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 | LaHoSi2O7 | data_[La4Ho4Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ho 1.2300 1.7500 1.0410
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4429]
_cell_length_b [8.6529]
_cell_length_c [14.0265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaHoSi2O7]
_chemical_formula_sum '[La4 Ho4 Si8 O28]'
_cell_volume [611.1508]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.4841 0.6947 0.7286 1
Ho Ho1 4 0.1825 0.6077 0.4098 1
Si Si2 4 0.0459 0.5018 0.8180 1
Si Si3 4 0.2513 0.2448 0.9788 1
O O4 4 0.0237 0.1812 0.6683 1
O O5 4 0.0292 0.6564 0.5401 1
O O6 4 0.2076 0.0812 0.4293 1
O O7 4 0.2079 0.0194 0.2403 1
O O8 4 0.2454 0.5773 0.2441 1
O O9 4 0.4136 0.1308 0.9257 1
O O10 4 0.4636 0.2481 0.5972 1
] | 4.962 | 0.0 | 0.6712 | 0.0 |
MP | CuPO4 | data_[Cu2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.4210]
_cell_length_b [5.4210]
_cell_length_c [5.2501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [CuPO4]
_chemical_formula_sum '[Cu2 P2 O8]'
_cell_volume [154.2860]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1
P P1 2 0.0000 0.5000 0.2500 1
O O2 8 0.1402 0.6954 0.0887 1
] | 0.126 | 0.049 | 0.0767 | 0.0535 |
MP | GdI3O11 | data_[Gd2I6O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0769]
_cell_length_b [7.5781]
_cell_length_c [10.7561]
_cell_angle_alpha [94.6342]
_cell_angle_beta [105.4823]
_cell_angle_gamma [110.3905]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GdI3O11]
_chemical_formula_sum '[Gd2 I6 O22]'
_cell_volume [511.3466]
_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 0.1035 0.9223 0.2894 1
I I1 2 0.2671 0.2308 0.0453 1
I I2 2 0.2781 0.8602 0.6619 1
I I3 2 0.3171 0.3588 0.5737 1
O O4 2 0.0701 0.1252 0.1298 1
O O5 2 0.0980 0.2969 0.9114 1
O O6 2 0.0994 0.3480 0.6387 1
O O7 2 0.1423 0.2232 0.4073 1
O O8 2 0.2240 0.6519 0.2758 1
O O9 2 0.2359 0.0574 0.7476 1
O O10 2 0.2463 0.7236 0.8877 1
O O11 2 0.2937 0.9651 0.5151 1
O O12 2 0.3766 0.6015 0.5357 1
O O13 2 0.4341 0.0486 0.2483 1
O O14 2 0.4356 0.4606 0.1524 1
] | 0.322 | 0.286 | 0.1521 | 0.2019 |
MP | H5C2S2N3 | data_[H20C8S8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.3143]
_cell_length_b [10.7404]
_cell_length_c [12.7223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H5C2S2N3]
_chemical_formula_sum '[H20 C8 S8 N12]'
_cell_volume [587.2500]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.1259 0.0070 0.3059 1
H H1 2 0.2066 0.0063 0.8257 1
H H2 2 0.2562 0.3054 0.0214 1
H H3 2 0.2922 0.1877 0.1147 1
H H4 2 0.3335 0.6893 0.7571 1
H H5 2 0.3394 0.2104 0.6042 1
H H6 2 0.3512 0.3903 0.5020 1
H H7 2 0.4046 0.0124 0.4514 1
H H8 2 0.4334 0.7016 0.2711 1
H H9 2 0.4525 0.9899 0.9460 1
C C10 2 0.0765 0.8883 0.1801 1
C C11 2 0.1043 0.8263 0.6730 1
C C12 2 0.4004 0.8619 0.3542 1
C C13 2 0.4335 0.8410 0.8481 1
S S14 2 0.0035 0.4765 0.3403 1
S S15 2 0.0053 0.2099 0.4141 1
S S16 2 0.1232 0.5079 0.8831 1
S S17 2 0.1432 0.7492 0.1258 1
N N18 2 0.1869 0.9187 0.2838 1
N N19 2 0.3022 0.7840 0.7585 1
N N20 2 0.3608 0.9561 0.8752 1
N N21 2 0.3635 0.2731 0.0913 1
N N22 2 0.4900 0.2486 0.6611 1
N N23 2 0.4966 0.9270 0.4397 1
] | 2.18 | 0.065 | 0.4744 | 0.0667 |
MP | B36O5 | data_[B72O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4105]
_cell_length_b [7.4104]
_cell_length_c [11.5930]
_cell_angle_alpha [87.3402]
_cell_angle_beta [73.4690]
_cell_angle_gamma [87.9491]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [B36O5]
_chemical_formula_sum '[B72 O10]'
_cell_volume [609.4825]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 2 0.0085 0.8355 0.3318 1
B B1 2 0.0329 0.0586 0.8020 1
B B2 2 0.0412 0.7015 0.0410 1
B B3 2 0.0476 0.9985 0.5579 1
B B4 2 0.0539 0.6671 0.8892 1
B B5 2 0.0728 0.0715 0.2859 1
B B6 2 0.1067 0.8305 0.7797 1
B B7 2 0.1117 0.4985 0.1108 1
B B8 2 0.1118 0.4350 0.3724 1
B B9 2 0.1215 0.7970 0.6273 1
B B10 2 0.1283 0.4388 0.8657 1
B B11 2 0.1672 0.6647 0.3312 1
B B12 2 0.1676 0.3325 0.9997 1
B B13 2 0.2041 0.2006 0.7082 1
B B14 2 0.2050 0.5577 0.4666 1
B B15 2 0.2155 0.1653 0.5562 1
B B16 2 0.2208 0.4964 0.2201 1
B B17 2 0.2220 0.5617 0.9590 1
B B18 2 0.2748 0.9979 0.7792 1
B B19 2 0.2765 0.3249 0.4429 1
B B20 2 0.2790 0.9405 0.0411 1
B B21 2 0.2859 0.2839 0.2859 1
B B22 2 0.2921 0.9372 0.5334 1
B B23 2 0.3306 0.8325 0.6686 1
B B24 2 0.3329 0.1679 0.9985 1
B B25 2 0.3602 0.0694 0.1408 1
B B26 2 0.3747 0.6982 0.3736 1
B B27 2 0.3860 0.0614 0.6261 1
B B28 2 0.3878 0.6640 0.2207 1
B B29 2 0.3917 0.9997 0.8857 1
B B30 2 0.4426 0.8345 0.1143 1
B B31 2 0.4446 0.4942 0.4446 1
B B32 2 0.4452 0.4423 0.7081 1
B B33 2 0.4598 0.4335 0.1981 1
B B34 2 0.4610 0.7996 0.9589 1
B B35 2 0.4983 0.3254 0.3326 1
O O36 2 0.0824 0.8795 0.0796 1
O O37 2 0.0865 0.6196 0.5852 1
O O38 2 0.2470 0.3795 0.7472 1
O O39 2 0.4146 0.8769 0.4142 1
O O40 2 0.4191 0.6225 0.9202 1
] | 2.56 | 0.016 | 0.511 | 0.0221 |
MP | PPdS | data_[P8Pd8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [14.8799]
_cell_length_b [5.7092]
_cell_length_c [5.7382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [PPdS]
_chemical_formula_sum '[P8 Pd8 S8]'
_cell_volume [487.4699]
_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
[
P P0 8 0.0743 0.3687 0.7805 1
Pd Pd1 8 0.1019 0.2507 0.1597 1
S S2 8 0.1405 0.1375 0.5462 1
] | 1.014 | 0.0 | 0.3174 | 0.0 |
MP | Ge2N2O | data_[Ge8N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.4288]
_cell_length_b [5.8348]
_cell_length_c [5.1766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ge2N2O]
_chemical_formula_sum '[Ge8 N8 O4]'
_cell_volume [284.7909]
_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
[
Ge Ge0 8 0.1752 0.1543 0.1176 1
N N1 8 0.2090 0.1277 0.7689 1
O O2 4 0.0000 0.2413 0.1991 1
] | 2.617 | 0.002 | 0.5161 | 0.0042 |
MP | LiAlH8C16(O2F9)4 | data_[Li2Al2H16C32O16F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [13.4998]
_cell_length_b [13.4998]
_cell_length_c [9.3822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [LiAlH8C16(O2F9)4]
_chemical_formula_sum '[Li2 Al2 H16 C32 O16 F72]'
_cell_volume [1709.8405]
_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 0.5000 0.7500 1
Al Al1 2 0.0000 0.0000 0.0000 1
H H2 8 0.0124 0.6543 0.5961 1
H H3 8 0.0988 0.3764 0.5901 1
C C4 8 0.0196 0.8333 0.2977 1
C C5 8 0.0420 0.2655 0.0800 1
C C6 8 0.0629 0.1723 0.1782 1
C C7 8 0.1675 0.1868 0.2530 1
O O8 8 0.0376 0.3857 0.6430 1
O O9 8 0.0660 0.0875 0.1011 1
F F10 8 0.0104 0.1078 0.4059 1
F F11 8 0.0424 0.7429 0.3546 1
F F12 8 0.0556 0.7310 0.0420 1
F F13 8 0.0635 0.3531 0.1448 1
F F14 8 0.0954 0.2605 0.9584 1
F F15 8 0.0998 0.7996 0.6927 1
F F16 8 0.1041 0.8721 0.2437 1
F F17 8 0.1645 0.2537 0.3615 1
F F18 8 0.2186 0.7634 0.8421 1
] | 5.817 | 0.189 | 0.7112 | 0.1497 |
MP | KDy(MoO4)2 | data_[K4Dy4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Dy 1.2200 1.7500 1.1310
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 [10.7821]
_cell_length_b [10.4339]
_cell_length_c [7.7797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.2021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KDy(MoO4)2]
_chemical_formula_sum '[K4 Dy4 Mo8 O32]'
_cell_volume [658.5043]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2001 0.7500 1
Dy Dy1 4 0.0000 0.2290 0.2500 1
Mo Mo2 8 0.1965 0.4989 0.7389 1
O O3 8 0.0236 0.3906 0.4701 1
O O4 8 0.1260 0.0803 0.1906 1
O O5 8 0.1908 0.4226 0.9395 1
O O6 8 0.2249 0.1582 0.6240 1
] | 3.21 | 0.015 | 0.5644 | 0.021 |
MP | K6Co2O5 | data_[K12Co4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.6602]
_cell_length_b [6.6602]
_cell_length_c [11.9594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [K6Co2O5]
_chemical_formula_sum '[K12 Co4 O10]'
_cell_volume [530.5003]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.2806 1
K K1 4 0.0000 0.5000 0.2500 1
K K2 4 0.1800 0.1800 0.0000 1
Co Co3 4 0.2061 0.2061 0.5000 1
O O4 8 0.2118 0.7882 0.1384 1
O O5 2 0.0000 0.0000 0.5000 1
] | 0.697 | 0.0 | 0.2536 | 0.0 |
MP | Li2Co2SiO6 | data_[Li8Co8Si4O24]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [8.5487]
_cell_length_b [5.0748]
_cell_length_c [9.9689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li2Co2SiO6]
_chemical_formula_sum '[Li8 Co8 Si4 O24]'
_cell_volume [432.4764]
_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 0.2500 0.1280 0.2500 1
Co Co1 8 0.1640 0.0000 0.5000 1
Si Si2 4 0.0000 0.0000 0.0000 1
O O3 16 0.1567 0.3622 0.3939 1
O O4 8 0.0000 0.1994 0.5920 1
] | 0.726 | 0.143 | 0.2601 | 0.1217 |
MP | SiTc2Ge | data_[Si2Tc4Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Tc 1.9000 1.3500 0.7417
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.3890]
_cell_length_b [10.3528]
_cell_length_c [14.6388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [SiTc2Ge]
_chemical_formula_sum '[Si2 Tc4 Ge2]'
_cell_volume [1422.9192]
_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
[
Tc Tc0 4 0.2448 0.0000 0.0000 1
