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 | CoPO4 | data_[Co12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9492]
_cell_length_b [8.2786]
_cell_length_c [17.7795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6721]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoPO4]
_chemical_formula_sum '[Co12 P12 O48]'
_cell_volume [1144.4970]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.1524 0.1606 0.2350 1
Co Co1 4 0.1798 0.6648 0.0727 1
Co Co2 4 0.4668 0.6622 0.4066 1
P P3 4 0.1546 0.7208 0.7299 1
P P4 4 0.1877 0.2223 0.5766 1
P P5 4 0.4644 0.2250 0.9073 1
O O6 4 0.0044 0.7272 0.4791 1
O O7 4 0.0451 0.7486 0.2738 1
O O8 4 0.1065 0.6577 0.1551 1
O O9 4 0.1227 0.5487 0.6918 1
O O10 4 0.2137 0.0497 0.5518 1
O O11 4 0.2398 0.2306 0.6735 1
O O12 4 0.2987 0.1586 0.0581 1
O O13 4 0.3161 0.1560 0.3529 1
O O14 4 0.3467 0.7412 0.7989 1
O O15 4 0.3896 0.0518 0.8909 1
O O16 4 0.3951 0.7400 0.6190 1
O O17 4 0.4548 0.7308 0.9952 1
] | 1.239 | 0.007 | 0.3553 | 0.0115 |
MP | Tb3Si2Cl5O6 | data_[Tb12Si8Cl20O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6911]
_cell_length_b [10.4721]
_cell_length_c [11.7736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb3Si2Cl5O6]
_chemical_formula_sum '[Tb12 Si8 Cl20 O24]'
_cell_volume [1283.4106]
_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 0.1671 0.2489 0.6696 1
Tb Tb1 4 0.2500 0.2500 0.0000 1
Si Si2 8 0.0361 0.1459 0.1441 1
Cl Cl3 8 0.1056 0.2219 0.4209 1
Cl Cl4 4 0.1192 0.5000 0.6460 1
Cl Cl5 4 0.1859 0.5000 0.9982 1
Cl Cl6 4 0.2193 0.0000 0.6613 1
O O7 8 0.0878 0.2190 0.8281 1
O O8 8 0.1745 0.2181 0.1720 1
O O9 4 0.0000 0.1439 0.0000 1
O O10 4 0.0476 0.0000 0.1934 1
] | 4.69 | 0.0 | 0.6571 | 0.0 |
MP | Li14Be6(BO3)9 | data_[Li28Be12B18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.8290]
_cell_length_b [7.8290]
_cell_length_c [19.1396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Li14Be6(BO3)9]
_chemical_formula_sum '[Li28 Be12 B18 O54]'
_cell_volume [1015.9461]
_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 12 0.0235 0.3259 0.1695 1
Li Li1 12 0.0276 0.3512 0.0360 1
Li Li2 2 0.3333 0.6667 0.2500 1
Li Li3 2 0.3333 0.6667 0.7500 1
Be Be4 12 0.0252 0.3498 0.6106 1
B B5 6 0.0216 0.3224 0.7500 1
B B6 4 0.0000 0.0000 0.0929 1
B B7 4 0.3333 0.6667 0.3928 1
B B8 4 0.3333 0.6667 0.9486 1
O O9 12 0.0894 0.8863 0.0934 1
O O10 12 0.1289 0.5676 0.1077 1
O O11 12 0.1307 0.3920 0.6885 1
O O12 12 0.1988 0.4656 0.5502 1
O O13 6 0.1790 0.7997 0.2500 1
] | 0.008 | 0.0 | 0.0088 | 0.0 |
MP | NClO6 | data_[N4Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2838]
_cell_length_b [7.2252]
_cell_length_c [7.3709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NClO6]
_chemical_formula_sum '[N4 Cl4 O24]'
_cell_volume [461.4643]
_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
[
N N0 4 0.0000 0.1665 0.7500 1
Cl Cl1 4 0.0000 0.3193 0.2500 1
O O2 8 0.0496 0.1984 0.1226 1
O O3 8 0.1284 0.4346 0.3664 1
O O4 8 0.1310 0.1663 0.7931 1
] | 1.425 | 0.013 | 0.3831 | 0.0188 |
MP | Li3CrSi2O7 | data_[Li12Cr4Si8O28]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8959]
_cell_length_b [12.4755]
_cell_length_c [5.0181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li3CrSi2O7]
_chemical_formula_sum '[Li12 Cr4 Si8 O28]'
_cell_volume [556.9072]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1579 0.5896 0.5362 1
Li Li1 4 0.0151 0.2500 0.0321 1
Cr Cr2 4 0.0000 0.0000 0.0000 1
Si Si3 8 0.1826 0.1303 0.5126 1
O O4 8 0.1003 0.0391 0.3370 1
O O5 8 0.1379 0.6286 0.9371 1
O O6 8 0.1469 0.1131 0.8300 1
O O7 4 0.1142 0.2500 0.4186 1
] | 2.798 | 0.059 | 0.5318 | 0.0618 |
MP | CN2 | data_[C2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [2.3630]
_cell_length_b [2.3630]
_cell_length_c [10.6860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CN2]
_chemical_formula_sum '[C2 N4]'
_cell_volume [51.6741]
_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
[
C C0 2 0.0000 0.0000 0.0738 1
N N1 2 0.3333 0.6667 0.1217 1
N N2 2 0.3333 0.6667 0.5331 1
] | 2.717 | 0.598 | 0.5249 | 0.3321 |
MP | Ga2P3(HO3)3 | data_[Ga4P6H6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
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 [P6_3/m]
_cell_length_a [8.0647]
_cell_length_b [8.0647]
_cell_length_c [7.3614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ga2P3(HO3)3]
_chemical_formula_sum '[Ga4 P6 H6 O18]'
_cell_volume [414.6366]
_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
[
Ga Ga0 4 0.3333 0.6667 0.5494 1
P P1 6 0.0480 0.6894 0.2500 1
H H2 6 0.0210 0.1818 0.7500 1
O O3 12 0.1629 0.7290 0.0747 1
O O4 6 0.1307 0.5173 0.7500 1
] | 5.172 | 0.0 | 0.6816 | 0.0 |
MP | ZrH7CN4F5 | data_[Zr4H28C4N16F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.7576]
_cell_length_b [7.0054]
_cell_length_c [16.4329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrH7CN4F5]
_chemical_formula_sum '[Zr4 H28 C4 N16 F20]'
_cell_volume [777.9392]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0611 0.2500 0.2080 1
H H1 8 0.2437 0.1337 0.8488 1
H H2 4 0.0711 0.2500 0.6769 1
H H3 4 0.0897 0.2500 0.4284 1
H H4 4 0.1080 0.7500 0.0075 1
H H5 4 0.1304 0.7500 0.1137 1
H H6 4 0.1377 0.7500 0.5193 1
C C7 4 0.1066 0.2500 0.5529 1
N N8 4 0.0009 0.2500 0.6220 1
N N9 4 0.0134 0.2500 0.4814 1
N N10 4 0.1959 0.7500 0.0580 1
N N11 4 0.2062 0.7500 0.3803 1
F F12 8 0.0537 0.5367 0.2174 1
F F13 4 0.0611 0.2500 0.0858 1
F F14 4 0.1297 0.7500 0.6833 1
F F15 4 0.2472 0.2500 0.3204 1
] | 4.319 | 0.055 | 0.6367 | 0.0585 |
MP | Li3LaNiO4 | data_[Li48La16Ni16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.3577]
_cell_length_b [11.3577]
_cell_length_c [12.8560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Li3LaNiO4]
_chemical_formula_sum '[Li48 La16 Ni16 O64]'
_cell_volume [1658.3992]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.0048 0.1532 0.3138 1
Li Li1 16 0.0139 0.1605 0.5657 1
Li Li2 16 0.0186 0.1615 0.0604 1
La La3 16 0.2357 0.2622 0.4515 1
Ni Ni4 16 0.0274 0.1618 0.8152 1
O O5 16 0.0811 0.3367 0.5563 1
O O6 16 0.0855 0.3235 0.3169 1
O O7 16 0.0910 0.3204 0.0672 1
O O8 16 0.0962 0.3258 0.8100 1
] | 2.649 | 0.085 | 0.519 | 0.082 |
MP | WOF4 | data_[W2O2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [7.1733]
_cell_length_b [7.1733]
_cell_length_c [3.9304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [WOF4]
_chemical_formula_sum '[W2 O2 F8]'
_cell_volume [202.2450]
_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
[
W W0 2 0.0000 0.0000 0.9884 1
O O1 2 0.0000 0.0000 0.4426 1
F F2 8 0.0682 0.2518 0.9270 1
] | 4.054 | 0.0 | 0.6211 | 0.0 |
MP | CaTiO3 | data_[Ca4Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.4172]
_cell_length_b [5.4172]
_cell_length_c [7.8403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [CaTiO3]
_chemical_formula_sum '[Ca4 Ti4 O12]'
_cell_volume [230.0789]
_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 0.5000 0.2500 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1911 0.3089 0.0000 1
O O3 4 0.0000 0.0000 0.2500 1
] | 2.243 | 0.017 | 0.4808 | 0.0232 |
MP | Ga3Cu3(Te2Se)2 | data_[Ga12Cu12Te16Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [36.0338]
_cell_length_b [5.9684]
_cell_length_c [5.9594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4236]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ga3Cu3(Te2Se)2]
_chemical_formula_sum '[Ga12 Cu12 Te16 Se8]'
_cell_volume [1264.3500]
_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
[
Ga Ga0 4 0.0384 0.1233 0.2897 1
Ga Ga1 4 0.1258 0.6148 0.3658 1
Ga Ga2 4 0.2068 0.6129 0.9682 1
Cu Cu3 4 0.0383 0.6263 0.7878 1
Cu Cu4 4 0.1263 0.1355 0.8862 1
Cu Cu5 4 0.2067 0.1357 0.4452 1
Te Te6 4 0.0822 0.3749 0.5938 1
Te Te7 4 0.0822 0.8751 0.0682 1
Te Te8 4 0.1667 0.8853 0.6666 1
Te Te9 4 0.2500 0.8750 0.2631 1
Se Se10 4 0.1663 0.3670 0.1662 1
Se Se11 2 0.0000 0.3772 0.0000 1
Se Se12 2 0.0000 0.8713 0.5000 1
] | 0.101 | 0.016 | 0.0649 | 0.0221 |
MP | CoN5ClO4 | data_[Co8N40Cl8O32]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [9.9827]
_cell_length_b [9.9827]
_cell_length_c [15.3851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [CoN5ClO4]
_chemical_formula_sum '[Co8 N40 Cl8 O32]'
_cell_volume [1533.1997]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 8 0.0000 0.0000 0.2721 1
N N1 16 0.0720 0.1789 0.2696 1
N N2 16 0.0800 0.1980 0.7324 1
N N3 8 0.0000 0.0000 0.3746 1
Cl Cl4 8 0.0000 0.0000 0.1272 1
O O5 16 0.0119 0.2793 0.7714 1
O O6 16 0.1871 0.2115 0.6958 1
] | 0.268 | 1.367 | 0.1336 | 0.5405 |
MP | Na5AuSe12 | data_[Na10Au2Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.2252]
_cell_length_b [17.2005]
_cell_length_c [8.4716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na5AuSe12]
_chemical_formula_sum '[Na10 Au2 Se24]'
_cell_volume [1009.2554]
_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 0.1212 0.6390 0.1027 1
Na Na1 2 0.2201 0.4379 0.0177 1
Na Na2 2 0.2225 0.8534 0.3491 1
Na Na3 2 0.2932 0.0709 0.5583 1
Na Na4 2 0.3365 0.2614 0.2868 1
Au Au5 2 0.2162 0.8501 0.8411 1
Se Se6 2 0.0097 0.7877 0.5760 1
Se Se7 2 0.0482 0.9810 0.7532 1
Se Se8 2 0.0487 0.0458 0.2123 1
Se Se9 2 0.0965 0.2807 0.9346 1
Se Se10 2 0.1558 0.6619 0.5641 1
Se Se11 2 0.2164 0.4489 0.4826 1
Se Se12 2 0.3121 0.0436 0.0954 1
Se Se13 2 0.3654 0.2519 0.8320 1
Se Se14 2 0.3882 0.7205 0.9190 1
Se Se15 2 0.3944 0.6877 0.4221 1
Se Se16 2 0.4250 0.9114 0.1062 1
Se Se17 2 0.4741 0.4278 0.3628 1
] | 1.075 | 0.0 | 0.3282 | 0.0 |
