.8054 0.3537 1
F F25 2 0.2198 0.4386 0.9151 1
F F26 2 0.2374 0.4629 0.4763 1
F F27 2 0.2482 0.7728 0.1599 1
F F28 2 0.2594 0.7446 0.6340 1
F F29 2 0.2822 0.7524 0.8938 1
F F30 2 0.3057 0.0836 0.0457 1
F F31 2 0.3318 0.0560 0.5990 1
F F32 2 0.3534 0.5134 0.9955 1
F F33 2 0.3556 0.6296 0.4731 1
F F34 2 0.3730 0.5447 0.3387 1
F F35 2 0.4050 0.8963 0.1733 1
F F36 2 0.4078 0.8207 0.7022 1
F F37 2 0.4175 0.5236 0.8349 1
F F38 2 0.4272 0.8207 0.0342 1
F F39 2 0.4598 0.8225 0.5452 1
] | 2.033 | 0.132 | 0.4588 | 0.1146 |
MP | In3Ru | data_[In12Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [7.0922]
_cell_length_b [7.0922]
_cell_length_c [7.3555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [In3Ru]
_chemical_formula_sum '[In12 Ru4]'
_cell_volume [369.9716]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 8 0.1522 0.3409 0.5113 1
In In1 4 0.0000 0.0000 0.2431 1
Ru Ru2 4 0.1542 0.6542 0.7500 1
] | 0.21 | 0.0 | 0.1121 | 0.0 |
MP | Tb3NbO7 | data_[Tb12Nb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.6346]
_cell_length_b [7.3910]
_cell_length_c [7.5775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Tb3NbO7]
_chemical_formula_sum '[Tb12 Nb4 O28]'
_cell_volume [595.5942]
_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
[
Tb Tb0 8 0.2294 0.2855 0.2500 1
Tb Tb1 4 0.0000 0.0000 0.0000 1
Nb Nb2 4 0.0000 0.5000 0.0000 1
O O3 16 0.1292 0.3051 0.5336 1
O O4 8 0.1325 0.0193 0.2500 1
O O5 4 0.0000 0.4232 0.2500 1
] | 2.704 | 0.039 | 0.5238 | 0.0447 |
MP | Li3FeO3 | data_[Li12Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4153]
_cell_length_b [11.2762]
_cell_length_c [5.7241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3FeO3]
_chemical_formula_sum '[Li12 Fe4 O12]'
_cell_volume [297.9461]
_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 0.0806 0.6237 0.3388 1
Li Li1 4 0.4535 0.7397 0.7891 1
Li Li2 4 0.4939 0.0056 0.2645 1
Fe Fe3 4 0.0693 0.1395 0.7347 1
O O4 4 0.0254 0.7491 0.0616 1
O O5 4 0.1778 0.5111 0.8450 1
O O6 4 0.4786 0.1311 0.9510 1
] | 2.343 | 0.069 | 0.4907 | 0.0698 |
MP | NaNpCO5 | data_[Na2Np2C2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Np 1.3600 1.7500 1.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [4.9268]
_cell_length_b [4.3933]
_cell_length_c [11.0362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [NaNpCO5]
_chemical_formula_sum '[Na2 Np2 C2 O10]'
_cell_volume [238.8793]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.7604 0.7481 1
Np Np1 2 0.0000 0.2799 0.0026 1
C C2 2 0.0000 0.0999 0.4981 1
O O3 4 0.2336 0.2276 0.4883 1
O O4 2 0.0000 0.2717 0.8341 1
O O5 2 0.0000 0.2802 0.1704 1
O O6 2 0.0000 0.8052 0.5199 1
] | 0.038 | 0.0 | 0.0304 | 0.0 |
MP | Rb5GeP3 | data_[Rb20Ge4P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.7133]
_cell_length_b [5.4934]
_cell_length_c [14.9809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb5GeP3]
_chemical_formula_sum '[Rb20 Ge4 P12]'
_cell_volume [1293.1499]
_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 0.0154 0.2500 0.3806 1
Rb Rb1 4 0.0673 0.2500 0.0721 1
Rb Rb2 4 0.0843 0.2500 0.8157 1
Rb Rb3 4 0.1958 0.7500 0.4403 1
Rb Rb4 4 0.2345 0.7500 0.7302 1
Ge Ge5 4 0.2197 0.7500 0.0812 1
P P6 4 0.1334 0.2500 0.5890 1
P P7 4 0.1368 0.7500 0.2079 1
P P8 4 0.1550 0.7500 0.9444 1
] | 0.849 | 0.0 | 0.286 | 0.0 |
MP | Mg2CdAu | data_[Mg4Cd2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.0336]
_cell_length_b [11.9075]
_cell_length_c [16.8238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg2CdAu]
_chemical_formula_sum '[Mg4 Cd2 Au2]'
_cell_volume [2210.3557]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2356 0.5000 0.5000 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 0.008 | 1.129 | 0.0088 | 0.4866 |
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