Si Si1 2 0.0000 0.0000 0.0000 1
Ge Ge2 2 0.0000 0.5000 0.5000 1
] | 0.117 | 3.036 | 0.0725 | 0.7948 |
MP | Na10SrSn12 | data_[Na20Sr2Sn24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [11.3562]
_cell_length_b [11.3562]
_cell_length_c [11.3562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Na10SrSn12]
_chemical_formula_sum '[Na20 Sr2 Sn24]'
_cell_volume [1464.5328]
_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 12 0.0000 0.2500 0.5000 1
Na Na1 8 0.1940 0.1940 0.1940 1
Sr Sr2 2 0.0000 0.0000 0.0000 1
Sn Sn3 24 0.0917 0.0917 0.7198 1
] | 0.67 | 0.0 | 0.2474 | 0.0 |
MP | BiTeRh | data_[Bi4Te4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.6042]
_cell_length_b [6.6042]
_cell_length_c [6.6042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [BiTeRh]
_chemical_formula_sum '[Bi4 Te4 Rh4]'
_cell_volume [288.0511]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.1302 0.8698 0.3698 1
Te Te1 4 0.1275 0.6275 0.8725 1
Rh Rh2 4 0.0059 0.4941 0.5059 1
] | 0.162 | 0.0 | 0.0926 | 0.0 |
MP | Li3Mn3(BO3)4 | data_[Li6Mn6B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.3465]
_cell_length_b [9.0777]
_cell_length_c [10.7998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1617]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li3Mn3(BO3)4]
_chemical_formula_sum '[Li6 Mn6 B8 O24]'
_cell_volume [466.3586]
_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 0.4450 0.0938 0.1288 1
Li Li1 2 0.5146 0.2351 0.6617 1
Li Li2 2 0.5395 0.4286 0.8758 1
Mn Mn3 2 0.0140 0.0522 0.3773 1
Mn Mn4 2 0.9436 0.2434 0.1175 1
Mn Mn5 2 0.9878 0.4221 0.6248 1
B B6 2 0.0193 0.4130 0.3559 1
B B7 2 0.4465 0.4263 0.1202 1
B B8 2 0.5605 0.0667 0.8933 1
B B9 2 0.9614 0.0962 0.6269 1
O O10 2 0.0630 0.2725 0.3155 1
O O11 2 0.1228 0.4643 0.8186 1
O O12 2 0.1665 0.0851 0.5807 1
O O13 2 0.3031 0.3013 0.1163 1
O O14 2 0.3327 0.0687 0.9179 1
O O15 2 0.3850 0.4352 0.6559 1
O O16 2 0.6273 0.0572 0.3405 1
O O17 2 0.6743 0.4211 0.0875 1
O O18 2 0.7295 0.1931 0.9202 1
O O19 2 0.8407 0.2216 0.6374 1
O O20 2 0.8664 0.4280 0.4289 1
O O21 2 0.8773 0.0362 0.1692 1
] | 0.784 | 0.095 | 0.2726 | 0.0893 |
MP | LaTiNO2 | data_[La4Ti4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5931]
_cell_length_b [5.5937]
_cell_length_c [8.0048]
_cell_angle_alpha [90.0358]
_cell_angle_beta [90.0411]
_cell_angle_gamma [90.3871]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaTiNO2]
_chemical_formula_sum '[La4 Ti4 N4 O8]'
_cell_volume [250.4330]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0017 0.4933 0.7672 1
La La1 1 0.0046 0.4963 0.2415 1
La La2 1 0.5008 0.9994 0.2364 1
La La3 1 0.5010 0.9957 0.7646 1
Ti Ti4 1 0.0026 0.9989 0.5000 1
Ti Ti5 1 0.5004 0.4963 0.5132 1
Ti Ti6 1 0.5120 0.4998 0.0004 1
Ti Ti7 1 0.9978 0.9858 0.0032 1
N N8 1 0.2949 0.8066 0.9987 1
N N9 1 0.4946 0.4976 0.7442 1
N N10 1 0.6977 0.2027 0.9978 1
N N11 1 0.7968 0.7057 0.0029 1
O O12 1 0.0063 0.0101 0.7429 1
O O13 1 0.0066 0.0092 0.2538 1
O O14 1 0.1881 0.3095 0.0027 1
O O15 1 0.1971 0.7038 0.4957 1
O O16 1 0.2984 0.1974 0.4951 1
O O17 1 0.4884 0.4930 0.2515 1
O O18 1 0.7068 0.8002 0.4929 1
O O19 1 0.8036 0.2985 0.4952 1
] | 0.556 | 0.07 | 0.2197 | 0.0706 |
MP | Rb3Ce(PSe4)2 | data_[Rb12Ce4P8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6882]
_cell_length_b [18.3976]
_cell_length_c [10.2444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3Ce(PSe4)2]
_chemical_formula_sum '[Rb12 Ce4 P8 Se32]'
_cell_volume [1825.7558]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0978 0.2106 0.6408 1
Rb Rb1 4 0.2371 0.0353 0.0169 1
Rb Rb2 4 0.3901 0.7059 0.3672 1
Ce Ce3 4 0.2734 0.5132 0.9739 1
P P4 4 0.0272 0.5975 0.2217 1
P P5 4 0.4981 0.1028 0.7393 1
Se Se6 4 0.0400 0.0218 0.6750 1
Se Se7 4 0.0733 0.6247 0.4262 1
Se Se8 4 0.1739 0.6539 0.0899 1
Se Se9 4 0.1897 0.1276 0.3357 1
Se Se10 4 0.2754 0.6123 0.7312 1
Se Se11 4 0.3836 0.1824 0.8552 1
Se Se12 4 0.4440 0.5154 0.2502 1
Se Se13 4 0.4681 0.1191 0.5228 1
] | 0.214 | 0.0 | 0.1137 | 0.0 |
MP | NaNdC4O11 | data_[Na4Nd4C16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [12.8592]
_cell_length_b [7.5210]
_cell_length_c [10.1763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4895]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NaNdC4O11]
_chemical_formula_sum '[Na4 Nd4 C16 O44]'
_cell_volume [957.0391]
_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 0.2953 0.2769 0.3875 1
Nd Nd1 4 0.2499 0.2276 0.7597 1
C C2 4 0.2675 0.1609 0.0846 1
C C3 4 0.2734 0.3683 0.0750 1
C C4 4 0.4848 0.2080 0.6713 1
C C5 2 0.0000 0.1243 0.7500 1
C C6 2 0.0000 0.3311 0.7500 1
O O7 4 0.0198 0.2574 0.4289 1
O O8 4 0.0827 0.0492 0.7286 1
O O9 4 0.0860 0.4066 0.7410 1
O O10 4 0.1168 0.2473 0.4779 1
O O11 4 0.2477 0.0782 0.9729 1
O O12 4 0.2738 0.4295 0.9589 1
O O13 4 0.2754 0.4580 0.1806 1
O O14 4 0.2807 0.0914 0.2005 1
O O15 4 0.3854 0.2189 0.6154 1
O O16 4 0.4397 0.2019 0.8883 1
O O17 4 0.4945 0.3490 0.3088 1
] | 0.882 | 0.601 | 0.2926 | 0.3332 |
MP | RbPbCl3 | data_[Rb1Pb1Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.7231]
_cell_length_b [5.7231]
_cell_length_c [5.7231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RbPbCl3]
_chemical_formula_sum '[Rb1 Pb1 Cl3]'
_cell_volume [187.4513]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.5000 1
Pb Pb1 1 0.0000 0.0000 0.0000 1
Cl Cl2 3 0.0000 0.0000 0.5000 1
] | 2.196 | 0.038 | 0.476 | 0.0438 |
MP | KCrNiOF6 | data_[K4Cr4Ni4O4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.5003]
_cell_length_b [7.6105]
_cell_length_c [10.4245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [KCrNiOF6]
_chemical_formula_sum '[K4 Cr4 Ni4 O4 F24]'
_cell_volume [595.0396]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.5000 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
Ni Ni2 4 0.2500 0.2500 0.2500 1
O O3 4 0.0000 0.2500 0.7113 1
F F4 16 0.1863 0.0577 0.1212 1
F F5 4 0.0000 0.2500 0.3238 1
F F6 4 0.0000 0.2500 0.9379 1
] | 0.473 | 0.237 | 0.1977 | 0.1765 |
MP | U(PO3)4 | data_[U2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3319]
_cell_length_b [8.3350]
_cell_length_c [8.5881]
_cell_angle_alpha [117.7166]
_cell_angle_beta [116.8303]
_cell_angle_gamma [90.3001]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [U(PO3)4]
_chemical_formula_sum '[U2 P8 O24]'
_cell_volume [453.3274]
_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
[
U U0 2 0.2808 0.2876 0.0756 1
P P1 2 0.0126 0.7778 0.7196 1
P P2 2 0.2337 0.7709 0.2944 1
P P3 2 0.2354 0.4717 0.7319 1
P P4 2 0.4770 0.0232 0.7398 1
O O5 2 0.0491 0.7726 0.1460 1
O O6 2 0.0795 0.2892 0.5179 1
O O7 2 0.1265 0.6297 0.7418 1
O O8 2 0.1368 0.2343 0.2313 1
O O9 2 0.1491 0.9644 0.8357 1
O O10 2 0.2537 0.5852 0.2799 1
O O11 2 0.2555 0.4366 0.8952 1
O O12 2 0.2821 0.9305 0.5227 1
O O13 2 0.4006 0.8514 0.2844 1
O O14 2 0.4048 0.5134 0.7211 1
O O15 2 0.4454 0.1336 0.2424 1
O O16 2 0.4462 0.1614 0.9057 1
] | 0.234 | 0.014 | 0.1213 | 0.0199 |
MP | RbHo(PO3)4 | data_[Rb4Ho4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ho 1.2300 1.7500 1.0410
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 [10.3866]
_cell_length_b [8.9573]
_cell_length_c [12.8786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4066]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbHo(PO3)4]
_chemical_formula_sum '[Rb4 Ho4 P16 O48]'
_cell_volume [988.5473]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2668 0.5664 0.4577 1
Ho Ho1 4 0.1835 0.2269 0.6819 1
P P2 4 0.1114 0.5919 0.7584 1
P P3 4 0.1748 0.6712 0.1343 1
P P4 4 0.3015 0.1104 0.4765 1
P P5 4 0.4748 0.5250 0.2215 1
O O6 4 0.0205 0.1770 0.7540 1
O O7 4 0.0704 0.7434 0.0080 1
O O8 4 0.0757 0.0415 0.1756 1
O O9 4 0.1316 0.5279 0.1671 1
O O10 4 0.2021 0.1674 0.5181 1
O O11 4 0.2213 0.7088 0.7453 1
O O12 4 0.2344 0.5477 0.9036 1
O O13 4 0.3371 0.2123 0.4031 1
O O14 4 0.3451 0.6574 0.1574 1
O O15 4 0.3666 0.0942 0.1983 1
O O16 4 0.4284 0.0857 0.7827 1
O O17 4 0.4620 0.0479 0.6002 1
] | 5.505 | 0.004 | 0.6973 | 0.0073 |
MP | Ni6OF11 | data_[Ni12O2F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.1107]
_cell_length_b [6.6207]
_cell_length_c [7.3586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ni6OF11]
_chemical_formula_sum '[Ni12 O2 F22]'
_cell_volume [411.2374]
_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
[
Ni Ni0 4 0.1612 0.5057 0.1611 1
Ni Ni1 4 0.1679 0.5019 0.6667 1
Ni Ni2 2 0.0000 0.0009 0.5000 1
Ni Ni3 2 0.0000 0.9927 0.0000 1
O O4 2 0.0000 0.6914 0.0000 1
F F5 4 0.0645 0.4998 0.3689 1
F F6 4 0.1005 0.9988 0.2979 1
F F7 4 0.1678 0.1977 0.6672 1
F F8 4 0.1700 0.8074 0.6707 1
F F9 4 0.2325 0.9981 0.0356 1
F F10 2 0.0000 0.2963 0.0000 1
] | 0.885 | 0.036 | 0.2932 | 0.042 |
MP | LiNb(PO3)4 | data_[Li2Nb2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4212]
_cell_length_b [7.4542]
_cell_length_c [10.0258]
_cell_angle_alpha [98.9453]
_cell_angle_beta [109.0833]