MP | Mg(NO3)2 | data_[Mg36N72O216]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.7036]
_cell_length_b [10.7036]
_cell_length_c [39.5484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mg(NO3)2]
_chemical_formula_sum '[Mg36 N72 O216]'
_cell_volume [3923.8797]
_cell_formula_units_Z [36]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 18 0.0024 0.4990 0.7754 1
Mg Mg1 9 0.0000 0.5000 0.0000 1
Mg Mg2 6 0.0000 0.0000 0.2124 1
Mg Mg3 3 0.0000 0.0000 0.0000 1
N N4 18 0.0229 0.2779 0.1774 1
N N5 18 0.0407 0.7853 0.2604 1
N N6 18 0.0479 0.7703 0.0359 1
N N7 6 0.0000 0.0000 0.1049 1
N N8 6 0.0000 0.0000 0.3484 1
N N9 6 0.0000 0.0000 0.4460 1
O O10 18 0.0002 0.8822 0.4460 1
O O11 18 0.0039 0.3643 0.5359 1
O O12 18 0.0041 0.8841 0.8952 1
O O13 18 0.0041 0.2901 0.4071 1
O O14 18 0.0045 0.1780 0.7651 1
O O15 18 0.0059 0.1209 0.3487 1
O O16 18 0.0140 0.6490 0.6755 1
O O17 18 0.0151 0.4028 0.2705 1
O O18 18 0.0273 0.1621 0.1765 1
O O19 18 0.0310 0.6260 0.1807 1
O O20 18 0.0560 0.8918 0.0358 1
O O21 18 0.0783 0.8617 0.2868 1
] | 3.47 | 0.002 | 0.5831 | 0.0042 |
MP | NbTlV2O8 | data_[Nb4Tl4V8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.2442]
_cell_length_b [5.6956]
_cell_length_c [8.8765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NbTlV2O8]
_chemical_formula_sum '[Nb4 Tl4 V8 O32]'
_cell_volume [770.6977]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.1198 0.2500 0.6865 1
Tl Tl1 4 0.1206 0.7500 0.0651 1
V V2 4 0.0281 0.2500 0.2957 1
V V3 4 0.2154 0.7500 0.4896 1
O O4 8 0.0376 0.5001 0.7554 1
O O5 8 0.2038 0.0071 0.6016 1
O O6 4 0.0579 0.2500 0.4861 1
O O7 4 0.1159 0.2500 0.1873 1
O O8 4 0.1342 0.7500 0.3680 1
O O9 4 0.1850 0.2500 0.8801 1
] | 2.409 | 0.008 | 0.497 | 0.0128 |
MP | IrS3Cl11 | data_[Ir4S12Cl44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5438]
_cell_length_b [13.9068]
_cell_length_c [15.9536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [IrS3Cl11]
_chemical_formula_sum '[Ir4 S12 Cl44]'
_cell_volume [1820.1207]
_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
[
Ir Ir0 4 0.1023 0.0918 0.3040 1
S S1 4 0.0629 0.5225 0.1249 1
S S2 4 0.1274 0.5416 0.7313 1
S S3 4 0.3740 0.2385 0.9360 1
Cl Cl4 4 0.0380 0.2323 0.3775 1
Cl Cl5 4 0.0504 0.1248 0.6339 1
Cl Cl6 4 0.1017 0.6378 0.3230 1
Cl Cl7 4 0.1760 0.5084 0.6156 1
Cl Cl8 4 0.3029 0.1838 0.2615 1
Cl Cl9 4 0.3061 0.5457 0.1840 1
Cl Cl10 4 0.3135 0.0612 0.4360 1
Cl Cl11 4 0.3359 0.6164 0.7911 1
Cl Cl12 4 0.3468 0.0964 0.8945 1
Cl Cl13 4 0.3641 0.2188 0.0625 1
Cl Cl14 4 0.3773 0.7489 0.0412 1
] | 1.837 | 0.0 | 0.4365 | 0.0 |
MP | BaSO4 | data_[Ba4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0183]
_cell_length_b [5.5570]
_cell_length_c [7.2771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaSO4]
_chemical_formula_sum '[Ba4 S4 O16]'
_cell_volume [364.6839]
_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 0.1857 0.2500 0.6566 1
S S1 4 0.0617 0.2500 0.1904 1
O O2 8 0.0800 0.0313 0.3103 1
O O3 4 0.0883 0.7500 0.8910 1
O O4 4 0.1811 0.2500 0.0490 1
] | 5.951 | 0.0 | 0.717 | 0.0 |
MP | Ti4Mn(PO4)6 | data_[Ti12Mn3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.6497]
_cell_length_b [8.6497]
_cell_length_c [21.3237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti4Mn(PO4)6]
_chemical_formula_sum '[Ti12 Mn3 P18 O72]'
_cell_volume [1381.6330]
_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
[
Ti Ti0 6 0.0000 0.0000 0.1476 1
Ti Ti1 6 0.0000 0.0000 0.3656 1
Mn Mn2 3 0.0000 0.0000 0.0000 1
P P3 18 0.0080 0.2904 0.7464 1
O O4 18 0.0048 0.1884 0.8071 1
O O5 18 0.0239 0.8398 0.9196 1
O O6 18 0.0250 0.1965 0.6887 1
O O7 18 0.0314 0.2014 0.4140 1
] | 2.465 | 0.0 | 0.5023 | 0.0 |
MP | Al2Sn2O7 | data_[Al16Sn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.9402]
_cell_length_b [9.9402]
_cell_length_c [9.9402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Al2Sn2O7]
_chemical_formula_sum '[Al16 Sn16 O56]'
_cell_volume [982.1724]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 16 0.1250 0.1250 0.6250 1
Sn Sn1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2314 1
O O3 8 0.0000 0.0000 0.5000 1
] | 1.352 | 0.546 | 0.3725 | 0.3132 |
MP | Li4MnCo2O7 | data_[Li16Mn4Co8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.1826]
_cell_length_b [19.8452]
_cell_length_c [5.1745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0639]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4MnCo2O7]
_chemical_formula_sum '[Li16 Mn4 Co8 O28]'
_cell_volume [493.2265]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1427 0.5000 1
Li Li1 4 0.0000 0.2854 0.5000 1
Li Li2 4 0.0000 0.4300 0.5000 1
Li Li3 2 0.0000 0.0000 0.5000 1
Li Li4 2 0.0000 0.5000 0.0000 1
Mn Mn5 4 0.0000 0.0722 0.0000 1
Co Co6 4 0.0000 0.2146 0.0000 1
Co Co7 4 0.0000 0.3570 0.0000 1
O O8 8 0.2261 0.2852 0.2246 1
O O9 8 0.2278 0.1431 0.2327 1
O O10 8 0.2439 0.0756 0.7874 1
O O11 4 0.2194 0.0000 0.2354 1
] | 0.937 | 0.061 | 0.3032 | 0.0635 |
MP | CsI | data_[Cs4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4714]
_cell_length_b [5.3312]
_cell_length_c [16.4694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsI]
_chemical_formula_sum '[Cs4 I4]'
_cell_volume [480.3964]
_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 0.0387 0.2500 0.8756 1
I I1 4 0.0374 0.7500 0.6247 1
] | 3.123 | 0.113 | 0.5578 | 0.1019 |
MP | GdH8C10N(O2F3)4 | data_[Gd2H16C20N2O16F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
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 [9.0073]
_cell_length_b [10.4120]
_cell_length_c [11.8929]
_cell_angle_alpha [105.6789]
_cell_angle_beta [99.4049]
_cell_angle_gamma [108.1798]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GdH8C10N(O2F3)4]
_chemical_formula_sum '[Gd2 H16 C20 N2 O16 F24]'
_cell_volume [982.1294]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.2661 0.0472 0.4882 1
H H1 2 0.2090 0.4118 0.1461 1
H H2 2 0.2512 0.2882 0.2793 1
H H3 2 0.2820 0.1780 0.0759 1
H H4 2 0.3620 0.5478 0.2774 1
H H5 2 0.3657 0.1290 0.1978 1
H H6 2 0.4188 0.4689 0.1472 1
H H7 2 0.4475 0.3782 0.3272 1
H H8 2 0.4959 0.2588 0.1469 1
C C9 2 0.0269 0.9006 0.6752 1
C C10 2 0.1015 0.2455 0.6704 1
C C11 2 0.1114 0.8815 0.7917 1
C C12 2 0.1552 0.3758 0.7914 1
C C13 2 0.2422 0.6210 0.5178 1
C C14 2 0.3335 0.4490 0.2018 1
C C15 2 0.3613 0.8032 0.1236 1
C C16 2 0.3758 0.2162 0.1612 1
C C17 2 0.3827 0.7510 0.5130 1
C C18 2 0.4201 0.8851 0.2642 1
N N19 2 0.3513 0.3345 0.2506 1
O O20 2 0.0423 0.8402 0.3525 1
O O21 2 0.1170 0.9541 0.6170 1
O O22 2 0.1257 0.1363 0.3449 1
O O23 2 0.2067 0.2389 0.6137 1
O O24 2 0.3479 0.9667 0.3026 1
O O25 2 0.3490 0.8549 0.5005 1
O O26 2 0.4707 0.1429 0.6788 1
O O27 2 0.4814 0.2625 0.4774 1
F F28 2 0.0295 0.7506 0.7995 1
F F29 2 0.0423 0.4364 0.8002 1
F F30 2 0.1027 0.6440 0.5151 1
F F31 2 0.1127 0.9843 0.8921 1
F F32 2 0.1767 0.3295 0.8880 1
F F33 2 0.2104 0.4986 0.4229 1
F F34 2 0.2118 0.6970 0.0930 1
F F35 2 0.2666 0.8930 0.7977 1
F F36 2 0.2849 0.5926 0.6218 1
F F37 2 0.2982 0.4824 0.8054 1
F F38 2 0.3488 0.8928 0.0606 1
F F39 2 0.4629 0.7401 0.0826 1
] | 3.004 | 0.2 | 0.5485 | 0.156 |
MP | Rb2LaTa6(Br5O)3 | data_[Rb4La2Ta12Br30O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [9.6335]
_cell_length_b [9.6335]
_cell_length_c [18.2610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Rb2LaTa6(Br5O)3]
_chemical_formula_sum '[Rb4 La2 Ta12 Br30 O6]'
_cell_volume [1467.6619]
_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 0.3333 0.6667 0.0461 1
La La1 2 0.3333 0.6667 0.7500 1
Ta Ta2 12 0.0169 0.1891 0.8136 1
Br Br3 12 0.0188 0.2221 0.0868 1
Br Br4 12 0.0731 0.4691 0.8841 1
Br Br5 6 0.2133 0.4265 0.2500 1
O O6 6 0.1805 0.3610 0.7500 1
] | 1.157 | 0.0 | 0.3421 | 0.0 |
MP | Li7NbS6 | data_[Li14Nb2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.1913]
_cell_length_b [7.2563]
_cell_length_c [12.4171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9167]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li7NbS6]
_chemical_formula_sum '[Li14 Nb2 S12]'
_cell_volume [537.7015]
_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 0.1261 0.2661 0.0187 1
Li Li1 2 0.1851 0.0928 0.7992 1
Li Li2 2 0.3746 0.4081 0.4548 1
Li Li3 2 0.4782 0.4820 0.2668 1
Li Li4 2 0.4945 0.0843 0.1856 1
Li Li5 2 0.6584 0.0226 0.9821 1
Li Li6 2 0.8658 0.3678 0.1681 1
Nb Nb7 2 0.9915 0.2464 0.4955 1
S S8 2 0.2478 0.2306 0.2485 1
S S9 2 0.3724 0.2442 0.6346 1
S S10 2 0.4652 0.2631 0.0065 1
S S11 2 0.8324 0.2606 0.6104 1
S S12 2 0.8659 0.0172 0.8732 1
S S13 2 0.8842 0.4971 0.3619 1
] | 2.174 | 0.067 | 0.4737 | 0.0682 |
MP | ErC8N4Cl7 | data_[Er2C16N8Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [8.9463]
_cell_length_b [13.8522]
_cell_length_c [8.4914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [ErC8N4Cl7]
_chemical_formula_sum '[Er2 C16 N8 Cl14]'
_cell_volume [1052.3093]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0000 0.0000 0.6383 1
C C1 4 0.0792 0.3271 0.3427 1
C C2 4 0.1767 0.3439 0.6185 1
C C3 4 0.2142 0.5354 0.9442 1
C C4 4 0.2307 0.1759 0.8814 1
N N5 4 0.1390 0.3426 0.4675 1
N N6 4 0.2284 0.6041 0.0424 1
Cl Cl7 4 0.1174 0.8913 0.8305 1
Cl Cl8 4 0.1380 0.8826 0.3558 1
Cl Cl9 4 0.2317 0.1095 0.6006 1
Cl Cl10 2 0.0000 0.5000 0.9089 1
] | 0.991 | 1.101 | 0.3132 | 0.4798 |
MP | K2LaTa6(Br5O)3 | data_[K4La2Ta12Br30O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [9.5961]
_cell_length_b [9.5961]
_cell_length_c [18.0828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [K2LaTa6(Br5O)3]