_cell_angle_gamma [110.0466]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiNb(PO3)4]
_chemical_formula_sum '[Li2 Nb2 P8 O24]'
_cell_volume [469.4917]
_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 0.2776 0.0214 0.2482 1
Nb Nb1 1 0.5000 0.0000 0.0000 1
Nb Nb2 1 0.5000 0.5000 0.5000 1
P P3 2 0.0093 0.6972 0.6942 1
P P4 2 0.2041 0.7429 0.4742 1
P P5 2 0.2305 0.2722 0.9774 1
P P6 2 0.4961 0.6837 0.1936 1
O O7 2 0.0003 0.1614 0.9118 1
O O8 2 0.0322 0.5341 0.3444 1
O O9 2 0.0703 0.7758 0.5671 1
O O10 2 0.1926 0.2870 0.3206 1
O O11 2 0.1947 0.8031 0.8405 1
O O12 2 0.2529 0.9066 0.4083 1
O O13 2 0.2905 0.4977 0.0692 1
O O14 2 0.3107 0.3132 0.8472 1
O O15 2 0.3674 0.1890 0.0732 1
O O16 2 0.3820 0.7006 0.5732 1
O O17 2 0.4536 0.3491 0.6572 1
O O18 2 0.4610 0.8695 0.1791 1
] | 0.164 | 0.075 | 0.0935 | 0.0745 |
MP | Sr6Mg7H26 | data_[Sr12Mg14H52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2598]
_cell_length_b [5.6361]
_cell_length_c [11.5686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.3970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr6Mg7H26]
_chemical_formula_sum '[Sr12 Mg14 H52]'
_cell_volume [933.0875]
_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
[
Sr Sr0 4 0.1445 0.5000 0.9073 1
Sr Sr1 4 0.1502 0.0000 0.6532 1
Sr Sr2 4 0.1579 0.5000 0.4022 1
Mg Mg3 4 0.0000 0.2569 0.0000 1
Mg Mg4 4 0.0131 0.0000 0.2762 1
Mg Mg5 4 0.2213 0.0000 0.2086 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
H H7 8 0.0090 0.2772 0.1765 1
H H8 8 0.0299 0.2507 0.4183 1
H H9 8 0.2444 0.2443 0.1191 1
H H10 8 0.2474 0.2348 0.3531 1
H H11 4 0.0878 0.0000 0.0824 1
H H12 4 0.0935 0.5000 0.0805 1
H H13 4 0.1174 0.0000 0.8305 1
H H14 4 0.1293 0.5000 0.6719 1
H H15 4 0.1465 0.0000 0.4227 1
] | 2.989 | 0.004 | 0.5474 | 0.0073 |
MP | MnTe4(H3N)6 | data_[Mn4Te16H72N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0755]
_cell_length_b [18.6559]
_cell_length_c [12.6859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9338]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnTe4(H3N)6]
_chemical_formula_sum '[Mn4 Te16 H72 N24]'
_cell_volume [1694.0870]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2513 0.6561 0.7062 1
Te Te1 4 0.0302 0.0544 0.3830 1
Te Te2 4 0.1682 0.1675 0.3187 1
Te Te3 4 0.3496 0.5410 0.3284 1
Te Te4 4 0.4295 0.1061 0.2425 1
H H5 4 0.0268 0.7257 0.0611 1
H H6 4 0.0291 0.5814 0.4631 1
H H7 4 0.0324 0.0915 0.7925 1
H H8 4 0.0548 0.7309 0.4608 1
H H9 4 0.0729 0.1788 0.8153 1
H H10 4 0.1378 0.1272 0.9421 1
H H11 4 0.1973 0.5263 0.5790 1
H H12 4 0.2204 0.7142 0.0791 1
H H13 4 0.2242 0.7330 0.3450 1
H H14 4 0.2374 0.5837 0.5016 1
H H15 4 0.2832 0.5508 0.8776 1
H H16 4 0.3593 0.1643 0.6460 1
H H17 4 0.4165 0.7187 0.3619 1
H H18 4 0.4185 0.7209 0.9576 1
H H19 4 0.4237 0.5281 0.8434 1
H H20 4 0.4365 0.1330 0.7930 1
H H21 4 0.4458 0.2205 0.7710 1
H H22 4 0.4872 0.5906 0.9574 1
N N23 4 0.0326 0.1352 0.8415 1
N N24 4 0.1230 0.7480 0.5575 1
N N25 4 0.1689 0.5778 0.5421 1
N N26 4 0.3383 0.7418 0.8629 1
N N27 4 0.3765 0.5716 0.8653 1
N N28 4 0.4625 0.1701 0.7469 1
] | 0.142 | 0.06 | 0.0839 | 0.0626 |
MP | NaCa3ScZn3(SiO3)8 | data_[Na2Ca6Sc2Zn6Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.3375]
_cell_length_b [18.1310]
_cell_length_c [9.9260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0043]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NaCa3ScZn3(SiO3)8]
_chemical_formula_sum '[Na2 Ca6 Sc2 Zn6 Si16 O48]'
_cell_volume [927.8253]
_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 0.5000 0.4720 0.7500 1
Ca Ca1 2 0.0000 0.2239 0.2500 1
Ca Ca2 2 0.0000 0.2749 0.7500 1
Ca Ca3 2 0.5000 0.0236 0.2500 1
Sc Sc4 2 0.0000 0.4264 0.2500 1
Zn Zn5 2 0.0000 0.0779 0.7500 1
Zn Zn6 2 0.5000 0.1734 0.7500 1
Zn Zn7 2 0.5000 0.3257 0.2500 1
Si Si8 4 0.1974 0.0781 0.4646 1
Si Si9 4 0.2013 0.4200 0.9635 1
Si Si10 4 0.3002 0.3292 0.5376 1
Si Si11 4 0.3034 0.1703 0.0363 1
O O12 4 0.0907 0.3809 0.5989 1
O O13 4 0.0976 0.1158 0.0981 1
O O14 4 0.2019 0.4987 0.8888 1
O O15 4 0.2132 0.0005 0.3884 1
O O16 4 0.2154 0.3316 0.3674 1
O O17 4 0.2206 0.1699 0.8671 1
O O18 4 0.2771 0.4173 0.1326 1
O O19 4 0.2791 0.0799 0.6336 1
O O20 4 0.2881 0.2509 0.6116 1
O O21 4 0.2897 0.2473 0.1150 1
O O22 4 0.4017 0.1327 0.4019 1
O O23 4 0.4057 0.3663 0.9037 1
] | 4.38 | 0.029 | 0.6401 | 0.0354 |
MP | NpUP4H4(CO8)2 | data_[Np2U2P8H8C4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6201]
_cell_length_b [19.9896]
_cell_length_c [7.0684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9066]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NpUP4H4(CO8)2]
_chemical_formula_sum '[Np2 U2 P8 H8 C4 O32]'
_cell_volume [786.5400]
_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
[
Np Np0 2 0.1921 0.7500 0.6515 1
U U1 2 0.0000 0.0000 0.0000 1
P P2 4 0.3021 0.1347 0.2862 1
P P3 4 0.4088 0.6249 0.3185 1
H H4 4 0.2853 0.0511 0.5268 1
H H5 4 0.4463 0.5488 0.5854 1
C C6 4 0.4286 0.0817 0.4782 1
O O7 4 0.0889 0.1740 0.3538 1
O O8 4 0.1868 0.5115 0.8135 1
O O9 4 0.2169 0.0907 0.1139 1
O O10 4 0.2432 0.5727 0.2090 1
O O11 4 0.2624 0.6812 0.4102 1
O O12 4 0.4205 0.1601 0.7980 1
O O13 4 0.4965 0.6825 0.7573 1
O O14 2 0.0590 0.2500 0.6628 1
O O15 2 0.1578 0.7500 0.9021 1
] | 0.039 | 0.464 | 0.031 | 0.2815 |
MP | Fe2OF3 | data_[Fe8O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7772]
_cell_length_b [4.7431]
_cell_length_c [10.7658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3451]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2OF3]
_chemical_formula_sum '[Fe8 O4 F12]'
_cell_volume [292.5808]
_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 0.2563 0.0244 0.7675 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
Fe Fe2 2 0.5000 0.0000 0.5000 1
O O3 4 0.2785 0.1928 0.9222 1
F F4 4 0.0159 0.2100 0.1818 1
F F5 4 0.2185 0.6833 0.0955 1
F F6 4 0.4829 0.7059 0.8141 1
] | 1.574 | 0.086 | 0.4036 | 0.0827 |
MP | Ag3SI | data_[Ag3S1I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.0203]
_cell_length_b [4.8761]
_cell_length_c [5.0599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3805]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ag3SI]
_chemical_formula_sum '[Ag3 S1 I1]'
_cell_volume [123.7565]
_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
[
Ag Ag0 1 0.1106 0.0000 0.5161 1
Ag Ag1 1 0.5153 0.0000 0.1149 1
Ag Ag2 1 0.9962 0.5000 0.8618 1
S S3 1 0.0019 0.0000 0.0091 1
I I4 1 0.5061 0.5000 0.4981 1
] | 0.262 | 0.077 | 0.1315 | 0.076 |
MP | Ta2Pd3Se8 | data_[Ta4Pd6Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [11.1999]
_cell_length_b [15.6481]
_cell_length_c [3.6110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ta2Pd3Se8]
_chemical_formula_sum '[Ta4 Pd6 Se16]'
_cell_volume [632.8622]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.1943 0.1251 0.5000 1
Pd Pd1 4 0.1488 0.7250 0.0000 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
Se Se3 4 0.0267 0.1568 0.0000 1
Se Se4 4 0.0757 0.6279 0.5000 1
Se Se5 4 0.2208 0.0038 0.0000 1
Se Se6 4 0.2240 0.2879 0.5000 1
] | 0.526 | 0.0 | 0.212 | 0.0 |
MP | LiLa2RuO6 | data_[Li2La4Ru2O12]
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
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5667]
_cell_length_b [5.7950]
_cell_length_c [9.6366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1103]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiLa2RuO6]
_chemical_formula_sum '[Li2 La4 Ru2 O12]'
_cell_volume [254.3017]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.5000 0.0000 0.0000 1
La La1 4 0.2630 0.0595 0.2513 1
Ru Ru2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1531 0.0272 0.7424 1
O O4 4 0.2362 0.7149 0.5491 1
O O5 4 0.3340 0.1898 0.5447 1
] | 0.294 | 0.0 | 0.1427 | 0.0 |
MP | V2GaO5 | data_[V12Ga6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1284]
_cell_length_b [9.1451]
_cell_length_c [9.9570]
_cell_angle_alpha [95.1373]
_cell_angle_beta [107.8823]
_cell_angle_gamma [99.5518]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V2GaO5]
_chemical_formula_sum '[V12 Ga6 O30]'
_cell_volume [517.8199]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0698 0.9743 0.6531 1
V V1 2 0.1346 0.6453 0.9483 1
V V2 2 0.2064 0.6193 0.6135 1
V V3 2 0.3635 0.3547 0.0514 1
V V4 2 0.4309 0.0312 0.3468 1
V V5 1 0.0000 0.0000 0.0000 1
V V6 1 0.5000 0.0000 0.0000 1
Ga Ga7 2 0.0625 0.6885 0.2783 1
Ga Ga8 2 0.2883 0.3778 0.3876 1
Ga Ga9 2 0.4400 0.3120 0.7221 1
O O10 2 0.0094 0.2466 0.3916 1
O O11 2 0.0588 0.4010 0.9180 1
O O12 2 0.0893 0.5422 0.3980 1
O O13 2 0.1179 0.0226 0.2132 1
O O14 2 0.1491 0.2028 0.6964 1
O O15 2 0.1844 0.3743 0.1800 1
O O16 2 0.2060 0.8448 0.9896 1
O O17 2 0.2610 0.9997 0.5005 1
O O18 2 0.2935 0.1550 0.0095 1
O O19 2 0.3177 0.6236 0.8210 1
O O20 2 0.3519 0.7997 0.3039 1
O O21 2 0.3940 0.9780 0.7868 1
O O22 2 0.4196 0.4587 0.6012 1
O O23 2 0.4403 0.5988 0.0819 1
O O24 2 0.4999 0.7629 0.6114 1
] | 0.46 | 0.014 | 0.194 | 0.0199 |
MP | Li2Mn3F8 | data_[Li8Mn12F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0947]