_chemical_formula_sum '[K4 La2 Ta12 Br30 O6]'
_cell_volume [1442.0711]
_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 0.3333 0.6667 0.0470 1
La La1 2 0.3333 0.6667 0.7500 1
Ta Ta2 12 0.0166 0.1891 0.8142 1
Br Br3 12 0.0191 0.2233 0.0854 1
Br Br4 12 0.0732 0.4704 0.8845 1
Br Br5 6 0.2140 0.4280 0.2500 1
O O6 6 0.1807 0.3615 0.7500 1
] | 1.147 | 0.007 | 0.3404 | 0.0115 |
MP | Mg149H | data_[Mg149H1]
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
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.9471]
_cell_length_b [15.9471]
_cell_length_c [15.6452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg149H]
_chemical_formula_sum '[Mg149 H1]'
_cell_volume [3445.6859]
_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 12 0.0000 0.4000 0.3332 1
Mg Mg1 12 0.0003 0.1998 0.3329 1
Mg Mg2 12 0.0666 0.3324 0.1662 1
Mg Mg3 12 0.4662 0.1331 0.1664 1
Mg Mg4 6 0.0002 0.3996 0.0000 1
Mg Mg5 6 0.0651 0.1302 0.1628 1
Mg Mg6 6 0.0666 0.3331 0.5000 1
Mg Mg7 6 0.0667 0.5333 0.1666 1
Mg Mg8 6 0.1965 0.0008 0.0000 1
Mg Mg9 6 0.2000 0.4000 0.3331 1
Mg Mg10 6 0.2000 0.6000 0.3334 1
Mg Mg11 6 0.2658 0.1329 0.1664 1
Mg Mg12 6 0.2664 0.5329 0.1665 1
Mg Mg13 6 0.3996 0.1998 0.3331 1
Mg Mg14 6 0.4669 0.1336 0.5000 1
Mg Mg15 6 0.6000 0.2000 0.3330 1
Mg Mg16 3 0.0664 0.1328 0.5000 1
Mg Mg17 3 0.0664 0.5332 0.5000 1
Mg Mg18 3 0.1994 0.3987 0.0000 1
Mg Mg19 3 0.2002 0.6001 0.0000 1
Mg Mg20 3 0.2665 0.5331 0.5000 1
Mg Mg21 3 0.2666 0.1333 0.5000 1
Mg Mg22 3 0.3991 0.1995 0.0000 1
Mg Mg23 3 0.5999 0.4001 0.0000 1
Mg Mg24 2 0.0000 0.0000 0.3309 1
Mg Mg25 2 0.6667 0.3333 0.1664 1
Mg Mg26 1 0.6667 0.3333 0.5000 1
H H27 1 0.0000 0.0000 0.0000 1
] | 0.042 | 0.018 | 0.0329 | 0.0243 |
MP | Li(BH)6 | data_[Li8B48H48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [9.6397]
_cell_length_b [9.6397]
_cell_length_c [9.6397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Li(BH)6]
_chemical_formula_sum '[Li8 B48 H48]'
_cell_volume [895.7524]
_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 0.1410 0.6410 0.8590 1
B B1 24 0.0364 0.0375 0.1675 1
B B2 24 0.0884 0.6210 0.5903 1
H H3 24 0.0607 0.0649 0.2872 1
H H4 24 0.1525 0.7078 0.6532 1
] | 5.613 | 0.0 | 0.7022 | 0.0 |
MP | HgS | data_[Hg3S3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [4.4375]
_cell_length_b [4.4375]
_cell_length_c [9.7577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [HgS]
_chemical_formula_sum '[Hg3 S3]'
_cell_volume [166.4000]
_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
[
Hg Hg0 3 0.0000 0.2393 0.6667 1
S S1 3 0.0000 0.5451 0.1667 1
] | 1.708 | 0.14 | 0.4209 | 0.1198 |
MP | Rb2GeB4O9 | data_[Rb8Ge4B16O36]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.7294]
_cell_length_b [10.0668]
_cell_length_c [13.4684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3551]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Rb2GeB4O9]
_chemical_formula_sum '[Rb8 Ge4 B16 O36]'
_cell_volume [912.3745]
_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 2 0.2186 0.1264 0.8829 1
Rb Rb1 2 0.2292 0.3470 0.6346 1
Rb Rb2 2 0.2562 0.3414 0.1195 1
Rb Rb3 2 0.2928 0.0676 0.3729 1
Ge Ge4 2 0.2457 0.8421 0.6164 1
Ge Ge5 2 0.2565 0.8519 0.1305 1
B B6 2 0.0433 0.5385 0.4229 1
B B7 2 0.0720 0.5183 0.9059 1
B B8 2 0.1415 0.6508 0.7563 1
B B9 2 0.1946 0.6771 0.2932 1
B B10 2 0.3334 0.6564 0.9844 1
B B11 2 0.3385 0.6772 0.4557 1
B B12 2 0.4024 0.5163 0.8399 1
B B13 2 0.4911 0.5399 0.3266 1
O O14 2 0.0005 0.1051 0.1795 1
O O15 2 0.0263 0.5872 0.3282 1
O O16 2 0.0757 0.7472 0.6886 1
O O17 2 0.0840 0.9398 0.5411 1
O O18 2 0.0945 0.9430 0.0525 1
O O19 2 0.1115 0.7552 0.2117 1
O O20 2 0.1402 0.6125 0.9875 1
O O21 2 0.1810 0.5820 0.4912 1
O O22 2 0.2365 0.4355 0.8738 1
O O23 2 0.2652 0.7586 0.3751 1
O O24 2 0.3337 0.6064 0.7546 1
O O25 2 0.3577 0.5850 0.2571 1
O O26 2 0.3871 0.9351 0.7048 1
O O27 2 0.4041 0.7557 0.0469 1
O O28 2 0.4134 0.7565 0.5406 1
O O29 2 0.4343 0.9387 0.2014 1
O O30 2 0.4745 0.6062 0.9212 1
O O31 2 0.4887 0.0922 0.5794 1
] | 4.281 | 0.0 | 0.6345 | 0.0 |
MP | LiPd2Au | data_[Li4Pd8Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3248]
_cell_length_b [6.3248]
_cell_length_c [6.3248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiPd2Au]
_chemical_formula_sum '[Li4 Pd8 Au4]'
_cell_volume [253.0128]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Pd Pd1 8 0.2500 0.2500 0.2500 1
Au Au2 4 0.0000 0.0000 0.5000 1
] | 0.0 | 0.025 | 0.0 | 0.0315 |
MP | Nd6Ge3S14 | data_[Nd6Ge3S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.2743]
_cell_length_b [10.2743]
_cell_length_c [5.7992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Nd6Ge3S14]
_chemical_formula_sum '[Nd6 Ge3 S14]'
_cell_volume [530.1580]
_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
[
Nd Nd0 3 0.0251 0.4602 0.7506 1
Nd Nd1 3 0.3087 0.2068 0.2451 1
Ge Ge2 1 0.0000 0.0000 0.8282 1
Ge Ge3 1 0.3333 0.6667 0.3322 1
Ge Ge4 1 0.6667 0.3333 0.4850 1
S S5 3 0.0797 0.2278 0.9852 1
S S6 3 0.1855 0.7465 0.4878 1
S S7 3 0.4113 0.2415 0.7264 1
S S8 3 0.5005 0.0774 0.2367 1
S S9 1 0.0000 0.0000 0.4495 1
S S10 1 0.3333 0.6667 0.9523 1
] | 1.278 | 0.0 | 0.3613 | 0.0 |
MP | YH16C4N9O16 | data_[Y2H32C8N18O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.2149]
_cell_length_b [21.2853]
_cell_length_c [6.5186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [YH16C4N9O16]
_chemical_formula_sum '[Y2 H32 C8 N18 O32]'
_cell_volume [969.1459]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0097 0.0000 0.0166 1
H H1 4 0.0095 0.3969 0.7396 1
H H2 4 0.0858 0.0353 0.4904 1
H H3 4 0.2150 0.4018 0.0469 1
H H4 4 0.3387 0.9105 0.0173 1
H H5 4 0.3666 0.0637 0.2528 1
H H6 4 0.3883 0.3904 0.2603 1
H H7 4 0.4762 0.3294 0.9761 1
H H8 4 0.4767 0.1680 0.8394 1
C C9 4 0.4602 0.2866 0.5267 1
C C10 4 0.4879 0.3747 0.6812 1
N N11 4 0.4503 0.2391 0.3679 1
N N12 4 0.4601 0.7300 0.7228 1
N N13 4 0.4745 0.6514 0.4884 1
N N14 4 0.4765 0.3264 0.8198 1
N N15 2 0.0925 0.5000 0.6076 1
O O16 4 0.0116 0.0671 0.7265 1
O O17 4 0.0458 0.4481 0.5151 1
O O18 4 0.2712 0.0700 0.1168 1
O O19 4 0.3438 0.4163 0.1271 1
O O20 4 0.4463 0.1834 0.4216 1
O O21 4 0.4478 0.2569 0.1845 1
O O22 4 0.4945 0.8771 0.8717 1
O O23 2 0.1162 0.0000 0.4057 1
O O24 2 0.1832 0.5000 0.8022 1
] | 1.962 | 0.298 | 0.4509 | 0.2078 |
MP | CsNb4Ag(PS10)2 | data_[Cs2Nb8Ag2P4S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.8966]
_cell_length_b [12.9513]
_cell_length_c [14.9814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7758]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CsNb4Ag(PS10)2]
_chemical_formula_sum '[Cs2 Nb8 Ag2 P4 S40]'
_cell_volume [1528.8538]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0003 0.5226 0.7376 1
Nb Nb1 2 0.4285 0.5351 0.4993 1
Nb Nb2 2 0.4286 0.9647 0.9991 1
Nb Nb3 2 0.4351 0.6738 0.0006 1
Nb Nb4 2 0.4356 0.8260 0.5007 1
Ag Ag5 2 0.0000 0.0004 0.7504 1
P P6 2 0.1300 0.6829 0.3967 1
P P7 2 0.1305 0.8172 0.8970 1
S S8 2 0.0224 0.3168 0.2163 1
S S9 2 0.0226 0.1835 0.7160 1
S S10 2 0.1026 0.9495 0.9701 1
S S11 2 0.1027 0.5506 0.4708 1
S S12 2 0.1067 0.6817 0.9659 1
S S13 2 0.1074 0.8181 0.4667 1
S S14 2 0.3329 0.3868 0.5955 1
S S15 2 0.3337 0.1128 0.0956 1
S S16 2 0.3452 0.5277 0.0988 1
S S17 2 0.3456 0.9721 0.5987 1
S S18 2 0.3751 0.1782 0.4352 1
S S19 2 0.3759 0.3213 0.9352 1
S S20 2 0.3898 0.6808 0.3772 1
S S21 2 0.3898 0.8189 0.8769 1
S S22 2 0.3898 0.8187 0.1163 1
S S23 2 0.3912 0.6814 0.6167 1
S S24 2 0.4193 0.4160 0.3652 1
S S25 2 0.4198 0.0841 0.8651 1
S S26 2 0.4325 0.5555 0.8666 1
S S27 2 0.4333 0.9436 0.3663 1
] | 1.592 | 0.0 | 0.406 | 0.0 |
MP | Tl2TeH6SeO10 | data_[Tl8Te4H24Se4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
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 [12.7856]
_cell_length_b [7.7580]
_cell_length_c [11.8384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2161]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2TeH6SeO10]
_chemical_formula_sum '[Tl8 Te4 H24 Se4 O40]'
_cell_volume [1101.9228]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.1662 0.5234 0.3695 1
Tl Tl1 4 0.3519 0.0394 0.6096 1
Te Te2 2 0.0000 0.0000 0.5000 1
Te Te3 2 0.5000 0.0000 0.0000 1
H H4 4 0.0906 0.6068 0.8609 1
H H5 4 0.1115 0.1625 0.4096 1
H H6 4 0.1305 0.7404 0.1074 1
H H7 4 0.3860 0.5082 0.6335 1
H H8 4 0.3927 0.7095 0.3343 1
H H9 4 0.4076 0.2496 0.8740 1
Se Se10 4 0.2524 0.5038 0.7595 1
O O11 4 0.0104 0.6158 0.8576 1
O O12 4 0.0938 0.1917 0.4813 1
O O13 4 0.1371 0.6103 0.1056 1
O O14 4 0.1495 0.5460 0.6307 1
O O15 4 0.2220 0.5918 0.8756 1
O O16 4 0.2734 0.2084 0.2854 1
O O17 4 0.3727 0.5944 0.7585 1
O O18 4 0.3806 0.0630 0.0601 1
O O19 4 0.3851 0.5841 0.3519 1
O O20 4 0.4874 0.2271 0.9266 1
] | 3.164 | 0.016 | 0.5609 | 0.0221 |
MP | CeSe2 | data_[Ce3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [8.1143]
_cell_length_b [8.1143]
_cell_length_c [8.4369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce3 Se6]'
_cell_volume [481.0738]
_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
[
Ce Ce0 3 0.0000 0.4551 0.1667 1
Se Se1 6 0.1073 0.7131 0.9263 1
] | 0.964 | 0.522 | 0.3083 | 0.3042 |
MP | SmVO4 | data_[Sm4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.3582]
_cell_length_b [7.3582]
_cell_length_c [6.4459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [SmVO4]
_chemical_formula_sum '[Sm4 V4 O16]'
_cell_volume [348.9973]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0000 0.0000 1
V V1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1818 0.3269 1
] | 3.024 | 0.0 | 0.5501 | 0.0 |
MP | Rb2Be2Si2O7 | data_[Rb4Be4Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnn2]
_cell_length_a [5.1999]
_cell_length_b [8.4391]
_cell_length_c [9.0139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [34]
_chemical_formula_structural [Rb2Be2Si2O7]
_chemical_formula_sum '[Rb4 Be4 Si4 O14]'
_cell_volume [395.5537]
_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 0.0000 0.0000 0.0017 1
Rb Rb1 2 0.0000 0.5000 0.9410 1
Be Be2 4 0.0045 0.2592 0.3120 1
Si Si3 4 0.0037 0.1963 0.6419 1
O O4 4 0.0737 0.2645 0.4778 1
O O5 4 0.2190 0.2470 0.1951 1
O O6 4 0.2212 0.2466 0.7632 1
O O7 2 0.0000 0.0000 0.6283 1
] | 4.394 | 0.0 | 0.6409 | 0.0 |
MP | CsLa(MoO4)2 | data_[Cs4La4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1572]
_cell_length_b [10.9917]
_cell_length_c [7.9952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.3973]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsLa(MoO4)2]
_chemical_formula_sum '[Cs4 La4 Mo8 O32]'
_cell_volume [735.5204]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.1981 0.7500 1
La La1 4 0.0000 0.2297 0.2500 1
Mo Mo2 8 0.1913 0.4993 0.7344 1
O O3 8 0.0249 0.3960 0.4739 1
O O4 8 0.1364 0.0749 0.1971 1
O O5 8 0.1879 0.4305 0.9315 1
O O6 8 0.2319 0.1523 0.6351 1
] | 3.338 | 0.015 | 0.5737 | 0.021 |
MP | LiFeF4 | data_[Li2Fe2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.4978]
_cell_length_b [6.8785]
_cell_length_c [3.0930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li2 Fe2 F8]'
_cell_volume [138.2416]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
Fe Fe1 2 0.0000 0.5000 0.0000 1
F F2 4 0.0000 0.3109 0.5000 1
F F3 4 0.2075 0.0000 0.0000 1
] | 3.179 | 0.021 | 0.562 | 0.0275 |
MP | ThBrN | data_[Th2Br2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0609]
_cell_length_b [4.0609]
_cell_length_c [8.6925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [ThBrN]
_chemical_formula_sum '[Th2 Br2 N2]'
_cell_volume [143.3474]
_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
[
Th Th0 2 0.0000 0.5000 0.8659 1
Br Br1 2 0.0000 0.5000 0.3339 1
N N2 2 0.0000 0.0000 0.0000 1
] | 2.64 | 0.0 | 0.5182 | 0.0 |
MP | RbSi2BP(H3C)9 | data_[Rb8Si16B8P8H216C72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.8401]
_cell_length_b [14.2532]
_cell_length_c [18.8181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5764]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbSi2BP(H3C)9]
_chemical_formula_sum '[Rb8 Si16 B8 P8 H216 C72]'
_cell_volume [3848.0664]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0529 0.1762 0.8113 1
Rb Rb1 4 0.1606 0.0615 0.0942 1
Si Si2 4 0.1443 0.6294 0.2771 1
Si Si3 4 0.2250 0.6727 0.8541 1
Si Si4 4 0.3538 0.2251 0.2911 1
Si Si5 4 0.4234 0.1136 0.1891 1
B B6 4 0.0498 0.5940 0.4113 1
B B7 4 0.1908 0.2361 0.9983 1
P P8 4 0.1224 0.7041 0.4178 1
P P9 4 0.2892 0.2202 0.6074 1
H H10 4 0.0004 0.0463 0.2473 1
H H11 4 0.0061 0.1894 0.6196 1
H H12 4 0.0252 0.1105 0.3374 1
H H13 4 0.0285 0.1004 0.1508 1
H H14 4 0.0365 0.5040 0.1845 1
H H15 4 0.0472 0.6001 0.4755 1
H H16 4 0.0564 0.7145 0.9890 1
H H17 4 0.0895 0.5217 0.4113 1
H H18 4 0.1025 0.6322 0.9480 1
H H19 4 0.1181 0.7116 0.1477 1
H H20 4 0.1205 0.2258 0.0024 1
H H21 4 0.1274 0.5576 0.7378 1
H H22 4 0.1701 0.5997 0.1613 1
H H23 4 0.1714 0.6479 0.7011 1
H H24 4 0.1734 0.5364 0.9067 1
H H25 4 0.1759 0.1455 0.6330 1
H H26 4 0.1771 0.2024 0.4478 1
H H27 4 0.1930 0.1829 0.2612 1
H H28 4 0.2009 0.1940 0.7485 1
H H29 4 0.2104 0.0719 0.5774 1
H H30 4 0.2137 0.1618 0.9812 1
H H31 4 0.2139 0.6856 0.5698 1
H H32 4 0.2197 0.5048 0.3881 1
H H33 4 0.2292 0.0233 0.8004 1
H H34 4 0.2397 0.6968 0.2193 1
H H35 4 0.2462 0.5569 0.7670 1
H H36 4 0.2545 0.2437 0.8506 1
H H37 4 0.2631 0.6004 0.9928 1
H H38 4 0.2705 0.6346 0.5205 1
H H39 4 0.2741 0.7421 0.0360 1
H H40 4 0.2857 0.0853 0.6876 1
H H41 4 0.2906 0.5264 0.9331 1
H H42 4 0.3037 0.5621 0.3739 1
H H43 4 0.3382 0.1000 0.5460 1
H H44 4 0.3398 0.5421 0.6659 1
H H45 4 0.3475 0.0797 0.0345 1
H H46 4 0.3529 0.7374 0.3509 1
H H47 4 0.3641 0.0617 0.3477 1
H H48 4 0.3802 0.7453 0.9546 1
H H49 4 0.3922 0.6510 0.8989 1
H H50 4 0.4022 0.1033 0.8159 1
H H51 4 0.4043 0.5904 0.2386 1
H H52 4 0.4108 0.5178 0.7744 1
H H53 4 0.4109 0.2012 0.5743 1
H H54 4 0.4151 0.1478 0.4275 1
H H55 4 0.4263 0.1213 0.6532 1
H H56 4 0.4316 0.7122 0.2453 1
H H57 4 0.4321 0.1614 0.9100 1
H H58 4 0.4326 0.6411 0.1683 1
H H59 4 0.4383 0.1627 0.0666 1
H H60 4 0.4611 0.5562 0.7167 1
H H61 4 0.4658 0.0432 0.0938 1
H H62 4 0.4775 0.1051 0.3822 1
H H63 4 0.4998 0.6791 0.6362 1
C C64 4 0.0278 0.5670 0.2140 1
C C65 4 0.0639 0.6981 0.9357 1
C C66 4 0.1426 0.7310 0.3377 1
C C67 4 0.1712 0.6640 0.1944 1
C C68 4 0.1876 0.6031 0.7546 1
C C69 4 0.2305 0.6950 0.5210 1
C C70 4 0.2321 0.5344 0.3407 1
C C71 4 0.2357 0.1214 0.6295 1
C C72 4 0.2382 0.5761 0.9291 1
C C73 4 0.2389 0.2446 0.2866 1
C C74 4 0.3398 0.1983 0.1892 1
C C75 4 0.3489 0.7119 0.8929 1
C C76 4 0.3745 0.1542 0.5941 1
C C77 4 0.4066 0.5114 0.7144 1
C C78 4 0.4079 0.1250 0.3685 1
C C79 4 0.4171 0.0996 0.0860 1
C C80 4 0.4287 0.1696 0.8502 1
C C81 4 0.4494 0.6421 0.2331 1
] | 2.645 | 0.07 | 0.5186 | 0.0706 |
MP | H2SO5 | data_[H16S8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pbca]
_cell_length_a [6.4556]
_cell_length_b [14.0304]
_cell_length_c [8.3215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H2SO5]
_chemical_formula_sum '[H16 S8 O40]'
_cell_volume [753.7101]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1556 0.5777 0.4157 1
H H1 8 0.2071 0.7347 0.3758 1
S S2 8 0.2356 0.6182 0.9442 1
O O3 8 0.0371 0.6215 0.0208 1
O O4 8 0.1044 0.6424 0.4509 1
O O5 8 0.1133 0.1374 0.1009 1
O O6 8 0.1939 0.0355 0.8582 1
O O7 8 0.2250 0.2039 0.8322 1
] | 4.561 | 0.04 | 0.6502 | 0.0456 |
MP | BaCdP2O7 | data_[Ba2Cd2P4O14]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7405]
_cell_length_b [7.1760]
_cell_length_c [7.7748]
_cell_angle_alpha [78.4159]
_cell_angle_beta [89.4155]
_cell_angle_gamma [86.3792]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCdP2O7]
_chemical_formula_sum '[Ba2 Cd2 P4 O14]'
_cell_volume [313.1257]
_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 0.2370 0.2355 0.4385 1
Cd Cd1 2 0.2109 0.3474 0.9010 1
P P2 2 0.2804 0.7335 0.2968 1
P P3 2 0.2812 0.8315 0.9045 1
O O4 2 0.0674 0.6092 0.3138 1
O O5 2 0.0923 0.6873 0.8921 1
O O6 2 0.2316 0.0266 0.7893 1
O O7 2 0.2671 0.8719 0.1044 1
O O8 2 0.2707 0.8615 0.4315 1
O O9 2 0.4740 0.2608 0.1189 1
O O10 2 0.4914 0.3935 0.6904 1
] | 3.583 | 0.0 | 0.5909 | 0.0 |
MP | Li3Mn2O5 | data_[Li12Mn8O20]
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 [C2/m]
_cell_length_a [5.2384]
_cell_length_b [14.3303]
_cell_length_c [5.2063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2907]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Mn2O5]
_chemical_formula_sum '[Li12 Mn8 O20]'
_cell_volume [361.6218]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1974 0.0000 1
Li Li1 4 0.0000 0.4031 0.0000 1
Li Li2 2 0.0000 0.0000 0.0000 1
Li Li3 2 0.0000 0.5000 0.5000 1
Mn Mn4 4 0.0000 0.0992 0.5000 1
Mn Mn5 4 0.0000 0.3011 0.5000 1
O O6 8 0.2246 0.1970 0.7352 1
O O7 8 0.2401 0.1049 0.2873 1
O O8 4 0.2197 0.0000 0.7354 1
] | 1.407 | 0.023 | 0.3806 | 0.0295 |
MP | HfO2 | data_[Hf4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.0756]
_cell_length_b [5.0756]
_cell_length_c [5.0756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HfO2]
_chemical_formula_sum '[Hf4 O8]'
_cell_volume [130.7537]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.0000 0.0000 0.0000 1
O O1 8 0.2500 0.2500 0.2500 1
] | 3.804 | 0.084 | 0.6054 | 0.0813 |
MP | TiFe(PO4)2 | data_[Ti9Fe9P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7056]
_cell_length_b [8.7056]
_cell_length_c [20.6469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TiFe(PO4)2]
_chemical_formula_sum '[Ti9 Fe9 P18 O72]'
_cell_volume [1355.1373]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 0.0000 0.0000 0.1413 1
Ti Ti1 3 0.0000 0.0000 0.3568 1
Ti Ti2 3 0.0000 0.0000 0.6441 1
Fe Fe3 3 0.0000 0.0000 0.4989 1
Fe Fe4 3 0.0000 0.0000 0.8579 1
Fe Fe5 3 0.0000 0.0000 0.9967 1
P P6 9 0.0015 0.2938 0.7516 1
P P7 9 0.0022 0.7089 0.2498 1
O O8 9 0.0038 0.2035 0.8130 1
O O9 9 0.0118 0.1816 0.4218 1
O O10 9 0.0197 0.8235 0.3098 1
O O11 9 0.0217 0.8287 0.9268 1
O O12 9 0.1459 0.6706 0.8551 1
O O13 9 0.1472 0.4770 0.3568 1
O O14 9 0.1675 0.4828 0.7413 1
O O15 9 0.1708 0.6900 0.2420 1
] | 0.277 | 0.022 | 0.1368 | 0.0285 |
MP | TiNb2W | data_[Ti2Nb4W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.2512]
_cell_length_b [10.9733]
_cell_length_c [15.5254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TiNb2W]
_chemical_formula_sum '[Ti2 Nb4 W2]'
_cell_volume [1576.0744]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
Nb Nb1 4 0.2484 0.5000 0.5000 1
W W2 2 0.0000 0.5000 0.5000 1
] | 0.053 | 4.538 | 0.0394 | 0.936 |
MP | Na2CO3 | data_[Na48C24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.1880]
_cell_length_b [5.3007]
_cell_length_c [19.5256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2CO3]
_chemical_formula_sum '[Na48 C24 O72]'
_cell_volume [1697.9461]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0562 0.1894 0.7059 1
Na Na1 4 0.0832 0.1862 0.8723 1
Na Na2 4 0.0845 0.7268 0.6264 1
Na Na3 4 0.1087 0.2214 0.0362 1
Na Na4 4 0.2271 0.6788 0.9621 1
Na Na5 4 0.2498 0.7152 0.1251 1
Na Na6 4 0.2508 0.1975 0.8749 1
Na Na7 4 0.2766 0.7280 0.7895 1