_cell_length_b [10.3690]
_cell_length_c [10.9405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Mn3F8]
_chemical_formula_sum '[Li8 Mn12 F32]'
_cell_volume [689.9857]
_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 0.1236 0.0523 0.7921 1
Li Li1 4 0.3568 0.6459 0.8785 1
Mn Mn2 4 0.1140 0.1360 0.4651 1
Mn Mn3 4 0.3555 0.6279 0.5554 1
Mn Mn4 4 0.3583 0.1432 0.2152 1
F F5 4 0.1032 0.0111 0.6201 1
F F6 4 0.1371 0.0050 0.1309 1
F F7 4 0.1402 0.2378 0.8100 1
F F8 4 0.1500 0.7376 0.9668 1
F F9 4 0.3613 0.0317 0.3751 1
F F10 4 0.3951 0.2486 0.0459 1
F F11 4 0.3959 0.7221 0.7241 1
F F12 4 0.3959 0.5166 0.3814 1
] | 3.476 | 0.032 | 0.5835 | 0.0383 |
MP | Fe2O3 | data_[Fe16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.1648]
_cell_length_b [5.4072]
_cell_length_c [15.0509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Fe2O3]
_chemical_formula_sum '[Fe16 O24]'
_cell_volume [420.3313]
_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
[
Fe Fe0 8 0.0012 0.2334 0.8194 1
Fe Fe1 8 0.0013 0.7008 0.4286 1
O O2 8 0.1421 0.1296 0.2032 1
O O3 8 0.1503 0.6574 0.5512 1
O O4 8 0.1980 0.5181 0.8764 1
] | 1.566 | 0.113 | 0.4026 | 0.1019 |
MP | Li3V3O3F5 | data_[Li6V6O6F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5849]
_cell_length_b [6.0230]
_cell_length_c [6.0629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1677]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li3V3O3F5]
_chemical_formula_sum '[Li6 V6 O6 F10]'
_cell_volume [319.8105]
_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 0.1124 0.5000 0.3592 1
Li Li1 2 0.2615 0.0000 0.7566 1
Li Li2 2 0.4920 0.5000 0.0156 1
V V3 4 0.3727 0.2410 0.3621 1
V V4 2 0.1246 0.5000 0.8768 1
O O5 2 0.3657 0.5000 0.1552 1
O O6 2 0.3805 0.0000 0.1564 1
O O7 2 0.3848 0.0000 0.6022 1
F F8 4 0.1156 0.2592 0.6083 1
F F9 4 0.1337 0.2558 0.1429 1
F F10 2 0.3662 0.5000 0.5994 1
] | 0.861 | 0.085 | 0.2884 | 0.082 |
MP | LiMnP2O7 | data_[Li8Mn8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.7382]
_cell_length_b [9.7499]
_cell_length_c [11.1277]
_cell_angle_alpha [102.4744]
_cell_angle_beta [90.0187]
_cell_angle_gamma [90.7921]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMnP2O7]
_chemical_formula_sum '[Li8 Mn8 P16 O56]'
_cell_volume [1031.4909]
_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 1 0.0640 0.3622 0.4769 1
Li Li1 1 0.0977 0.9153 0.9748 1
Li Li2 1 0.3902 0.4074 0.9721 1
Li Li3 1 0.4134 0.8253 0.4540 1
Li Li4 1 0.5717 0.1669 0.5385 1
Li Li5 1 0.6055 0.5883 0.0299 1
Li Li6 1 0.7194 0.8800 0.5488 1
Li Li7 1 0.9087 0.6488 0.0451 1
Mn Mn8 1 0.0738 0.1998 0.6719 1
Mn Mn9 1 0.2163 0.7344 0.1697 1
Mn Mn10 1 0.2783 0.2260 0.1690 1
Mn Mn11 1 0.4274 0.7025 0.6777 1
Mn Mn12 1 0.5734 0.3050 0.3269 1
Mn Mn13 1 0.7215 0.7697 0.8342 1
Mn Mn14 1 0.7888 0.2579 0.8290 1
Mn Mn15 1 0.9302 0.8051 0.3339 1
P P16 1 0.0615 0.4685 0.2405 1
P P17 1 0.0706 0.0661 0.2447 1
P P18 1 0.1444 0.8775 0.5728 1
P P19 1 0.2079 0.6160 0.8851 1
P P20 1 0.2856 0.1151 0.8818 1
P P21 1 0.3562 0.3817 0.5742 1
P P22 1 0.4259 0.5649 0.2403 1
P P23 1 0.4459 0.9758 0.2474 1
P P24 1 0.5542 0.0250 0.7571 1
P P25 1 0.5757 0.4346 0.7595 1
P P26 1 0.6525 0.6251 0.4197 1
P P27 1 0.7153 0.8894 0.1155 1
P P28 1 0.7914 0.3789 0.1149 1
P P29 1 0.8514 0.1272 0.4317 1
P P30 1 0.9254 0.9298 0.7588 1
P P31 1 0.9428 0.5226 0.7491 1
O O32 1 0.0528 0.6152 0.1983 1
O O33 1 0.0632 0.7909 0.4638 1
O O34 1 0.0643 0.8645 0.6968 1
O O35 1 0.0801 0.0666 0.1104 1
O O36 1 0.0819 0.9157 0.2727 1
O O37 1 0.0909 0.4830 0.3730 1
O O38 1 0.0922 0.5953 0.7798 1
O O39 1 0.1441 0.7245 0.9989 1
O O40 1 0.1528 0.0343 0.5700 1
O O41 1 0.1582 0.3765 0.1482 1
O O42 1 0.1750 0.1875 0.8191 1
O O43 1 0.1820 0.1726 0.3102 1
O O44 1 0.2129 0.3232 0.5835 1
O O45 1 0.2335 0.4796 0.9191 1
O O46 1 0.2540 0.9748 0.9063 1
O O47 1 0.2869 0.8203 0.5866 1
O O48 1 0.3187 0.6754 0.3029 1
O O49 1 0.3280 0.6849 0.8296 1
O O50 1 0.3409 0.2223 0.9979 1
O O51 1 0.3412 0.8869 0.1573 1
O O52 1 0.3517 0.5389 0.5708 1
O O53 1 0.4080 0.4208 0.2717 1
O O54 1 0.4099 0.0988 0.7824 1
O O55 1 0.4282 0.9810 0.3816 1
O O56 1 0.4289 0.5663 0.1050 1
O O57 1 0.4310 0.3692 0.7007 1
O O58 1 0.4462 0.2947 0.4719 1
O O59 1 0.4503 0.1265 0.2161 1
O O60 1 0.5437 0.8717 0.7851 1
O O61 1 0.5671 0.4348 0.8948 1
O O62 1 0.5679 0.7203 0.5222 1
O O63 1 0.5718 0.6298 0.2935 1
O O64 1 0.5833 0.0175 0.6227 1
O O65 1 0.5917 0.9012 0.2137 1
O O66 1 0.5930 0.5805 0.7292 1
O O67 1 0.6565 0.1124 0.8481 1
O O68 1 0.6613 0.4727 0.4294 1
O O69 1 0.6646 0.7701 0.0026 1
O O70 1 0.6696 0.3176 0.1765 1
O O71 1 0.6830 0.3244 0.6988 1
O O72 1 0.7116 0.1884 0.4175 1
O O73 1 0.7448 0.0247 0.0829 1
O O74 1 0.7685 0.5228 0.0892 1
O O75 1 0.7914 0.6939 0.4067 1
O O76 1 0.8047 0.8335 0.6944 1
O O77 1 0.8308 0.8159 0.1770 1
O O78 1 0.8373 0.9761 0.4478 1
O O79 1 0.8412 0.2746 0.9996 1
O O80 1 0.8499 0.6115 0.8507 1
O O81 1 0.9119 0.3959 0.2160 1
O O82 1 0.9122 0.0780 0.7338 1
O O83 1 0.9147 0.5178 0.6182 1
O O84 1 0.9248 0.9127 0.8900 1
O O85 1 0.9261 0.1242 0.3008 1
O O86 1 0.9467 0.2168 0.5294 1
O O87 1 0.9518 0.3706 0.7839 1
] | 0.407 | 0.067 | 0.1787 | 0.0682 |
MP | CrAg3F6 | data_[Cr4Ag12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5787]
_cell_length_b [8.5787]
_cell_length_c [8.5787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CrAg3F6]
_chemical_formula_sum '[Cr4 Ag12 F24]'
_cell_volume [631.3341]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.0000 0.0000 1
Ag Ag1 8 0.2500 0.2500 0.2500 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2257 1
] | 0.204 | 0.091 | 0.1098 | 0.0864 |
MP | LiSbO3 | data_[Li4Sb4O12]
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 [Pnna]
_cell_length_a [5.2703]
_cell_length_b [4.9920]
_cell_length_c [8.6088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [LiSbO3]
_chemical_formula_sum '[Li4 Sb4 O12]'
_cell_volume [226.4902]
_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 0.2500 0.0000 0.6942 1
Sb Sb1 4 0.2500 0.0000 0.0947 1
O O2 8 0.0756 0.7050 0.5817 1
O O3 4 0.0908 0.7500 0.2500 1
] | 2.138 | 0.0 | 0.47 | 0.0 |
MP | Sm(ErS2)3 | data_[Sm2Er6S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.9993]
_cell_length_b [3.9483]
_cell_length_c [11.2655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sm(ErS2)3]
_chemical_formula_sum '[Sm2 Er6 S12]'
_cell_volume [463.1838]
_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
[
Sm Sm0 2 0.4528 0.2500 0.8065 1
Er Er1 2 0.0621 0.2500 0.6677 1
Er Er2 2 0.1810 0.7500 0.0021 1
Er Er3 2 0.3392 0.2500 0.4143 1
S S4 2 0.0225 0.2500 0.8880 1
S S5 2 0.1040 0.2500 0.4395 1
S S6 2 0.2388 0.7500 0.7738 1
S S7 2 0.3050 0.7500 0.2510 1
S S8 2 0.3842 0.2500 0.0367 1
S S9 2 0.4179 0.7500 0.5953 1
] | 1.089 | 0.0 | 0.3306 | 0.0 |
MP | NaMnF3 | data_[Na4Mn4F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8388]
_cell_length_b [8.1238]
_cell_length_c [5.6193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaMnF3]
_chemical_formula_sum '[Na4 Mn4 F12]'
_cell_volume [266.5407]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0569 0.7500 0.5156 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
F F2 8 0.1959 0.0629 0.3084 1
F F3 4 0.0537 0.2500 0.8812 1
] | 2.747 | 0.0 | 0.5275 | 0.0 |
MP | Ge3Te2Se | data_[Ge3Te2Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1641]
_cell_length_b [4.1641]
_cell_length_c [10.2241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ge3Te2Se]
_chemical_formula_sum '[Ge3 Te2 Se1]'
_cell_volume [153.5331]
_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
[
Ge Ge0 2 0.3333 0.6667 0.1561 1
Ge Ge1 1 0.0000 0.0000 0.5000 1
Te Te2 2 0.3333 0.6667 0.6701 1
Se Se3 1 0.0000 0.0000 0.0000 1
] | 0.335 | 0.031 | 0.1564 | 0.0374 |
MP | Ca4NdB3O10 | data_[Ca8Nd2B6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.1864]
_cell_length_b [16.1815]
_cell_length_c [3.6308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4934]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca4NdB3O10]
_chemical_formula_sum '[Ca8 Nd2 B6 O20]'
_cell_volume [471.3183]
_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 4 0.0611 0.1817 0.0508 1
Ca Ca1 4 0.4378 0.1133 0.7228 1
Nd Nd2 2 0.2956 0.5000 0.3926 1
B B3 4 0.2476 0.3050 0.4765 1
B B4 2 0.1745 0.0000 0.0965 1
O O5 4 0.0912 0.3288 0.2805 1
O O6 4 0.2596 0.0747 0.1440 1
O O7 4 0.2643 0.2308 0.6697 1
O O8 4 0.3866 0.3552 0.4755 1
O O9 2 0.0014 0.0000 0.0007 1
O O10 2 0.1189 0.5000 0.8115 1
] | 4.369 | 0.0 | 0.6395 | 0.0 |
MP | Zn3(GaN2)2 | data_[Zn12Ga8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.7638]
_cell_length_b [9.3996]
_cell_length_c [5.3652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zn3(GaN2)2]
_chemical_formula_sum '[Zn12 Ga8 N16]'
_cell_volume [439.6625]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1150 0.1563 0.1007 1
Zn Zn1 4 0.0000 0.3436 0.7500 1
Ga Ga2 8 0.2160 0.3889 0.3680 1
N N3 8 0.1004 0.2136 0.4872 1
N N4 8 0.1905 0.4188 0.9970 1
] | 0.276 | 0.161 | 0.1365 | 0.133 |
MP | SnPCl9 | data_[Sn2P2Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4163]
_cell_length_b [9.3595]
_cell_length_c [10.0020]
_cell_angle_alpha [101.1031]
_cell_angle_beta [96.5778]
_cell_angle_gamma [95.1641]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnPCl9]
_chemical_formula_sum '[Sn2 P2 Cl18]'
_cell_volume [672.2940]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.3893 0.3610 0.3214 1
P P1 2 0.0496 0.1936 0.7782 1
Cl Cl2 2 0.0530 0.7940 0.4074 1
Cl Cl3 2 0.0679 0.2820 0.2440 1
Cl Cl4 2 0.1440 0.8845 0.1289 1
Cl Cl5 2 0.1547 0.3872 0.8816 1
Cl Cl6 2 0.2408 0.0617 0.7687 1
Cl Cl7 2 0.2920 0.5186 0.5484 1
Cl Cl8 2 0.3760 0.5745 0.2177 1
Cl Cl9 2 0.4207 0.1622 0.4421 1
Cl Cl10 2 0.4803 0.7710 0.8719 1
] | 2.434 | 0.0 | 0.4994 | 0.0 |
MP | LiSnPO4 | data_[Li2Sn2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.2656]
_cell_length_b [5.2656]
_cell_length_c [7.6868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [LiSnPO4]
_chemical_formula_sum '[Li2 Sn2 P2 O8]'
_cell_volume [213.1282]
_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
Sn Sn1 2 0.0000 0.0000 0.0000 1
P P2 2 0.0000 0.5000 0.7500 1
O O3 8 0.1340 0.7056 0.6359 1
] | 3.072 | 0.091 | 0.5539 | 0.0864 |
MP | Ba2Ho2CuPtO8 | data_[Ba8Ho8Cu4Pt4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.3686]
_cell_length_b [5.7313]
_cell_length_c [10.4284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2Ho2CuPtO8]
_chemical_formula_sum '[Ba8 Ho8 Cu4 Pt4 O32]'
_cell_volume [799.0263]
_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 0.0771 0.7500 0.9082 1
Ba Ba1 4 0.2075 0.2500 0.6855 1
Ho Ho2 4 0.0828 0.7500 0.5134 1
Ho Ho3 4 0.1417 0.2500 0.3120 1
Cu Cu4 4 0.0392 0.7500 0.2332 1
Pt Pt5 4 0.1939 0.2500 0.0320 1
O O6 8 0.0082 0.5054 0.3643 1
O O7 8 0.1138 0.0081 0.1388 1
O O8 8 0.2157 0.5091 0.4432 1
O O9 4 0.0891 0.2500 0.8903 1
O O10 4 0.2037 0.7500 0.6857 1
] | 0.262 | 0.014 | 0.1315 | 0.0199 |
MP | FeSCl7 | data_[Fe4S4Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [7.1258]
_cell_length_b [12.5994]
_cell_length_c [12.1716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6298]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeSCl7]
_chemical_formula_sum '[Fe4 S4 Cl28]'
_cell_volume [1041.4527]
_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 0.1355 0.0244 0.6599 1
S S1 4 0.4580 0.7462 0.5448 1
Cl Cl2 4 0.0141 0.0113 0.2061 1
Cl Cl3 4 0.1046 0.0989 0.4717 1
Cl Cl4 4 0.2471 0.1886 0.7346 1
Cl Cl5 4 0.2537 0.6596 0.5888 1
Cl Cl6 4 0.2937 0.6726 0.9034 1
Cl Cl7 4 0.4082 0.5706 0.1913 1
Cl Cl8 4 0.4158 0.1373 0.0304 1
] | 0.686 | 0.054 | 0.2511 | 0.0577 |
MP | Cs2TlBiCl6 | data_[Cs8Tl4Bi4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.5821]
_cell_length_b [11.5821]
_cell_length_c [11.5821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TlBiCl6]
_chemical_formula_sum '[Cs8 Tl4 Bi4 Cl24]'
_cell_volume [1553.6708]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2351 1
] | 2.202 | 0.008 | 0.4766 | 0.0128 |
MP | Bi(BO2)3 | data_[Bi4B12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [18.6156]
_cell_length_b [4.5049]
_cell_length_c [4.3248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Bi(BO2)3]
_chemical_formula_sum '[Bi4 B12 O24]'
_cell_volume [362.6807]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.1624 0.8433 0.3025 1
B B1 4 0.0015 0.1751 0.3842 1
B B2 4 0.0723 0.3279 0.8558 1
B B3 4 0.2128 0.3641 0.8314 1
O O4 4 0.0183 0.1271 0.0299 1
O O5 4 0.0602 0.6378 0.9304 1
O O6 4 0.0678 0.2619 0.5266 1
O O7 4 0.1458 0.2436 0.9639 1
O O8 4 0.2116 0.6887 0.8358 1
O O9 4 0.2246 0.2520 0.5137 1
] | 3.859 | 0.0 | 0.609 | 0.0 |
MP | ZnH8C2(SN3)2 | data_[Zn2H16C4S4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.2665]
_cell_length_b [15.3201]
_cell_length_c [7.2909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH8C2(SN3)2]
_chemical_formula_sum '[Zn2 H16 C4 S4 N12]'
_cell_volume [460.4315]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
H H1 4 0.1807 0.1535 0.8761 1
H H2 4 0.4051 0.0267 0.7384 1
H H3 4 0.4237 0.6238 0.7517 1
H H4 4 0.4604 0.1237 0.0684 1
C C5 4 0.0487 0.6246 0.1402 1
S S6 4 0.0884 0.7000 0.9920 1
N N7 4 0.0244 0.5688 0.2496 1
N N8 4 0.3177 0.1015 0.9418 1
N N9 4 0.4668 0.5727 0.6699 1
] | 4.283 | 0.173 | 0.6346 | 0.1403 |
MP | SiO2 | data_[Si16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [13.1422]
_cell_length_b [13.1422]
_cell_length_c [5.2931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si16 O32]'
_cell_volume [914.2120]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.1188 0.2899 0.5000 1
O O1 16 0.1427 0.3573 0.2500 1
O O2 8 0.0000 0.2569 0.5000 1
O O3 8 0.1864 0.1864 0.5000 1
] | 5.547 | 0.014 | 0.6992 | 0.0199 |
MP | Li4Cr2Ni3Sn(PO4)6 | data_[Li4Cr2Ni3Sn1P6O24]
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
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4198]
_cell_length_b [8.6922]
_cell_length_c [8.7031]
_cell_angle_alpha [61.7875]
_cell_angle_beta [62.6549]
_cell_angle_gamma [62.5583]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Cr2Ni3Sn(PO4)6]
_chemical_formula_sum '[Li4 Cr2 Ni3 Sn1 P6 O24]'
_cell_volume [473.7834]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1445 0.7027 0.3634 1
Li Li1 1 0.2540 0.6491 0.8502 1
Li Li2 1 0.3659 0.1503 0.7064 1
Li Li3 1 0.7074 0.3598 0.1553 1
Cr Cr4 1 0.5078 0.5000 0.5006 1
Cr Cr5 1 0.9897 0.9973 0.9986 1
Ni Ni6 1 0.3535 0.3483 0.3517 1
Ni Ni7 1 0.6465 0.6476 0.6442 1
Ni Ni8 1 0.8548 0.8552 0.8521 1
Sn Sn9 1 0.1490 0.1480 0.1534 1
P P10 1 0.0568 0.4608 0.7528 1
P P11 1 0.2540 0.9461 0.5582 1
P P12 1 0.4451 0.7507 0.0416 1
P P13 1 0.5620 0.2527 0.9496 1
P P14 1 0.7499 0.0448 0.4579 1
P P15 1 0.9429 0.5537 0.2542 1
O O16 1 0.0416 0.6034 0.8172 1
O O17 1 0.0781 0.2596 0.9067 1
O O18 1 0.0999 0.9218 0.7474 1
O O19 1 0.1002 0.5145 0.3239 1
O O20 1 0.1918 0.9783 0.3975 1
O O21 1 0.2395 0.9078 0.0760 1
O O22 1 0.2545 0.4330 0.5960 1
O O23 1 0.3144 0.1038 0.5234 1
O O24 1 0.4011 0.1812 0.9884 1
O O25 1 0.4036 0.7530 0.5766 1
O O26 1 0.4286 0.5953 0.2353 1
O O27 1 0.4534 0.6970 0.8939 1
O O28 1 0.5271 0.3096 0.1077 1
O O29 1 0.5522 0.4166 0.7693 1
O O30 1 0.5929 0.2399 0.4320 1
O O31 1 0.6019 0.8186 0.9945 1
O O32 1 0.6956 0.8896 0.4823 1
O O33 1 0.7488 0.5687 0.4032 1
O O34 1 0.7517 0.0986 0.9267 1
O O35 1 0.8172 0.0138 0.6063 1
O O36 1 0.8952 0.5020 0.6934 1
O O37 1 0.9033 0.0793 0.2542 1
O O38 1 0.9451 0.7320 0.0870 1
O O39 1 0.9784 0.3925 0.1937 1
] | 2.004 | 0.106 | 0.4556 | 0.0971 |
MP | CdH20C4S4(NO6)2 | data_[Cd1H20C4S4N2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6941]
_cell_length_b [8.1628]
_cell_length_c [8.5645]
_cell_angle_alpha [70.6098]
_cell_angle_beta [75.2133]
_cell_angle_gamma [64.0814]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH20C4S4(NO6)2]
_chemical_formula_sum '[Cd1 H20 C4 S4 N2 O12]'
_cell_volume [452.4889]
_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
[
Cd Cd0 1 0.5000 0.0000 0.5000 1
H H1 2 0.0046 0.5210 0.1882 1
H H2 2 0.0789 0.0816 0.6200 1
H H3 2 0.1427 0.5285 0.6151 1
H H4 2 0.1450 0.0573 0.0903 1
H H5 2 0.1838 0.8368 0.0522 1
H H6 2 0.1957 0.2880 0.7381 1
H H7 2 0.2094 0.8772 0.7165 1
H H8 2 0.3366 0.3021 0.2272 1
H H9 2 0.3708 0.9309 0.9785 1
H H10 2 0.4017 0.3976 0.3219 1
C C11 2 0.1414 0.4354 0.7412 1
C C12 2 0.2512 0.9179 0.0768 1
S S13 2 0.2938 0.4597 0.8490 1
S S14 2 0.3470 0.7950 0.2693 1
N N15 2 0.4924 0.5847 0.2593 1
O O16 2 0.1857 0.7786 0.3988 1
O O17 2 0.2067 0.0057 0.6609 1
O O18 2 0.2191 0.6580 0.8491 1
O O19 2 0.2960 0.3288 0.0148 1
O O20 2 0.3489 0.2994 0.3402 1
O O21 2 0.4492 0.9016 0.2901 1
] | 4.837 | 0.248 | 0.6648 | 0.1824 |
MP | BaH2N2O5 | data_[Ba6H12N12O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_1]
_cell_length_a [7.1757]
_cell_length_b [7.1757]
_cell_length_c [18.2257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [169]
_chemical_formula_structural [BaH2N2O5]
_chemical_formula_sum '[Ba6 H12 N12 O30]'
_cell_volume [812.7260]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.1430 0.5684 0.4980 1
H H1 6 0.0270 0.1703 0.3785 1
H H2 6 0.0420 0.1459 0.6019 1
N N3 6 0.0368 0.2467 0.1453 1
N N4 6 0.1249 0.5705 0.3251 1
O O5 6 0.0109 0.6176 0.2848 1
O O6 6 0.0765 0.8455 0.0784 1
O O7 6 0.1050 0.2367 0.9462 1
O O8 6 0.1053 0.4379 0.1233 1
O O9 6 0.2970 0.5961 0.2955 1
] | 2.397 | 0.093 | 0.4959 | 0.0879 |
MP | CaMg30ZnO32 | data_[Ca1Mg30Zn1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5631]
_cell_length_b [8.5631]
_cell_length_c [8.5650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaMg30ZnO32]
_chemical_formula_sum '[Ca1 Mg30 Zn1 O32]'
_cell_volume [628.0473]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2531 0.2529 1
Mg Mg2 8 0.2502 0.5000 0.2502 1
Mg Mg3 4 0.2503 0.2503 0.5000 1