Na Na8 4 0.3914 0.1883 0.2105 1
Na Na9 4 0.4168 0.2385 0.3747 1
Na Na10 4 0.4172 0.6900 0.1255 1
Na Na11 4 0.4427 0.2050 0.0389 1
C C12 4 0.0546 0.7102 0.9570 1
C C13 4 0.1132 0.6861 0.7938 1
C C14 4 0.2228 0.2464 0.7079 1
C C15 4 0.2784 0.1944 0.0430 1
C C16 4 0.3897 0.7233 0.9577 1
C C17 4 0.4444 0.7060 0.2926 1
O O18 4 0.0143 0.5858 0.4248 1
O O19 4 0.0286 0.0079 0.4251 1
O O20 4 0.0468 0.7348 0.7330 1
O O21 4 0.1201 0.7247 0.0207 1
O O22 4 0.1400 0.0444 0.3092 1
O O23 4 0.1534 0.6318 0.3396 1
O O24 4 0.1848 0.0302 0.6898 1
O O25 4 0.1938 0.0591 0.1636 1
O O26 4 0.2120 0.2275 0.9807 1
O O27 4 0.2895 0.2324 0.2704 1
O O28 4 0.3116 0.5285 0.5603 1
O O29 4 0.3120 0.1153 0.5880 1
O O30 4 0.3519 0.5065 0.9401 1
O O31 4 0.3611 0.5842 0.4124 1
O O32 4 0.3777 0.7354 0.2306 1
O O33 4 0.4559 0.7474 0.0206 1
O O34 4 0.4756 0.6042 0.8385 1
O O35 4 0.4805 0.0133 0.8088 1
] | 4.192 | 0.0 | 0.6293 | 0.0 |
MP | ScAsO4 | data_[Sc4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.8226]
_cell_length_b [6.8226]
_cell_length_c [6.1923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [ScAsO4]
_chemical_formula_sum '[Sc4 As4 O16]'
_cell_volume [288.2345]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0000 0.5000 1
As As1 4 0.0000 0.0000 0.0000 1
O O2 16 0.0000 0.1862 0.8137 1
] | 3.549 | 0.0 | 0.5886 | 0.0 |
MP | KP15 | data_[K2P30]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4738]
_cell_length_b [9.4108]
_cell_length_c [12.5012]
_cell_angle_alpha [89.3595]
_cell_angle_beta [79.0648]
_cell_angle_gamma [69.3647]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KP15]
_chemical_formula_sum '[K2 P30]'
_cell_volume [806.4259]
_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 0.2134 0.7907 0.9986 1
P P1 2 0.0076 0.6601 0.5945 1
P P2 2 0.0139 0.5682 0.1841 1
P P3 2 0.0367 0.1065 0.3426 1
P P4 2 0.1171 0.2363 0.6949 1
P P5 2 0.1249 0.1032 0.1676 1
P P6 2 0.2031 0.4109 0.2820 1
P P7 2 0.2434 0.5031 0.8111 1
P P8 2 0.2936 0.1220 0.8149 1
P P9 2 0.2964 0.5374 0.6323 1
P P10 2 0.3123 0.0166 0.4068 1
P P11 2 0.3337 0.3087 0.5690 1
P P12 2 0.3410 0.2069 0.1647 1
P P13 2 0.3940 0.7720 0.3673 1
P P14 2 0.4766 0.9115 0.7158 1
P P15 2 0.4797 0.2650 0.8113 1
] | 1.523 | 0.0 | 0.3968 | 0.0 |
MP | Na6MnNi3(SbO6)2 | data_[Na6Mn1Ni3Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.4161]
_cell_length_b [9.3704]
_cell_length_c [5.7168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Na6MnNi3(SbO6)2]
_chemical_formula_sum '[Na6 Mn1 Ni3 Sb2 O12]'
_cell_volume [275.3143]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.1723 0.5000 1
Na Na1 1 0.0000 0.5018 0.5000 1
Na Na2 1 0.0000 0.8257 0.5000 1
Na Na3 1 0.5000 0.3258 0.5000 1
Na Na4 1 0.5000 0.6748 0.5000 1
Na Na5 1 0.5000 0.9987 0.5000 1
Mn Mn6 1 0.0000 0.3340 0.0000 1
Ni Ni7 1 0.0000 0.6678 0.0000 1
Ni Ni8 1 0.5000 0.1650 0.0000 1
Ni Ni9 1 0.5000 0.8339 0.0000 1
Sb Sb10 1 0.0000 0.9970 0.0000 1
Sb Sb11 1 0.5000 0.5032 0.0000 1
O O12 2 0.2264 0.8397 0.2024 1
O O13 2 0.2307 0.1525 0.2077 1
O O14 2 0.2496 0.9998 0.7984 1
O O15 2 0.2573 0.5056 0.2070 1
O O16 2 0.2712 0.6599 0.7976 1
O O17 2 0.2829 0.3426 0.7916 1
] | 1.466 | 0.005 | 0.3889 | 0.0088 |
MP | NaHoO2 | data_[Na3Ho3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ho 1.2300 1.7500 1.0410
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4104]
_cell_length_b [3.4104]
_cell_length_c [16.6884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaHoO2]
_chemical_formula_sum '[Na3 Ho3 O6]'
_cell_volume [168.0934]
_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
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
Ho Ho1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.2631 1
] | 4.076 | 0.009 | 0.6224 | 0.014 |
MP | BaZnTe2O7 | data_[Ba4Zn4Te8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [5.6345]
_cell_length_b [15.6970]
_cell_length_c [7.4090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [BaZnTe2O7]
_chemical_formula_sum '[Ba4 Zn4 Te8 O28]'
_cell_volume [655.2840]
_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 0.2500 0.2896 0.3715 1
Zn Zn1 4 0.2500 0.3857 0.8538 1
Te Te2 4 0.2500 0.0736 0.6260 1
Te Te3 4 0.2500 0.0773 0.1102 1
O O4 8 0.0065 0.1558 0.1799 1
O O5 8 0.0069 0.3560 0.0622 1
O O6 4 0.0000 0.0000 0.9983 1
O O7 4 0.2500 0.0160 0.3393 1
O O8 4 0.2500 0.1344 0.8698 1
] | 1.668 | 0.0 | 0.4158 | 0.0 |
MP | Na3CrCl6 | data_[Na6Cr2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.9051]
_cell_length_b [6.9051]
_cell_length_c [12.1504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Na3CrCl6]
_chemical_formula_sum '[Na6 Cr2 Cl12]'
_cell_volume [501.7161]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.3333 0.6667 0.9558 1
Na Na1 2 0.0000 0.0000 0.2500 1
Cr Cr2 2 0.3333 0.6667 0.2500 1
Cl Cl3 12 0.0603 0.3827 0.1353 1
] | 1.72 | 0.003 | 0.4224 | 0.0058 |
MP | LiCuBO3 | data_[Li8Cu8B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.2796]
_cell_length_b [9.0136]
_cell_length_c [9.5879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0132]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiCuBO3]
_chemical_formula_sum '[Li8 Cu8 B8 O24]'
_cell_volume [455.9948]
_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 0.1643 0.4905 0.6565 1
Li Li1 4 0.3402 0.0012 0.9070 1
Cu Cu2 4 0.1527 0.1719 0.6299 1
Cu Cu3 4 0.3444 0.3248 0.3790 1
B B4 4 0.1721 0.1688 0.1255 1
B B5 4 0.3303 0.3309 0.8751 1
O O6 4 0.0851 0.1662 0.4223 1
O O7 4 0.1905 0.4568 0.8664 1
O O8 4 0.2265 0.1920 0.8349 1
O O9 4 0.2763 0.3050 0.1722 1
O O10 4 0.3150 0.0445 0.1144 1
O O11 4 0.4129 0.3334 0.5859 1
] | 0.049 | 0.101 | 0.0371 | 0.0936 |
MP | Li5V2Ni3O10 | data_[Li10V4Ni6O20]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1020]
_cell_length_b [7.7712]
_cell_length_c [10.2210]
_cell_angle_alpha [71.1857]
_cell_angle_beta [79.5439]
_cell_angle_gamma [71.5952]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5V2Ni3O10]
_chemical_formula_sum '[Li10 V4 Ni6 O20]'
_cell_volume [362.5407]
_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 0.0008 0.0017 0.2480 1
Li Li1 2 0.0883 0.3043 0.5022 1
Li Li2 2 0.1042 0.2936 0.0050 1
Li Li3 2 0.2867 0.8997 0.5006 1
Li Li4 2 0.2886 0.8967 0.9997 1
V V5 2 0.3966 0.1977 0.7568 1
V V6 2 0.3999 0.1909 0.2591 1
Ni Ni7 2 0.1959 0.6012 0.2514 1
Ni Ni8 2 0.1966 0.6003 0.7524 1
Ni Ni9 1 0.5000 0.5000 0.0000 1
Ni Ni10 1 0.5000 0.5000 0.5000 1
O O11 2 0.0781 0.1573 0.8651 1
O O12 2 0.0787 0.1582 0.3657 1
O O13 2 0.1651 0.4385 0.6312 1
O O14 2 0.1731 0.4280 0.1352 1
O O15 2 0.2816 0.7483 0.3685 1
O O16 2 0.2824 0.7470 0.8671 1
O O17 2 0.3637 0.0500 0.1409 1
O O18 2 0.3710 0.0324 0.6395 1
O O19 2 0.4501 0.3394 0.3679 1
O O20 2 0.4515 0.3471 0.8694 1
] | 0.295 | 0.069 | 0.143 | 0.0698 |
MP | Sm2SO2 | data_[Sm2S1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9201]
_cell_length_b [3.9201]
_cell_length_c [6.7630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sm2SO2]
_chemical_formula_sum '[Sm2 S1 O2]'
_cell_volume [90.0061]
_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
[
Sm Sm0 2 0.3333 0.6667 0.2811 1
S S1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.6295 1
] | 2.917 | 0.0 | 0.5416 | 0.0 |
MP | Be2CuOs | data_[Be4Cu2Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cu 1.9000 1.3500 0.8200
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.5780]
_cell_length_b [9.2766]
_cell_length_c [13.1133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Be2CuOs]
_chemical_formula_sum '[Be4 Cu2 Os2]'
_cell_volume [1043.4973]
_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 0.2498 0.5000 0.5000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Os Os2 2 0.0000 0.5000 0.5000 1
] | 0.295 | 3.063 | 0.143 | 0.7979 |
MP | Ca3PN | data_[Ca3P1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7255]
_cell_length_b [4.7255]
_cell_length_c [4.7255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ca3PN]
_chemical_formula_sum '[Ca3 P1 N1]'
_cell_volume [105.5242]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 0.0000 0.5000 0.5000 1
P P1 1 0.0000 0.0000 0.0000 1
N N2 1 0.5000 0.5000 0.5000 1
] | 0.806 | 0.0 | 0.2772 | 0.0 |
MP | SbPbClO2 | data_[Sb4Pb4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.6750]
_cell_length_b [12.5748]
_cell_length_c [5.5058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SbPbClO2]
_chemical_formula_sum '[Sb4 Pb4 Cl4 O8]'
_cell_volume [392.9083]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0000 0.0780 0.2500 1
Pb Pb1 4 0.0000 0.3813 0.2500 1
Cl Cl2 4 0.0000 0.2530 0.7500 1
O O3 8 0.2277 0.0000 0.0000 1
] | 1.913 | 0.0 | 0.4454 | 0.0 |
MP | Li5SbO5 | data_[Li10Sb2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8278]
_cell_length_b [4.0679]
_cell_length_c [5.8794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li5SbO5]
_chemical_formula_sum '[Li10 Sb2 O10]'
_cell_volume [222.3968]
_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 0.1886 0.5000 0.8608 1
Li Li1 4 0.2113 0.5000 0.3417 1
Li Li2 2 0.0000 0.0000 0.5000 1
Sb Sb3 2 0.0000 0.0000 0.0000 1
O O4 4 0.1439 0.0000 0.8262 1
O O5 4 0.1569 0.0000 0.3171 1
O O6 2 0.0000 0.5000 0.0000 1
] | 2.914 | 0.0 | 0.5413 | 0.0 |
MP | Li3MnO3 | data_[Li36Mn12O36]
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 [P321]
_cell_length_a [9.6257]
_cell_length_b [9.6257]
_cell_length_c [9.7939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Li3MnO3]
_chemical_formula_sum '[Li36 Mn12 O36]'