Mg Mg4 4 0.2530 0.2530 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Zn Zn9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2501 0.2501 0.2496 1
O O11 4 0.0000 0.2522 0.5000 1
O O12 4 0.0000 0.2623 0.0000 1
O O13 4 0.0000 0.5000 0.2524 1
O O14 4 0.2489 0.5000 0.0000 1
O O15 4 0.2502 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2624 1
O O17 2 0.5000 0.5000 0.2539 1
] | 4.14 | 0.018 | 0.6262 | 0.0243 |
MP | Mg(WS2)2 | data_[Mg8W16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.2310]
_cell_length_b [10.2310]
_cell_length_c [10.2310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Mg(WS2)2]
_chemical_formula_sum '[Mg8 W16 S32]'
_cell_volume [1070.9176]
_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
[
Mg Mg0 8 0.0000 0.0000 0.0000 1
W W1 16 0.1250 0.1250 0.6250 1
S S2 32 0.1162 0.1162 0.3838 1
] | 0.164 | 0.545 | 0.0935 | 0.3129 |
MP | TeAs(BrF2)3 | data_[Te4As4Br12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1768]
_cell_length_b [10.4075]
_cell_length_c [12.6472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9046]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeAs(BrF2)3]
_chemical_formula_sum '[Te4 As4 Br12 F24]'
_cell_volume [1060.2325]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.1856 0.6674 0.6904 1
As As1 4 0.1641 0.2318 0.0784 1
Br Br2 4 0.2362 0.6076 0.2509 1
Br Br3 4 0.3050 0.5528 0.8573 1
Br Br4 4 0.4273 0.6504 0.5965 1
F F5 4 0.0419 0.7341 0.9923 1
F F6 4 0.0914 0.0749 0.1088 1
F F7 4 0.1023 0.2086 0.6982 1
F F8 4 0.2128 0.1698 0.9570 1
F F9 4 0.2301 0.1138 0.5486 1
F F10 4 0.3624 0.1931 0.1487 1
] | 3.098 | 0.0 | 0.5559 | 0.0 |
MP | FeCo(BiO3)2 | data_[Fe1Co1Bi2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.7628]
_cell_length_b [3.7628]
_cell_length_c [9.7635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [FeCo(BiO3)2]
_chemical_formula_sum '[Fe1 Co1 Bi2 O6]'
_cell_volume [138.2414]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.5000 0.5000 0.7877 1
Co Co1 1 0.5000 0.5000 0.2860 1
Bi Bi2 1 0.0000 0.0000 0.0041 1
Bi Bi3 1 0.0000 0.0000 0.4978 1
O O4 2 0.0000 0.5000 0.3628 1
O O5 2 0.0000 0.5000 0.8682 1
O O6 1 0.5000 0.5000 0.1053 1
O O7 1 0.5000 0.5000 0.6009 1
] | 0.535 | 0.048 | 0.2143 | 0.0526 |
MP | Na2SmPCO7 | data_[Na4Sm2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1858]
_cell_length_b [7.1119]
_cell_length_c [9.4139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2SmPCO7]
_chemical_formula_sum '[Na4 Sm2 P2 C2 O14]'
_cell_volume [347.1556]
_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 0.2286 0.5053 0.2057 1
Sm Sm1 2 0.2359 0.7500 0.6228 1
P P2 2 0.2932 0.2500 0.5871 1
C C3 2 0.2690 0.7500 0.9235 1
O O4 4 0.1681 0.0714 0.6495 1
O O5 2 0.0428 0.7500 0.8595 1
O O6 2 0.2507 0.2500 0.4202 1
O O7 2 0.2989 0.7500 0.0573 1
O O8 2 0.4088 0.7500 0.3891 1
O O9 2 0.4685 0.7500 0.8366 1
] | 4.639 | 0.027 | 0.6544 | 0.0335 |
MP | Sr18Co12O35 | data_[Sr36Co24O70]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.2034]
_cell_length_b [20.5892]
_cell_length_c [7.7403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sr18Co12O35]
_chemical_formula_sum '[Sr36 Co24 O70]'
_cell_volume [1844.6015]
_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
[
Sr Sr0 4 0.0015 0.1897 0.9994 1
Sr Sr1 4 0.1631 0.3164 0.3364 1
Sr Sr2 4 0.1631 0.3170 0.8268 1
Sr Sr3 4 0.3286 0.1779 0.1628 1
Sr Sr4 4 0.3290 0.1802 0.6661 1
Sr Sr5 4 0.4996 0.3110 0.5012 1
Sr Sr6 2 0.0069 0.0000 0.5127 1
Sr Sr7 2 0.0072 0.0000 0.9945 1
Sr Sr8 2 0.1819 0.5000 0.8337 1
Sr Sr9 2 0.1819 0.5000 0.3482 1
Sr Sr10 2 0.3142 0.0000 0.1522 1
Sr Sr11 2 0.3145 0.0000 0.6621 1
Co Co12 4 0.0002 0.4027 0.9998 1
Co Co13 4 0.1661 0.0985 0.8324 1
Co Co14 4 0.1665 0.0966 0.3340 1
Co Co15 4 0.3220 0.3903 0.1607 1
Co Co16 4 0.3331 0.4039 0.6671 1
Co Co17 4 0.4994 0.0988 0.5002 1
O O18 4 0.0020 0.3059 0.5027 1
O O19 4 0.0026 0.4167 0.2332 1
O O20 4 0.0029 0.4172 0.7692 1
O O21 4 0.0071 0.3068 0.0021 1
O O22 4 0.1470 0.0970 0.5755 1
O O23 4 0.1477 0.0976 0.0720 1
O O24 4 0.1559 0.4146 0.5778 1
O O25 4 0.1596 0.1947 0.8275 1
O O26 4 0.1613 0.1939 0.3332 1
O O27 4 0.1689 0.4192 0.0843 1
O O28 4 0.3367 0.2986 0.1673 1
O O29 4 0.3386 0.0868 0.9186 1
O O30 4 0.3413 0.3077 0.6716 1
O O31 4 0.3453 0.0845 0.4230 1
O O32 4 0.3604 0.4101 0.4037 1
O O33 4 0.3609 0.4102 0.9568 1
O O34 2 0.1378 0.0000 0.3185 1
O O35 2 0.1464 0.0000 0.8236 1
O O36 2 0.3570 0.5000 0.6784 1
] | 0.035 | 0.026 | 0.0285 | 0.0325 |
MP | CrOF | data_[Cr2O2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.0480]
_cell_length_b [3.9499]
_cell_length_c [6.7869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [CrOF]
_chemical_formula_sum '[Cr2 O2 F2]'
_cell_volume [81.7111]
_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
[
Cr Cr0 2 0.0000 0.0000 0.3703 1
O O1 2 0.0000 0.5000 0.4324 1
F F2 2 0.0000 0.5000 0.8151 1
] | 2.552 | 0.014 | 0.5103 | 0.0199 |
MP | WN2 | data_[W3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [5.7804]
_cell_length_b [5.7804]
_cell_length_c [6.3307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [WN2]
_chemical_formula_sum '[W3 N6]'
_cell_volume [183.1870]
_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
[
W W0 3 0.0000 0.4746 0.6667 1
N N1 6 0.1633 0.7423 0.4641 1
] | 1.003 | 0.102 | 0.3154 | 0.0943 |
MP | AsNO4 | data_[As4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.4318]
_cell_length_b [9.4318]
_cell_length_c [4.8885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [AsNO4]
_chemical_formula_sum '[As4 N4 O16]'
_cell_volume [434.8748]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.0000 0.0000 0.0000 1
N N1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0396 0.6292 0.0049 1
] | 0.958 | 0.987 | 0.3071 | 0.4507 |
MP | Li4Ni5SnO12 | data_[Li8Ni10Sn2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.1213]
_cell_length_b [8.6926]
_cell_length_c [10.0439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7559]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Ni5SnO12]
_chemical_formula_sum '[Li8 Ni10 Sn2 O24]'
_cell_volume [446.9222]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0959 0.2483 0.7475 1
Ni Ni1 4 0.0000 0.1624 0.5000 1
Ni Ni2 4 0.0000 0.3360 0.0000 1
Ni Ni3 2 0.0000 0.5000 0.5000 1
Sn Sn4 2 0.0000 0.0000 0.0000 1
O O5 8 0.1521 0.1804 0.1121 1
O O6 8 0.1756 0.3185 0.3985 1
O O7 4 0.1373 0.0000 0.4033 1
O O8 4 0.1497 0.5000 0.1022 1
] | 0.562 | 0.063 | 0.2213 | 0.0651 |
MP | Li4CrFe2Ni3(PO4)6 | data_[Li4Cr1Fe2Ni3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
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 [P1]
_cell_length_a [8.3426]
_cell_length_b [8.4182]
_cell_length_c [8.4226]
_cell_angle_alpha [63.4216]
_cell_angle_beta [63.7713]
_cell_angle_gamma [63.8441]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4CrFe2Ni3(PO4)6]
_chemical_formula_sum '[Li4 Cr1 Fe2 Ni3 P6 O24]'
_cell_volume [452.2322]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2673 0.8543 0.6451 1
Li Li1 1 0.6442 0.2662 0.8563 1
Li Li2 1 0.7507 0.1442 0.3546 1
Li Li3 1 0.8568 0.6429 0.2691 1
Cr Cr4 1 0.8567 0.8527 0.8556 1
Fe Fe5 1 0.0143 0.0023 0.9976 1
Fe Fe6 1 0.4883 0.5005 0.4992 1
Ni Ni7 1 0.1422 0.1474 0.1462 1
Ni Ni8 1 0.3555 0.3530 0.3502 1
Ni Ni9 1 0.6470 0.6474 0.6505 1
P P10 1 0.0520 0.7478 0.4503 1
P P11 1 0.2471 0.5445 0.9523 1
P P12 1 0.4476 0.0509 0.7515 1
P P13 1 0.5521 0.9528 0.2487 1
P P14 1 0.7491 0.4492 0.0508 1
P P15 1 0.9446 0.2466 0.5441 1
O O16 1 0.0150 0.8122 0.6119 1
O O17 1 0.0572 0.9075 0.2625 1
O O18 1 0.0981 0.7494 0.9235 1
O O19 1 0.1096 0.3052 0.5010 1
O O20 1 0.1757 0.3945 0.9866 1
O O21 1 0.2520 0.5976 0.4368 1
O O22 1 0.2550 0.0751 0.9001 1
O O23 1 0.3148 0.5174 0.1048 1
O O24 1 0.3890 0.0026 0.1872 1
O O25 1 0.3997 0.5675 0.7477 1
O O26 1 0.4524 0.2447 0.5887 1
O O27 1 0.4753 0.8986 0.6806 1
O O28 1 0.5452 0.1011 0.3116 1
O O29 1 0.5664 0.7500 0.4024 1
O O30 1 0.6010 0.4322 0.2542 1
O O31 1 0.6108 0.0103 0.8186 1
O O32 1 0.6783 0.4758 0.8990 1
O O33 1 0.7440 0.4028 0.5702 1
O O34 1 0.7537 0.9201 0.0960 1
O O35 1 0.8148 0.6097 0.0136 1
O O36 1 0.8949 0.2512 0.0778 1
O O37 1 0.8997 0.6728 0.4811 1
O O38 1 0.9244 0.0957 0.7472 1
O O39 1 0.9576 0.1803 0.3976 1
] | 1.428 | 0.092 | 0.3836 | 0.0871 |
MP | ErP2H7O10 | data_[Er4P8H28O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [9.7742]
_cell_length_b [11.0033]
_cell_length_c [8.2823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [ErP2H7O10]
_chemical_formula_sum '[Er4 P8 H28 O40]'
_cell_volume [890.7491]
_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
[
Er Er0 4 0.2382 0.2500 0.7500 1
P P1 8 0.0802 0.0490 0.3717 1
H H2 8 0.0805 0.1214 0.9956 1
H H3 8 0.1128 0.0137 0.8760 1
H H4 8 0.2133 0.2029 0.4136 1
H H5 4 0.2500 0.0000 0.2014 1
O O6 8 0.0770 0.6087 0.8269 1
O O7 8 0.1006 0.6272 0.6495 1
O O8 8 0.1038 0.1067 0.8810 1
O O9 8 0.1557 0.1605 0.4937 1
O O10 8 0.1627 0.0779 0.2122 1
] | 2.569 | 0.634 | 0.5119 | 0.3447 |
MP | TbH8C21(O2F3)5 | data_[Tb2H16C42O20F30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [7.8314]
_cell_length_b [9.7917]
_cell_length_c [17.6188]
_cell_angle_alpha [92.4704]
_cell_angle_beta [97.4944]
_cell_angle_gamma [100.4450]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TbH8C21(O2F3)5]
_chemical_formula_sum '[Tb2 H16 C42 O20 F30]'
_cell_volume [1314.2393]
_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
[
Tb Tb0 2 0.0589 0.7148 0.0595 1
H H1 2 0.0414 0.0048 0.9094 1
H H2 2 0.2087 0.0901 0.9625 1
H H3 2 0.2742 0.7081 0.2124 1
H H4 2 0.3066 0.3448 0.9169 1
H H5 2 0.3077 0.5816 0.9773 1
H H6 2 0.3226 0.3266 0.0068 1
H H7 2 0.3885 0.7459 0.9775 1
H H8 2 0.4262 0.7040 0.1619 1
C C9 2 0.0067 0.3959 0.2461 1
C C10 2 0.0124 0.7675 0.3395 1
C C11 2 0.0395 0.7959 0.4187 1
C C12 2 0.0611 0.3615 0.1086 1
C C13 2 0.0622 0.4181 0.3249 1
C C14 2 0.1022 0.1960 0.5423 1
C C15 2 0.1230 0.3826 0.1941 1
C C16 2 0.1544 0.2549 0.7050 1
C C17 2 0.1802 0.2867 0.7914 1
C C18 2 0.2397 0.4296 0.3528 1
C C19 2 0.2703 0.2184 0.5834 1
C C20 2 0.2937 0.2468 0.6628 1
C C21 2 0.2996 0.3944 0.2233 1
C C22 2 0.3167 0.0512 0.2242 1
C C23 2 0.3266 0.9076 0.7266 1
C C24 2 0.3583 0.0401 0.0835 1
C C25 2 0.3594 0.4176 0.3017 1
C C26 2 0.3780 0.0681 0.3025 1
C C27 2 0.3914 0.9190 0.8046 1
C C28 2 0.4295 0.0583 0.1686 1
C C29 2 0.4425 0.9125 0.6727 1
O O30 2 0.0336 0.4668 0.0723 1
O O31 2 0.0400 0.2412 0.0756 1
O O32 2 0.0434 0.3011 0.8208 1
O O33 2 0.1000 0.0984 0.9291 1
O O34 2 0.2491 0.9293 0.0610 1
O O35 2 0.2673 0.3769 0.9666 1
O O36 2 0.2989 0.6999 0.1599 1
O O37 2 0.3048 0.6752 0.9990 1
O O38 2 0.3318 0.2984 0.8293 1
O O39 2 0.4075 0.1358 0.0406 1
F F40 2 0.0538 0.5714 0.6259 1
F F41 2 0.0763 0.1665 0.4661 1
F F42 2 0.1407 0.0307 0.2033 1
F F43 2 0.1526 0.8908 0.7027 1
F F44 2 0.1611 0.7631 0.3085 1
F F45 2 0.1660 0.6136 0.7795 1
F F46 2 0.2025 0.8156 0.4575 1
F F47 2 0.2653 0.0667 0.3542 1
F F48 2 0.2742 0.9086 0.8550 1
F F49 2 0.2957 0.4529 0.4285 1
F F50 2 0.3818 0.8986 0.5974 1
F F51 2 0.4091 0.2127 0.5465 1
F F52 2 0.4184 0.3863 0.1747 1
F F53 2 0.4619 0.2671 0.6973 1
F F54 2 0.4690 0.5709 0.6713 1
] | 3.592 | 0.288 | 0.5915 | 0.2029 |
MP | FeOF | data_[Fe6O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7462]
_cell_length_b [5.6780]
_cell_length_c [7.7856]
_cell_angle_alpha [85.5683]
_cell_angle_beta [89.8562]
_cell_angle_gamma [89.2536]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeOF]
_chemical_formula_sum '[Fe6 O6 F6]'
_cell_volume [209.1699]
_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
[
Fe Fe0 1 0.0268 0.0007 0.9785 1
Fe Fe1 1 0.4344 0.5053 0.0078 1
Fe Fe2 1 0.5292 0.8419 0.6677 1
Fe Fe3 1 0.5319 0.1801 0.3378 1
Fe Fe4 1 0.9841 0.6543 0.3383 1
Fe Fe5 1 0.9856 0.3202 0.6719 1
O O6 1 0.1915 0.2981 0.8918 1
O O7 1 0.3016 0.4596 0.2404 1
O O8 1 0.3142 0.7987 0.8910 1
O O9 1 0.6939 0.8723 0.4322 1
O O10 1 0.8052 0.0362 0.7667 1
O O11 1 0.8069 0.3733 0.4448 1
F F12 1 0.1901 0.9605 0.2277 1
F F13 1 0.2015 0.6300 0.5712 1
F F14 1 0.2995 0.1276 0.5605 1
F F15 1 0.6976 0.5354 0.7756 1
F F16 1 0.6984 0.2032 0.0986 1
F F17 1 0.8077 0.7027 0.0975 1
] | 1.65 | 0.102 | 0.4135 | 0.0943 |
MP | La12Ge5S28 | data_[La12Ge5S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.3653]
_cell_length_b [11.7687]
_cell_length_c [11.9131]
_cell_angle_alpha [60.4019]
_cell_angle_beta [64.2214]
_cell_angle_gamma [89.9955]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La12Ge5S28]
_chemical_formula_sum '[La12 Ge5 S28]'
_cell_volume [1094.2245]
_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
[
La La0 1 0.1212 0.0136 0.2242 1
La La1 1 0.1316 0.4945 0.2336 1
La La2 1 0.2239 0.2982 0.6558 1
La La3 1 0.2337 0.7943 0.6334 1
La La4 1 0.3463 0.4218 0.8779 1
La La5 1 0.3629 0.9396 0.8714 1
La La6 1 0.6343 0.5457 0.1308 1
La La7 1 0.6552 0.0652 0.1213 1
La La8 1 0.7642 0.6937 0.3641 1
La La9 1 0.7768 0.1878 0.3458 1
La La10 1 0.8737 0.9941 0.7629 1
La La11 1 0.8763 0.4717 0.7778 1
Ge Ge12 1 0.3326 0.6597 0.3348 1
Ge Ge13 1 0.3338 0.1595 0.3322 1
Ge Ge14 1 0.6649 0.2453 0.6666 1
Ge Ge15 1 0.6685 0.7446 0.6667 1
Ge Ge16 1 0.9998 0.7499 0.0003 1
S S17 1 0.0806 0.7860 0.1527 1
S S18 1 0.0923 0.2929 0.1667 1
S S19 1 0.1065 0.5126 0.4776 1
S S20 1 0.1070 0.0110 0.4799 1
S S21 1 0.1523 0.9788 0.7668 1
S S22 1 0.1669 0.5055 0.7409 1
S S23 1 0.2301 0.6823 0.9161 1
S S24 1 0.2586 0.1686 0.9092 1
S S25 1 0.3303 0.3427 0.3408 1
S S26 1 0.3365 0.8508 0.3260 1
S S27 1 0.4140 0.6989 0.1067 1
S S28 1 0.4146 0.1962 0.1071 1
S S29 1 0.4773 0.0436 0.4163 1
S S30 1 0.4802 0.5443 0.4125 1
S S31 1 0.5147 0.7049 0.5957 1
S S32 1 0.5258 0.2123 0.5787 1
S S33 1 0.5849 0.5557 0.8924 1
S S34 1 0.5886 0.0558 0.8938 1
S S35 1 0.6660 0.4309 0.6685 1
S S36 1 0.6674 0.9325 0.6650 1
S S37 1 0.7413 0.3304 0.0922 1
S S38 1 0.7671 0.8219 0.0806 1
S S39 1 0.8319 0.9931 0.2593 1
S S40 1 0.8535 0.5257 0.2300 1
S S41 1 0.8897 0.2458 0.5140 1
S S42 1 0.8959 0.7385 0.5262 1
S S43 1 0.9100 0.2077 0.8316 1
S S44 1 0.9162 0.7135 0.8533 1
] | 0.988 | 0.005 | 0.3127 | 0.0088 |
MP | AlF3 | data_[Al3F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [5.1195]
_cell_length_b [5.1195]
_cell_length_c [6.3495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [AlF3]
_chemical_formula_sum '[Al3 F9]'
_cell_volume [144.1179]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.3333 0.6667 0.6665 1
Al Al1 1 0.0000 0.0000 0.0000 1
F F2 6 0.1587 0.8252 0.8333 1
F F3 3 0.0000 0.4765 0.5000 1
] | 7.426 | 0.003 | 0.7734 | 0.0058 |
MP | LiAg(CO2)2 | data_[Li2Ag2C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.6999]
_cell_length_b [5.5305]
_cell_length_c [10.0292]
_cell_angle_alpha [93.2924]
_cell_angle_beta [91.0180]
_cell_angle_gamma [92.5698]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiAg(CO2)2]
_chemical_formula_sum '[Li2 Ag2 C4 O8]'
_cell_volume [204.6342]
_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 0.0321 0.5783 0.8600 1
Ag Ag1 2 0.3781 0.1071 0.6619 1
C C2 2 0.0870 0.4367 0.4363 1
C C3 2 0.1083 0.0628 0.9446 1
O O4 2 0.0513 0.5371 0.3260 1
O O5 2 0.1575 0.2903 0.9570 1
O O6 2 0.2186 0.9217 0.8507 1
O O7 2 0.2525 0.2441 0.4516 1
] | 2.127 | 0.175 | 0.4688 | 0.1414 |
MP | Na2EuC(OF)3 | data_[Na16Eu8C8O24F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Eu 1.2000 1.8500 1.1985
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.7172]
_cell_length_b [11.0015]
_cell_length_c [14.3870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2EuC(OF)3]
_chemical_formula_sum '[Na16 Eu8 C8 O24 F24]'
_cell_volume [1063.1782]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0550 0.5084 0.1045 1
Na Na1 8 0.2456 0.2198 0.7567 1
Eu Eu2 8 0.0030 0.6865 0.4873 1
C C3 8 0.0003 0.5157 0.3215 1
O O4 8 0.0068 0.0633 0.7565 1
O O5 8 0.0549 0.6271 0.3099 1
O O6 8 0.0679 0.5127 0.5959 1
F F7 8 0.1516 0.1204 0.4817 1
F F8 8 0.1971 0.7166 0.1054 1
F F9 8 0.2081 0.6633 0.9155 1
] | 0.025 | 0.0 | 0.0219 | 0.0 |
MP | EuZr4O9 | data_[Eu2Zr8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.5822]
_cell_length_b [19.0725]
_cell_length_c [5.2525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [EuZr4O9]
_chemical_formula_sum '[Eu2 Zr8 O18]'
_cell_volume [358.8553]
_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
[
Eu Eu0 2 0.0000 0.5000 0.0343 1
Zr Zr1 4 0.0000 0.1116 0.9732 1
Zr Zr2 4 0.0000 0.3036 0.9746 1
O O3 4 0.0000 0.2003 0.2298 1
O O4 4 0.0000 0.2031 0.7288 1
O O5 4 0.0000 0.3900 0.2347 1
O O6 4 0.0000 0.4009 0.7290 1
O O7 2 0.0000 0.0000 0.8679 1
] | 0.206 | 0.092 | 0.1105 | 0.0871 |
MP | YTaOs2 | data_[Y2Ta2Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ta 1.5000 1.4500 0.8200
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.8895]
_cell_length_b [11.6763]
_cell_length_c [16.5237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [YTaOs2]
_chemical_formula_sum '[Y2 Ta2 Os4]'
_cell_volume [1908.0402]
_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 0.0000 0.0000 0.0000 1
Ta Ta1 2 0.0000 0.5000 0.5000 1
Os Os2 4 0.2311 0.5000 0.5000 1
] | 0.125 | 4.149 | 0.0763 | 0.904 |
MP | LiV(CO3)2 | data_[Li2V2C4O12]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.1836]
_cell_length_b [4.6256]
_cell_length_c [7.2245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiV(CO3)2]
_chemical_formula_sum '[Li2 V2 C4 O12]'
_cell_volume [202.5684]
_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 0.3291 0.2938 0.4409 1
V V1 2 0.2308 0.2621 0.9092 1
C C2 2 0.2378 0.7641 0.6369 1
C C3 2 0.2697 0.7827 0.1190 1
O O4 2 0.0910 0.9349 0.1076 1
O O5 2 0.1374 0.9236 0.7402 1
O O6 2 0.2243 0.4809 0.6558 1
O O7 2 0.2857 0.5140 0.1586 1
O O8 2 0.3438 0.8680 0.5176 1
O O9 2 0.4331 0.9291 0.0735 1
] | 2.182 | 0.081 | 0.4746 | 0.079 |
MP | Ba2In2Si3SO10 | data_[Ba8In8Si12S4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [23.3719]
_cell_length_b [5.3845]
_cell_length_c [8.9173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Ba2In2Si3SO10]