_cell_volume [785.8747]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0832 0.8980 0.6729 1
Li Li1 6 0.0853 0.5189 0.1698 1
Li Li2 6 0.1027 0.2489 0.1704 1
Li Li3 6 0.1447 0.5713 0.6730 1
Li Li4 6 0.1951 0.4173 0.8269 1
Li Li5 6 0.2300 0.7501 0.3270 1
Mn Mn6 3 0.0000 0.3340 0.5000 1
Mn Mn7 3 0.0000 0.6655 0.0000 1
Mn Mn8 3 0.0000 0.6694 0.5000 1
Mn Mn9 2 0.3333 0.6667 0.9999 1
Mn Mn10 1 0.0000 0.0000 0.0000 1
O O11 6 0.0812 0.5284 0.3796 1
O O12 6 0.0817 0.8888 0.8802 1
O O13 6 0.1177 0.2522 0.3798 1
O O14 6 0.1408 0.5794 0.8799 1
O O15 6 0.1897 0.7782 0.6208 1
O O16 6 0.2199 0.7462 0.1198 1
] | 0.744 | 0.07 | 0.264 | 0.0706 |
MP | Ba2BiSbO6 | data_[Ba8Bi4Sb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6727]
_cell_length_b [8.6727]
_cell_length_c [8.6727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2BiSbO6]
_chemical_formula_sum '[Ba8 Bi4 Sb4 O24]'
_cell_volume [652.3293]
_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 0.2500 0.2500 0.2500 1
Bi Bi1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2329 1
] | 1.644 | 0.009 | 0.4128 | 0.014 |
MP | Co3B7ClO13 | data_[Co18B42Cl6O78]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.6245]
_cell_length_b [8.6245]
_cell_length_c [21.2276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Co3B7ClO13]
_chemical_formula_sum '[Co18 B42 Cl6 O78]'
_cell_volume [1367.3988]
_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
[
Co Co0 18 0.1851 0.8128 0.3422 1
B B1 18 0.1684 0.8309 0.0860 1
B B2 18 0.2046 0.1021 0.0310 1
B B3 6 0.0000 0.0000 0.3996 1
Cl Cl4 6 0.0000 0.0000 0.2321 1
O O5 18 0.0276 0.2904 0.0391 1
O O6 18 0.1056 0.3597 0.1476 1
O O7 18 0.1331 0.6898 0.7566 1
O O8 18 0.1601 0.1593 0.3967 1
O O9 6 0.0000 0.0000 0.0143 1
] | 2.268 | 0.069 | 0.4833 | 0.0698 |
MP | CsSmS2 | data_[Cs3Sm3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1996]
_cell_length_b [4.1996]
_cell_length_c [24.2524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CsSmS2]
_chemical_formula_sum '[Cs3 Sm3 S6]'
_cell_volume [370.4239]
_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
[
Cs Cs0 3 0.0000 0.0000 0.0000 1
Sm Sm1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2282 1
] | 2.14 | 0.0 | 0.4702 | 0.0 |
MP | Li5Bi2P5O18 | data_[Li10Bi4P10O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7903]
_cell_length_b [9.5331]
_cell_length_c [11.2393]
_cell_angle_alpha [97.3680]
_cell_angle_beta [91.3497]
_cell_angle_gamma [91.6829]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Bi2P5O18]
_chemical_formula_sum '[Li10 Bi4 P10 O36]'
_cell_volume [720.9559]
_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 0.0167 0.9567 0.1357 1
Li Li1 2 0.1305 0.2243 0.6632 1
Li Li2 2 0.1796 0.8896 0.6462 1
Li Li3 2 0.3379 0.3745 0.8526 1
Li Li4 2 0.4060 0.7253 0.4039 1
Bi Bi5 2 0.2226 0.3654 0.3927 1
Bi Bi6 2 0.3377 0.7637 0.9374 1
P P7 2 0.1477 0.5794 0.1653 1
P P8 2 0.1760 0.2671 0.0917 1
P P9 2 0.2191 0.0056 0.4036 1
P P10 2 0.2771 0.5790 0.6588 1
P P11 2 0.4859 0.0678 0.7836 1
O O12 2 0.0105 0.1588 0.0437 1
O O13 2 0.0322 0.3306 0.8280 1
O O14 2 0.0409 0.9742 0.3165 1
O O15 2 0.0654 0.4159 0.1162 1
O O16 2 0.1163 0.6928 0.6689 1
O O17 2 0.1883 0.4323 0.6027 1
O O18 2 0.2085 0.1536 0.4793 1
O O19 2 0.2492 0.5743 0.2890 1
O O20 2 0.2553 0.8868 0.4786 1
O O21 2 0.2706 0.2350 0.2097 1
O O22 2 0.3004 0.6080 0.0709 1
O O23 2 0.3101 0.9738 0.8133 1
O O24 2 0.3407 0.2789 0.0013 1
O O25 2 0.3515 0.9152 0.1160 1
O O26 2 0.3627 0.5637 0.7856 1
O O27 2 0.4166 0.0257 0.3284 1
O O28 2 0.4211 0.2045 0.7377 1
O O29 2 0.4369 0.6296 0.5738 1
] | 3.914 | 0.024 | 0.6124 | 0.0305 |
MP | Li2MnVP2(HO5)2 | data_[Li2Mn1V1P2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1621]
_cell_length_b [5.5038]
_cell_length_c [7.3341]
_cell_angle_alpha [107.6521]
_cell_angle_beta [106.6017]
_cell_angle_gamma [99.6331]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2MnVP2(HO5)2]
_chemical_formula_sum '[Li2 Mn1 V1 P2 H2 O10]'
_cell_volume [182.7754]
_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 0.2566 0.6118 0.1747 1
Mn Mn1 1 0.0000 0.0000 0.5000 1
V V2 1 0.0000 0.0000 0.0000 1
P P3 2 0.3277 0.6329 0.7660 1
H H4 2 0.3578 0.0746 0.3453 1
O O5 2 0.1183 0.6621 0.8843 1
O O6 2 0.1590 0.9587 0.2801 1
O O7 2 0.2896 0.7776 0.6161 1
O O8 2 0.3047 0.3334 0.6628 1
O O9 2 0.3671 0.2586 0.0724 1
] | 1.014 | 0.027 | 0.3174 | 0.0335 |
MP | HfTaNO3 | data_[Hf1Ta1N1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.5235]
_cell_length_b [3.5896]
_cell_length_c [5.2943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [HfTaNO3]
_chemical_formula_sum '[Hf1 Ta1 N1 O3]'
_cell_volume [66.9604]
_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
[
Hf Hf0 1 0.0000 0.0000 0.2381 1
Ta Ta1 1 0.5000 0.5000 0.7607 1
N N2 1 0.5000 0.0000 0.9291 1
O O3 1 0.0000 0.5000 0.0592 1
O O4 1 0.0000 0.5000 0.5746 1
O O5 1 0.5000 0.0000 0.4384 1
] | 1.899 | 0.167 | 0.4438 | 0.1366 |
MP | Ca2BiAsO6 | data_[Ca8Bi4As4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.0260]
_cell_length_b [12.1323]
_cell_length_c [5.6075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2BiAsO6]
_chemical_formula_sum '[Ca8 Bi4 As4 O24]'
_cell_volume [614.0502]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1991 0.1069 0.2380 1
Bi Bi1 4 0.0000 0.4108 0.2481 1
As As2 4 0.0000 0.1823 0.6953 1
O O3 8 0.1532 0.4972 0.9882 1
O O4 8 0.1566 0.2454 0.5820 1
O O5 4 0.0000 0.0530 0.5633 1
O O6 4 0.0000 0.1818 0.0028 1
] | 3.239 | 0.0 | 0.5665 | 0.0 |
MP | Na4PuH7O9 | data_[Na8Pu2H14O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pu 1.2800 1.7500 0.9675
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0454]
_cell_length_b [8.1682]
_cell_length_c [11.0331]
_cell_angle_alpha [104.4854]
_cell_angle_beta [101.5873]
_cell_angle_gamma [105.6089]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4PuH7O9]
_chemical_formula_sum '[Na8 Pu2 H14 O18]'
_cell_volume [486.5861]
_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 0.0571 0.3416 0.0773 1
Na Na1 2 0.2077 0.4643 0.4151 1
Na Na2 2 0.3847 0.1503 0.5774 1
Na Na3 2 0.4770 0.2811 0.9066 1
Pu Pu4 2 0.3652 0.5873 0.7513 1
H H5 2 0.0129 0.0444 0.6897 1
H H6 2 0.0828 0.3601 0.8498 1
H H7 2 0.1599 0.8212 0.3792 1
H H8 2 0.1773 0.9315 0.7310 1
H H9 2 0.2420 0.8876 0.2111 1
H H10 2 0.2925 0.9839 0.1051 1
H H11 2 0.4307 0.1767 0.3716 1
O O12 2 0.1234 0.3956 0.6124 1
O O13 2 0.1511 0.7221 0.7576 1
O O14 2 0.1858 0.0475 0.7171 1
O O15 2 0.2151 0.4688 0.9042 1
O O16 2 0.2378 0.8639 0.1140 1
O O17 2 0.2447 0.9263 0.3586 1
O O18 2 0.3943 0.2249 0.1064 1
O O19 2 0.4219 0.5510 0.2527 1
O O20 2 0.4937 0.3080 0.4048 1
] | 0.834 | 0.0 | 0.283 | 0.0 |
MP | H(WO3)2 | data_[H4W8O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.7345]
_cell_length_b [7.7345]
_cell_length_c [7.7345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [H(WO3)2]
_chemical_formula_sum '[H4 W8 O24]'
_cell_volume [462.6917]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0000 0.0000 0.5000 1
W W1 8 0.2500 0.2500 0.2500 1
O O2 24 0.0000 0.2500 0.2500 1
] | 0.299 | 0.348 | 0.1444 | 0.2316 |
MP | Ba3Sr2Ca4Mg3(SiO4)6 | data_[Ba3Sr2Ca4Mg3Si6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [5.5175]
_cell_length_b [5.5175]
_cell_length_c [20.8607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Ba3Sr2Ca4Mg3(SiO4)6]
_chemical_formula_sum '[Ba3 Sr2 Ca4 Mg3 Si6 O24]'
_cell_volume [549.9671]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.6667 0.3333 0.1651 1
Ba Ba1 1 0.6667 0.3333 0.5004 1
Ba Ba2 1 0.6667 0.3333 0.8346 1
Sr Sr3 1 0.0000 0.0000 0.2790 1
Sr Sr4 1 0.0000 0.0000 0.6151 1
Ca Ca5 1 0.0000 0.0000 0.9457 1
Ca Ca6 1 0.3333 0.6667 0.0543 1
Ca Ca7 1 0.3333 0.6667 0.3892 1
Ca Ca8 1 0.3333 0.6667 0.7236 1
Mg Mg9 1 0.6667 0.3333 0.3331 1
Mg Mg10 1 0.6667 0.3333 0.6683 1
Mg Mg11 1 0.6667 0.3333 0.9986 1
Si Si12 1 0.0000 0.0000 0.0877 1
Si Si13 1 0.0000 0.0000 0.4241 1
Si Si14 1 0.0000 0.0000 0.7602 1
Si Si15 1 0.3333 0.6667 0.2417 1
Si Si16 1 0.3333 0.6667 0.5764 1
Si Si17 1 0.3333 0.6667 0.9092 1
O O18 3 0.0165 0.4846 0.2733 1
O O19 3 0.0167 0.4857 0.6083 1
O O20 3 0.0219 0.4479 0.9404 1
O O21 3 0.3112 0.2201 0.0563 1
O O22 3 0.3124 0.2134 0.7280 1
O O23 3 0.3125 0.2152 0.3925 1
O O24 1 0.0000 0.0000 0.1651 1
O O25 1 0.0000 0.0000 0.5014 1
O O26 1 0.0000 0.0000 0.8375 1
O O27 1 0.3333 0.6667 0.1637 1
O O28 1 0.3333 0.6667 0.4985 1
O O29 1 0.3333 0.6667 0.8312 1
] | 4.894 | 0.014 | 0.6678 | 0.0199 |
MP | KPdN | data_[K4Pd4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6084]
_cell_length_b [3.7492]
_cell_length_c [6.4600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KPdN]
_chemical_formula_sum '[K4 Pd4 N4]'
_cell_volume [256.9369]
_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 0.1606 0.2500 0.4131 1
Pd Pd1 4 0.0541 0.2500 0.8870 1
N N2 4 0.0763 0.7500 0.8035 1
] | 0.256 | 0.226 | 0.1293 | 0.1705 |
MP | Na2Th(MoO4)3 | data_[Na8Th4Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Th 1.3000 1.8000 1.0800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.5392]
_cell_length_b [11.7297]
_cell_length_c [12.0144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2417]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Th(MoO4)3]
_chemical_formula_sum '[Na8 Th4 Mo12 O48]'
_cell_volume [1009.0709]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1650 0.3743 0.0782 1
Th Th1 4 0.0000 0.1227 0.2500 1
Mo Mo2 8 0.1674 0.1255 0.5865 1
Mo Mo3 4 0.0000 0.3737 0.7500 1
O O4 8 0.0086 0.0374 0.8805 1
O O5 8 0.0551 0.1996 0.4481 1
O O6 8 0.0981 0.2864 0.8745 1
O O7 8 0.1580 0.4599 0.4399 1
O O8 8 0.1937 0.4526 0.7208 1
O O9 8 0.2127 0.2847 0.2883 1
] | 3.521 | 0.015 | 0.5866 | 0.021 |
MP | MgF2 | data_[Mg4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.0123]
_cell_length_b [5.0123]
_cell_length_c [5.0123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [MgF2]
_chemical_formula_sum '[Mg4 F8]'
_cell_volume [125.9277]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
F F1 8 0.1601 0.6601 0.8399 1
] | 6.719 | 0.066 | 0.7478 | 0.0675 |
MP | TlMo2Cl7O2 | data_[Tl2Mo4Cl14O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.2346]
_cell_length_b [9.8446]
_cell_length_c [9.5999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [TlMo2Cl7O2]
_chemical_formula_sum '[Tl2 Mo4 Cl14 O4]'
_cell_volume [683.7167]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.5000 0.4726 1
Mo Mo1 4 0.0000 0.1793 0.8115 1
Cl Cl2 8 0.2326 0.2988 0.6919 1
Cl Cl3 4 0.2313 0.0000 0.8839 1
Cl Cl4 2 0.0000 0.0000 0.6005 1
O O5 4 0.0000 0.2548 0.9702 1
] | 2.418 | 0.047 | 0.4979 | 0.0518 |
MP | Li3Ni2(PO4)3 | data_[Li18Ni12P18O72]
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 [R-3]
_cell_length_a [8.4693]
_cell_length_b [8.4693]
_cell_length_c [22.6274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li3Ni2(PO4)3]
_chemical_formula_sum '[Li18 Ni12 P18 O72]'
_cell_volume [1405.6078]
_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
[
Li Li0 18 0.0169 0.3789 0.7166 1
Ni Ni1 6 0.0000 0.0000 0.1441 1
Ni Ni2 6 0.0000 0.0000 0.3472 1
P P3 18 0.0032 0.2942 0.2507 1
O O4 18 0.0026 0.2027 0.1922 1
O O5 18 0.0510 0.8339 0.0875 1
O O6 18 0.0921 0.5743 0.3651 1
O O7 18 0.0993 0.8677 0.3992 1
] | 0.106 | 0.062 | 0.0673 | 0.0643 |
MP | SOF2 | data_[S8O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2_1/c]
_cell_length_a [5.4377]
_cell_length_b [7.3016]
_cell_length_c [15.0192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2666]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SOF2]
_chemical_formula_sum '[S8 O8 F16]'
_cell_volume [591.5294]
_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
[
S S0 4 0.0473 0.6599 0.3638 1
S S1 4 0.4650 0.7218 0.1489 1
O O2 4 0.0272 0.0258 0.8324 1
O O3 4 0.4949 0.1982 0.2555 1
F F4 4 0.1355 0.1756 0.0588 1
F F5 4 0.2314 0.5901 0.1134 1
F F6 4 0.2978 0.6661 0.4362 1
F F7 4 0.3349 0.0890 0.3911 1
] | 5.289 | 0.0 | 0.6872 | 0.0 |
MP | KYS2 | data_[K3Y3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0526]
_cell_length_b [4.0526]
_cell_length_c [22.2203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KYS2]
_chemical_formula_sum '[K3 Y3 S6]'
_cell_volume [316.0512]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 -0.0000 -0.0000 0.5000 1
Y Y1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2662 1
] | 2.322 | 0.0 | 0.4886 | 0.0 |
MP | Bi6O5F8 | data_[Bi6O5F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.1260]
_cell_length_b [5.8376]
_cell_length_c [12.4664]
_cell_angle_alpha [87.9118]
_cell_angle_beta [87.6886]
_cell_angle_gamma [87.7490]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi6O5F8]
_chemical_formula_sum '[Bi6 O5 F8]'
_cell_volume [299.6050]
_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
[
Bi Bi0 1 0.2546 0.7665 0.0717 1
Bi Bi1 1 0.2634 0.7843 0.7569 1
Bi Bi2 1 0.2704 0.8144 0.4428 1
Bi Bi3 1 0.7065 0.2198 0.2428 1
Bi Bi4 1 0.7399 0.1989 0.9182 1
Bi Bi5 1 0.7710 0.2311 0.5951 1
O O6 1 0.2497 0.0039 0.9194 1
O O7 1 0.2837 0.0158 0.5976 1
O O8 1 0.7259 0.9684 0.0716 1
O O9 1 0.7657 0.9894 0.7619 1
O O10 1 0.8052 0.0570 0.4270 1
F F11 1 0.1806 0.3743 0.2046 1
F F12 1 0.2177 0.9364 0.2508 1
F F13 1 0.2526 0.5222 0.9259 1
F F14 1 0.3450 0.5200 0.6071 1
F F15 1 0.6040 0.5524 0.3157 1
F F16 1 0.7012 0.4706 0.0834 1
F F17 1 0.8244 0.4908 0.7577 1
F F18 1 0.8676 0.5836 0.4930 1
] | 2.78 | 0.072 | 0.5303 | 0.0722 |
MP | Pr(NO5)3 | data_[Pr2N6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0731]
_cell_length_b [8.8365]
_cell_length_c [11.7008]
_cell_angle_alpha [69.0021]
_cell_angle_beta [88.4917]
_cell_angle_gamma [68.7040]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pr(NO5)3]
_chemical_formula_sum '[Pr2 N6 O30]'
_cell_volume [631.5779]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.0043 0.1332 0.7116 1
N N1 2 0.0760 0.7605 0.8191 1
N N2 2 0.2640 0.6628 0.5192 1
N N3 2 0.2646 0.6580 0.1643 1
O O4 2 0.0673 0.8448 0.7009 1
O O5 2 0.0751 0.8502 0.8867 1
O O6 2 0.0800 0.6122 0.8620 1
O O7 2 0.1244 0.6124 0.2228 1
O O8 2 0.1289 0.6105 0.4928 1
O O9 2 0.2465 0.8206 0.4453 1
O O10 2 0.2584 0.8121 0.1574 1
O O11 2 0.2982 0.1636 0.4563 1
O O12 2 0.3004 0.1663 0.9418 1
O O13 2 0.3351 0.2386 0.0063 1
O O14 2 0.3481 0.2211 0.3533 1
O O15 2 0.3919 0.5690 0.1195 1
O O16 2 0.3999 0.5743 0.6046 1
O O17 2 0.4074 0.1513 0.7142 1
O O18 2 0.4332 0.9925 0.7468 1
] | 0.363 | 0.311 | 0.1653 | 0.2141 |
MP | Li2VCrP2(O4F)2 | data_[Li2V1Cr1P2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2254]
_cell_length_b [5.3720]
_cell_length_c [7.3472]
_cell_angle_alpha [106.9257]
_cell_angle_beta [108.4758]
_cell_angle_gamma [98.1132]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2VCrP2(O4F)2]
_chemical_formula_sum '[Li2 V1 Cr1 P2 O8 F2]'
_cell_volume [180.8432]
_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 0.2715 0.6168 0.1892 1
V V1 1 0.0000 0.0000 0.0000 1
Cr Cr2 1 0.0000 0.0000 0.5000 1
P P3 2 0.3209 0.6400 0.7603 1
O O4 2 0.1286 0.6652 0.8885 1
O O5 2 0.2506 0.7864 0.6080 1
O O6 2 0.3076 0.3396 0.6564 1
O O7 2 0.3690 0.2476 0.0866 1
F F8 2 0.1277 0.9290 0.2677 1
] | 2.094 | 0.002 | 0.4653 | 0.0042 |
MP | Li2MoO3 | data_[Li4Mo2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2524]
_cell_length_b [5.2596]
_cell_length_c [5.2617]
_cell_angle_alpha [70.4678]
_cell_angle_beta [60.4018]
_cell_angle_gamma [80.4467]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2MoO3]
_chemical_formula_sum '[Li4 Mo2 O6]'
_cell_volume [119.1159]
_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 0.1846 0.0087 0.1498 1
Li Li1 1 0.5000 0.0000 0.5000 1
Li Li2 1 0.5000 0.5000 0.0000 1
Mo Mo3 2 0.1596 0.5020 0.6607 1
O O4 2 0.1514 0.7271 0.9351 1
O O5 2 0.1605 0.2527 0.4222 1
O O6 2 0.4953 0.7344 0.2788 1
] | 1.364 | 0.0 | 0.3743 | 0.0 |
MP | Cs3GaSe3 | data_[Cs12Ga4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7098]
_cell_length_b [14.0749]
_cell_length_c [11.3978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.6845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3GaSe3]
_chemical_formula_sum '[Cs12 Ga4 Se12]'
_cell_volume [1120.5066]
_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 0.1302 0.6932 0.9149 1
Cs Cs1 4 0.3554 0.0785 0.6132 1
Cs Cs2 4 0.3768 0.1278 0.0141 1
Ga Ga3 4 0.0674 0.0570 0.1591 1
Se Se4 4 0.1111 0.5541 0.2406 1
Se Se5 4 0.1359 0.6040 0.6088 1
Se Se6 4 0.3461 0.1606 0.3045 1
] | 2.356 | 0.0 | 0.492 | 0.0 |
MP | KAuSe2 | data_[K2Au2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.9050]
_cell_length_b [7.9050]
_cell_length_c [3.7596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [KAuSe2]
_chemical_formula_sum '[K2 Au2 Se4]'
_cell_volume [234.9391]
_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 0.0000 1
Au Au1 2 0.0000 0.5000 0.0000 1
Se Se2 4 0.1501 0.3499 0.5000 1
] | 0.885 | 0.0 | 0.2932 | 0.0 |
MP | AlSn3Se2ClO8 | data_[Al2Sn6Se4Cl2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.1359]
_cell_length_b [8.9271]
_cell_length_c [10.6884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8976]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [AlSn3Se2ClO8]
_chemical_formula_sum '[Al2 Sn6 Se4 Cl2 O16]'
_cell_volume [672.6875]
_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 0.2748 0.7470 0.2492 1
Sn Sn1 2 0.0126 0.4650 0.4020 1
Sn Sn2 2 0.0752 0.0186 0.0032 1
Sn Sn3 2 0.1150 0.3549 0.7188 1
Se Se4 2 0.4161 0.2516 0.4954 1
Se Se5 2 0.4776 0.1962 0.9721 1
Cl Cl6 2 0.0689 0.7973 0.8174 1
O O7 2 0.0792 0.6582 0.3058 1
O O8 2 0.1313 0.8872 0.1658 1
O O9 2 0.2391 0.1837 0.5719 1
O O10 2 0.2681 0.2791 0.9025 1
O O11 2 0.3195 0.4145 0.4245 1
O O12 2 0.3857 0.0264 0.0132 1
O O13 2 0.4103 0.6396 0.1549 1
O O14 2 0.4276 0.8302 0.3784 1
] | 2.614 | 0.249 | 0.5159 | 0.1829 |
MP | Cs3ScF6 | data_[Cs12Sc4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.7758]
_cell_length_b [9.7758]
_cell_length_c [9.7758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs3ScF6]
_chemical_formula_sum '[Cs12 Sc4 F24]'
_cell_volume [934.2361]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Cs Cs1 4 0.0000 0.0000 0.5000 1
Sc Sc2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2090 1
] | 6.347 | 0.013 | 0.7333 | 0.0188 |
MP | Li2Cr4Si4O13 | data_[Li4Cr8Si8O26]
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
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 [6.9399]
_cell_length_b [7.8732]
_cell_length_c [10.3415]
_cell_angle_alpha [71.9253]
_cell_angle_beta [88.2810]
_cell_angle_gamma [80.2003]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Cr4Si4O13]
_chemical_formula_sum '[Li4 Cr8 Si8 O26]'
_cell_volume [529.1713]
_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 0.2212 0.5980 0.8886 1
Li Li1 2 0.2475 0.5900 0.4122 1
Cr Cr2 2 0.0687 0.2151 0.3764 1
Cr Cr3 2 0.0824 0.1866 0.9974 1
Cr Cr4 2 0.4283 0.7886 0.6202 1
Cr Cr5 2 0.4334 0.8115 0.9929 1
Si Si6 2 0.0722 0.0841 0.7188 1
Si Si7 2 0.2768 0.4253 0.1670 1
Si Si8 2 0.2806 0.3920 0.7024 1
Si Si9 2 0.3766 0.9085 0.2770 1
O O10 2 0.0967 0.3183 0.1456 1
O O11 2 0.1144 0.0025 0.8823 1
O O12 2 0.1367 0.2834 0.6443 1
O O13 2 0.1444 0.9460 0.6304 1
O O14 2 0.1616 0.8502 0.3099 1
O O15 2 0.2305 0.6385 0.0738 1
O O16 2 0.2372 0.6053 0.6094 1
O O17 2 0.2580 0.3566 0.8644 1
O O18 2 0.2734 0.3911 0.3365 1
O O19 2 0.3995 0.0282 0.3745 1
O O20 2 0.4019 0.9895 0.1141 1
O O21 2 0.4995 0.3028 0.6631 1
O O22 2 0.5000 0.3323 0.1413 1
] | 1.471 | 0.054 | 0.3896 | 0.0577 |
MP | TlSnI3 | data_[Tl4Sn4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6484]
_cell_length_b [15.2007]
_cell_length_c [11.9204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TlSnI3]
_chemical_formula_sum '[Tl4 Sn4 I12]'
_cell_volume [842.2856]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.2460 0.2500 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
I I2 8 0.0000 0.3604 0.5560 1
I I3 4 0.0000 0.0789 0.7500 1
] | 1.862 | 0.0 | 0.4395 | 0.0 |
MP | Li4Co3O7 | data_[Li8Co6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0563]
_cell_length_b [5.8807]
_cell_length_c [8.7063]
_cell_angle_alpha [91.0476]
_cell_angle_beta [95.0861]
_cell_angle_gamma [107.2465]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Co3O7]
_chemical_formula_sum '[Li8 Co6 O14]'
_cell_volume [245.9971]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0043 0.5073 0.9977 1
Li Li1 1 0.1431 0.7867 0.2854 1
Li Li2 1 0.2884 0.0683 0.5792 1
Li Li3 1 0.4251 0.3557 0.8553 1
Li Li4 1 0.4283 0.8577 0.8574 1
Li Li5 1 0.5748 0.6463 0.1338 1
Li Li6 1 0.7097 0.9269 0.4288 1
Li Li7 1 0.8550 0.2087 0.7195 1
Co Co8 1 0.1425 0.2852 0.2851 1
Co Co9 1 0.2877 0.5759 0.5771 1
Co Co10 1 0.5679 0.1368 0.1367 1
Co Co11 1 0.7119 0.4244 0.4286 1
Co Co12 1 0.8663 0.7193 0.7169 1
Co Co13 1 0.9983 0.9971 0.9955 1
O O14 1 0.0063 0.7328 0.5156 1
O O15 1 0.0149 0.2759 0.4988 1
O O16 1 0.1196 0.0245 0.7976 1
O O17 1 0.1407 0.5415 0.7641 1
O O18 1 0.2711 0.8456 0.0709 1
O O19 1 0.2728 0.3005 0.0712 1
O O20 1 0.4142 0.5898 0.3704 1
O O21 1 0.4366 0.1179 0.3529 1
O O22 1 0.5562 0.8576 0.6370 1
O O23 1 0.5589 0.4108 0.6358 1
O O24 1 0.7409 0.1681 0.9423 1
O O25 1 0.7492 0.7049 0.9212 1
O O26 1 0.8473 0.4555 0.2212 1
O O27 1 0.8679 0.9783 0.2041 1
] | 0.512 | 0.066 | 0.2083 | 0.0675 |
MP | Li2HN | data_[Li6H3N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.6031]
_cell_length_b [3.6031]
_cell_length_c [9.0970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li2HN]
_chemical_formula_sum '[Li6 H3 N3]'
_cell_volume [102.2782]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.2822 1
Li Li1 3 0.0000 0.0000 0.7472 1
H H2 3 0.0000 0.0000 0.0885 1
N N3 3 0.0000 0.0000 0.9750 1
] | 2.565 | 0.086 | 0.5115 | 0.0827 |
MP | Ca7NbSi4O17F | data_[Ca14Nb2Si8O34F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.4525]
_cell_length_b [10.5576]
_cell_length_c [10.9693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Ca7NbSi4O17F]
_chemical_formula_sum '[Ca14 Nb2 Si8 O34 F2]'
_cell_volume [813.7122]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0396 0.1536 0.0602 1
Ca Ca1 2 0.1715 0.3732 0.8284 1
Ca Ca2 2 0.3499 0.1326 0.6587 1
Ca Ca3 2 0.4808 0.3505 0.4315 1
Ca Ca4 2 0.5508 0.1633 0.0730 1
Ca Ca5 2 0.6841 0.3809 0.8076 1
Ca Ca6 2 0.9743 0.3347 0.4200 1
Nb Nb7 2 0.8608 0.1406 0.6822 1
Si Si8 2 0.2406 0.0546 0.3762 1
Si Si9 2 0.3520 0.4441 0.1166 1
Si Si10 2 0.6610 0.0694 0.3620 1
Si Si11 2 0.7893 0.4402 0.1069 1
O O12 2 0.0437 0.2324 0.6295 1
O O13 2 0.0733 0.0083 0.2443 1
O O14 2 0.2293 0.2030 0.4116 1
O O15 2 0.2303 0.4686 0.4950 1
O O16 2 0.2688 0.0292 0.0074 1
O O17 2 0.2989 0.2952 0.0833 1
O O18 2 0.3683 0.4948 0.2603 1
O O19 2 0.4335 0.0273 0.3346 1
O O20 2 0.5740 0.4706 0.1167 1
O O21 2 0.6266 0.2351 0.6234 1
O O22 2 0.6764 0.2210 0.3455 1
O O23 2 0.6893 0.0007 0.7355 1
O O24 2 0.7818 0.4787 0.4783 1
O O25 2 0.7852 0.0125 0.5048 1
O O26 2 0.8093 0.2894 0.0828 1
O O27 2 0.9240 0.4920 0.2471 1
O O28 2 0.9347 0.2218 0.8457 1
F F29 2 0.4503 0.2483 0.8505 1
] | 3.551 | 0.0 | 0.5887 | 0.0 |
MP | Li3Ti2(PO4)3 | data_[Li12Ti8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.4888]
_cell_length_b [8.9083]
_cell_length_c [12.4212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li3Ti2(PO4)3]
_chemical_formula_sum '[Li12 Ti8 P12 O48]'
_cell_volume [937.4130]
_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 0.2885 0.1947 0.9517 1
Li Li1 2 0.0000 0.0000 0.0000 1
Li Li2 2 0.0000 0.0943 0.2500 1
Li Li3 2 0.5000 0.4034 0.2500 1
Li Li4 2 0.5000 0.5000 0.0000 1
Ti Ti5 4 0.2102 0.4989 0.3540 1
Ti Ti6 4 0.2865 0.0051 0.6416 1
P P7 4 0.1559 0.3537 0.1025 1
P P8 4 0.3502 0.1484 0.3971 1
P P9 2 0.0000 0.1997 0.7500 1
P P10 2 0.5000 0.2960 0.7500 1
O O11 4 0.0130 0.4145 0.3991 1
O O12 4 0.0637 0.0907 0.6633 1
O O13 4 0.1298 0.2936 0.8092 1
O O14 4 0.1423 0.1787 0.0880 1
O O15 4 0.2483 0.4001 0.2082 1
O O16 4 0.2501 0.0659 0.4801 1
O O17 4 0.2541 0.4071 0.0078 1
O O18 4 0.2760 0.0974 0.2860 1
O O19 4 0.3496 0.3215 0.4107 1
O O20 4 0.3785 0.1969 0.6873 1
O O21 4 0.4302 0.4018 0.8354 1
O O22 4 0.4726 0.1043 0.0884 1
] | 0.016 | 0.094 | 0.0153 | 0.0886 |
MP | FeN3Cl5 | data_[Fe4N12Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7537]
_cell_length_b [8.7282]
_cell_length_c [14.7855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [FeN3Cl5]
_chemical_formula_sum '[Fe4 N12 Cl20]'
_cell_volume [1129.6604]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1893 0.7500 0.3884 1
N N1 8 0.2001 0.6181 0.6937 1
N N2 4 0.0408 0.2500 0.1385 1
Cl Cl3 8 0.2109 0.0340 0.9172 1
Cl Cl4 4 0.0031 0.7500 0.4803 1
Cl Cl5 4 0.1877 0.7500 0.2445 1
Cl Cl6 4 0.1969 0.2500 0.1719 1
] | 0.608 | 1.181 | 0.2327 | 0.499 |
MP | Na2Mn2Cd(PO4)3 | data_[Na8Mn8Cd4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.3161]
_cell_length_b [12.7412]
_cell_length_c [6.8044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Mn2Cd(PO4)3]
_chemical_formula_sum '[Na8 Mn8 Cd4 P12 O48]'
_cell_volume [963.3837]
_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 0.0186 0.2500 1
Na Na1 4 0.0000 0.5000 0.0000 1
Mn Mn2 8 0.2240 0.1595 0.6369 1
Cd Cd3 4 0.0000 0.2673 0.7500 1
P P4 8 0.2360 0.1078 0.1256 1
P P5 4 0.0000 0.2824 0.2500 1
O O6 8 0.0455 0.2101 0.4555 1
O O7 8 0.0967 0.3594 0.2460 1
O O8 8 0.1300 0.4067 0.8224 1
O O9 8 0.1667 0.1612 0.8991 1
O O10 8 0.1721 0.0006 0.1159 1
O O11 8 0.2249 0.1774 0.3067 1
] | 0.081 | 0.0 | 0.0548 | 0.0 |
MP | CoH8(BrO2)2 | data_[Co2H16Br4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1224]
_cell_length_b [7.5958]
_cell_length_c [8.6524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH8(BrO2)2]
_chemical_formula_sum '[Co2 H16 Br4 O8]'
_cell_volume [377.4376]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0960 0.0686 0.7149 1
H H2 4 0.1093 0.0710 0.3328 1
H H3 4 0.3688 0.7017 0.4966 1
H H4 4 0.3835 0.6823 0.6795 1
Br Br5 4 0.3013 0.2301 0.5758 1
O O6 4 0.0084 0.5020 0.7414 1
O O7 4 0.2715 0.6838 0.5654 1
] | 2.199 | 0.048 | 0.4763 | 0.0526 |
MP | Ti(FeO2)3 | data_[Ti4Fe12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0401]
_cell_length_b [6.0641]
_cell_length_c [14.7731]
_cell_angle_alpha [89.1213]
_cell_angle_beta [89.1956]
_cell_angle_gamma [60.2222]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti(FeO2)3]
_chemical_formula_sum '[Ti4 Fe12 O24]'
_cell_volume [469.5846]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.0060 0.9957 0.5055 1
Ti Ti1 1 0.1502 0.1624 0.8254 1
Ti Ti2 1 0.5079 0.5040 0.5055 1
Ti Ti3 1 0.5169 0.0149 0.9853 1
Fe Fe4 1 0.1541 0.6559 0.3391 1
Fe Fe5 1 0.1728 0.6596 0.9533 1
Fe Fe6 1 0.1772 0.6584 0.7108 1
Fe Fe7 1 0.3320 0.3338 0.1661 1
Fe Fe8 1 0.3336 0.8306 0.1654 1
Fe Fe9 1 0.4893 0.9931 0.6280 1
Fe Fe10 1 0.5021 0.0115 0.3775 1
Fe Fe11 1 0.6605 0.6623 0.8300 1
Fe Fe12 1 0.8261 0.3384 0.6682 1
Fe Fe13 1 0.8315 0.3222 0.2975 1
Fe Fe14 1 0.8316 0.8328 0.1673 1
Fe Fe15 1 0.8356 0.3433 0.0386 1
O O16 1 0.0126 0.4963 0.2538 1
O O17 1 0.0167 0.0162 0.7577 1
O O18 1 0.0195 0.9775 0.2520 1
O O19 1 0.1502 0.1417 0.5788 1
O O20 1 0.1807 0.6577 0.0956 1
O O21 1 0.1822 0.6780 0.5670 1
O O22 1 0.1884 0.1573 0.0879 1
O O23 1 0.3234 0.8237 0.4210 1
O O24 1 0.3336 0.3009 0.9194 1
O O25 1 0.3431 0.8630 0.9140 1
O O26 1 0.3539 0.3532 0.4151 1
O O27 1 0.4795 0.5083 0.2485 1
O O28 1 0.4804 0.9987 0.7541 1
O O29 1 0.4880 0.0086 0.2450 1
O O30 1 0.5263 0.5131 0.7502 1
O O31 1 0.6408 0.6639 0.5752 1
O O32 1 0.6455 0.6892 0.0831 1
O O33 1 0.6492 0.1663 0.0803 1
O O34 1 0.6679 0.1678 0.5729 1
O O35 1 0.8012 0.8309 0.9184 1
O O36 1 0.8215 0.3191 0.4255 1
O O37 1 0.8484 0.8555 0.4149 1
O O38 1 0.8572 0.3412 0.9130 1
O O39 1 0.9958 0.4863 0.7597 1
] | 0.7 | 0.121 | 0.2543 | 0.1073 |
MP | SiO2 | data_[Si32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2767]
_cell_length_b [21.0230]
_cell_length_c [10.0775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9917]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si32 O64]'
_cell_volume [1950.7263]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0007 0.3281 0.6549 1
Si Si1 8 0.1046 0.5765 0.8882 1
Si Si2 8 0.1279 0.1587 0.0145 1
Si Si3 8 0.2439 0.7670 0.7800 1
O O4 8 0.0463 0.3893 0.7486 1
O O5 8 0.1154 0.2700 0.6884 1
O O6 8 0.1583 0.2184 0.1199 1
O O7 8 0.1589 0.3024 0.3214 1
O O8 8 0.1776 0.1782 0.8696 1
O O9 8 0.2276 0.0976 0.0684 1
O O10 4 0.0000 0.1305 0.5000 1
O O11 4 0.0000 0.3495 0.5000 1
O O12 4 0.0000 0.4029 0.0000 1
O O13 4 0.0972 0.5000 0.8671 1
] | 0.922 | 0.347 | 0.3003 | 0.2311 |
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