_chemical_formula_sum '[Ba8 In8 Si12 S4 O40]'
_cell_volume [1122.2059]
_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 0.0932 0.6272 0.7553 1
Ba Ba1 4 0.2246 0.6419 0.1040 1
In In2 4 0.0649 0.6172 0.2750 1
In In3 4 0.1518 0.0481 0.4348 1
Si Si4 4 0.0122 0.1293 0.4999 1
Si Si5 4 0.1070 0.1199 0.0604 1
Si Si6 4 0.2035 0.1199 0.8099 1
S S7 4 0.1530 0.5058 0.4304 1
O O8 4 0.0112 0.2672 0.6635 1
O O9 4 0.0142 0.3258 0.3611 1
O O10 4 0.0500 0.0161 0.9726 1
O O11 4 0.0636 0.9185 0.4898 1
O O12 4 0.1071 0.4197 0.0798 1
O O13 4 0.1166 0.9530 0.2127 1
O O14 4 0.1605 0.0255 0.9509 1
O O15 4 0.1779 0.9789 0.6603 1
O O16 4 0.2031 0.4197 0.8062 1
O O17 4 0.2355 0.9812 0.3466 1
] | 2.892 | 0.0 | 0.5396 | 0.0 |
MP | Bi2BrClO2 | data_[Bi2Br1Cl1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.9474]
_cell_length_b [3.9474]
_cell_length_c [7.8488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Bi2BrClO2]
_chemical_formula_sum '[Bi2 Br1 Cl1 O2]'
_cell_volume [122.3015]
_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 0.0000 0.0000 0.1670 1
Bi Bi1 1 0.5000 0.5000 0.8425 1
Br Br2 1 0.0000 0.0000 0.6422 1
Cl Cl3 1 0.5000 0.5000 0.3396 1
O O4 2 0.0000 0.5000 0.0043 1
] | 2.346 | 0.01 | 0.491 | 0.0152 |
MP | K2LiMnPCO7 | data_[K4Li2Mn2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3485]
_cell_length_b [7.1108]
_cell_length_c [9.9837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7749]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2LiMnPCO7]
_chemical_formula_sum '[K4 Li2 Mn2 P2 C2 O14]'
_cell_volume [379.5165]
_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 0.2490 0.0172 0.2370 1
Li Li1 2 0.1916 0.7500 0.4953 1
Mn Mn2 2 0.2676 0.2500 0.8744 1
P P3 2 0.2166 0.7500 0.9228 1
C C4 2 0.2537 0.2500 0.5682 1
O O5 4 0.2752 0.5703 0.8407 1
O O6 2 0.0694 0.2500 0.0471 1
O O7 2 0.0979 0.2500 0.6676 1
O O8 2 0.1541 0.2500 0.4476 1
O O9 2 0.3605 0.7500 0.0613 1
O O10 2 0.4931 0.2500 0.5907 1
] | 3.5 | 0.062 | 0.5852 | 0.0643 |
MP | Li3V(PO4)2 | data_[Li6V2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.1417]
_cell_length_b [5.3593]
_cell_length_c [8.5590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3V(PO4)2]
_chemical_formula_sum '[Li6 V2 P4 O16]'
_cell_volume [324.8113]
_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 0.3102 0.7500 0.1625 1
Li Li1 2 0.3608 0.2500 0.4681 1
Li Li2 2 0.3906 0.7500 0.8234 1
V V3 2 0.0291 0.2500 0.2545 1
P P4 2 0.2197 0.7500 0.4554 1
P P5 2 0.2462 0.2500 0.9086 1
O O6 4 0.1779 0.0072 0.8190 1
O O7 4 0.2307 0.5206 0.3420 1
O O8 2 0.0360 0.7500 0.5288 1
O O9 2 0.1659 0.2500 0.0685 1
O O10 2 0.3940 0.7500 0.5807 1
O O11 2 0.4641 0.2500 0.9334 1
] | 1.894 | 0.074 | 0.4432 | 0.0737 |
MP | Li2Ge7O15 | data_[Li8Ge28O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [7.4666]
_cell_length_b [17.0428]
_cell_length_c [9.8843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li2Ge7O15]
_chemical_formula_sum '[Li8 Ge28 O60]'
_cell_volume [1257.7986]
_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 0.2400 0.2500 1
Li Li1 4 0.0000 0.5000 0.0000 1
Ge Ge2 8 0.2140 0.1556 0.9722 1
Ge Ge3 8 0.2141 0.0592 0.2489 1
Ge Ge4 8 0.2169 0.1600 0.5320 1
Ge Ge5 4 0.0000 0.4132 0.2500 1
O O6 8 0.0013 0.1410 0.5956 1
O O7 8 0.1386 0.3307 0.1700 1
O O8 8 0.1425 0.4934 0.1683 1
O O9 8 0.1450 0.4171 0.4087 1
O O10 8 0.1903 0.1491 0.1535 1
O O11 8 0.2002 0.2491 0.4363 1
O O12 8 0.2080 0.4113 0.9117 1
O O13 4 0.0000 0.0158 0.2500 1
] | 3.088 | 0.05 | 0.5551 | 0.0544 |
MP | Y6NiBr10 | data_[Y6Ni1Br10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ni 1.9100 1.3500 0.7400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3421]
_cell_length_b [9.1611]
_cell_length_c [9.1858]
_cell_angle_alpha [108.3826]
_cell_angle_beta [97.0340]
_cell_angle_gamma [105.7781]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Y6NiBr10]
_chemical_formula_sum '[Y6 Ni1 Br10]'
_cell_volume [549.3698]
_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
[
Y Y0 2 0.0260 0.7028 0.9059 1
Y Y1 2 0.1216 0.0430 0.7545 1
Y Y2 2 0.3586 0.1358 0.1774 1
Ni Ni3 1 0.0000 0.0000 0.0000 1
Br Br4 2 0.0866 0.3711 0.8244 1
Br Br5 2 0.2122 0.7384 0.6483 1
Br Br6 2 0.2573 0.0860 0.4625 1
Br Br7 2 0.3604 0.4608 0.2752 1
Br Br8 2 0.4511 0.8211 0.0871 1
] | 0.482 | 0.0 | 0.2001 | 0.0 |
MP | RbNa2B6BrO10 | data_[Rb4Na8B24Br4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.9032]
_cell_length_b [9.7059]
_cell_length_c [8.4712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbNa2B6BrO10]
_chemical_formula_sum '[Rb4 Na8 B24 Br4 O40]'
_cell_volume [1060.8973]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.5000 1
Na Na1 4 0.0000 0.0000 0.0000 1
Na Na2 4 0.2049 0.2500 0.2667 1
B B3 8 0.1904 0.6149 0.2154 1
B B4 8 0.2341 0.0129 0.9627 1
B B5 4 0.0236 0.7500 0.1987 1
B B6 4 0.1714 0.2500 0.8888 1
Br Br7 4 0.0532 0.7500 0.7626 1
O O8 8 0.0765 0.6267 0.1979 1
O O9 8 0.1731 0.1272 0.9930 1
O O10 8 0.2082 0.5018 0.3265 1
O O11 8 0.2420 0.5948 0.0653 1
O O12 4 0.0820 0.2500 0.7862 1
O O13 4 0.2297 0.7500 0.2888 1
] | 5.011 | 0.002 | 0.6737 | 0.0042 |
MP | YZr5O11 | data_[Y1Zr5O11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.5706]
_cell_length_b [3.5778]
_cell_length_c [9.0769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [YZr5O11]
_chemical_formula_sum '[Y1 Zr5 O11]'
_cell_volume [213.3801]
_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
[
Y Y0 1 0.8319 0.5000 0.6663 1
Zr Zr1 1 0.1838 0.5000 0.3323 1
Zr Zr2 1 0.3160 0.0000 0.6670 1
Zr Zr3 1 0.5065 0.5000 0.9951 1
Zr Zr4 1 0.6656 0.0000 0.3290 1
Zr Zr5 1 0.9906 0.0000 0.0014 1
O O6 1 0.0261 0.0000 0.7683 1
O O7 1 0.0343 0.0000 0.2773 1
O O8 1 0.1307 0.5000 0.0685 1
O O9 1 0.1441 0.5000 0.5597 1
O O10 1 0.3696 0.0000 0.9243 1
O O11 1 0.3881 0.0000 0.4387 1
O O12 1 0.4641 0.5000 0.2264 1
O O13 1 0.4788 0.5000 0.7190 1
O O14 1 0.7021 0.0000 0.1018 1
O O15 1 0.7752 0.5000 0.4145 1
O O16 1 0.7952 0.5000 0.9117 1
] | 0.755 | 0.086 | 0.2664 | 0.0827 |
MP | NaZnPO4 | data_[Na12Zn12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8018]
_cell_length_b [8.2687]
_cell_length_c [17.7912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3945]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaZnPO4]
_chemical_formula_sum '[Na12 Zn12 P12 O48]'
_cell_volume [1128.1334]
_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
[
Na Na0 4 0.1444 0.5316 0.4081 1
Na Na1 4 0.2069 0.5311 0.9349 1
Na Na2 4 0.4939 0.0427 0.2525 1
Zn Zn3 4 0.1545 0.7180 0.0926 1
Zn Zn4 4 0.1797 0.2193 0.2651 1
Zn Zn5 4 0.4697 0.2134 0.0788 1
P P6 4 0.1500 0.1736 0.5917 1
P P7 4 0.1903 0.6733 0.7666 1
P P8 4 0.4761 0.6749 0.5785 1
O O9 4 0.0224 0.7329 0.4681 1
O O10 4 0.0746 0.7379 0.2974 1
O O11 4 0.0927 0.6526 0.6668 1
O O12 4 0.1006 0.0053 0.6122 1
O O13 4 0.2402 0.5046 0.8109 1
O O14 4 0.2567 0.2310 0.1772 1
O O15 4 0.2621 0.1521 0.5466 1
O O16 4 0.3235 0.1480 0.8669 1
O O17 4 0.3620 0.7296 0.2961 1
O O18 4 0.3807 0.5093 0.5517 1
O O19 4 0.4085 0.7314 0.1322 1
O O20 4 0.4298 0.7267 0.9950 1
] | 4.066 | 0.008 | 0.6218 | 0.0128 |
MP | BaMgV2CuO8 | data_[Ba8Mg8V16Cu8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Iba2]
_cell_length_a [8.4093]
_cell_length_b [12.7844]
_cell_length_c [12.6362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [45]
_chemical_formula_structural [BaMgV2CuO8]
_chemical_formula_sum '[Ba8 Mg8 V16 Cu8 O64]'
_cell_volume [1358.4905]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1241 0.2499 0.3760 1
Mg Mg1 8 0.1267 0.4179 0.7052 1
V V2 8 0.2479 0.8304 0.1259 1
V V3 4 0.0000 0.0000 0.2962 1
V V4 4 0.0000 0.5000 0.4552 1
Cu Cu5 8 0.1243 0.9162 0.5419 1
O O6 8 0.0958 0.4130 0.8728 1
O O7 8 0.0990 0.0885 0.8777 1
O O8 8 0.1087 0.9063 0.0521 1
O O9 8 0.1167 0.4098 0.1968 1
O O10 8 0.1326 0.0731 0.2174 1
O O11 8 0.1394 0.4282 0.5336 1
O O12 8 0.1532 0.2513 0.0366 1
O O13 8 0.1535 0.2535 0.7133 1
] | 0.129 | 0.035 | 0.0781 | 0.0411 |
MP | KErHSe2O9 | data_[K2Er2H2Se4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
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 [P-1]
_cell_length_a [5.7617]
_cell_length_b [8.6122]
_cell_length_c [9.4036]
_cell_angle_alpha [70.2918]
_cell_angle_beta [84.2574]
_cell_angle_gamma [74.6529]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KErHSe2O9]
_chemical_formula_sum '[K2 Er2 H2 Se4 O18]'
_cell_volume [423.5826]
_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 0.2352 0.7790 0.9834 1
Er Er1 2 0.3559 0.3691 0.3940 1
H H2 2 0.3251 0.1022 0.2609 1
Se Se3 2 0.1132 0.8272 0.3697 1
Se Se4 2 0.2167 0.4488 0.7839 1
O O5 2 0.0656 0.4334 0.2084 1
O O6 2 0.0973 0.0040 0.2255 1
O O7 2 0.1496 0.1805 0.5392 1
O O8 2 0.1993 0.6626 0.3013 1
O O9 2 0.2582 0.2523 0.8992 1
O O10 2 0.2877 0.4665 0.6002 1
O O11 2 0.3136 0.8189 0.4908 1
O O12 2 0.4103 0.5451 0.8232 1
O O13 2 0.4543 0.1572 0.2680 1
] | 0.21 | 0.088 | 0.1121 | 0.0842 |
MP | CsSi2H18C6N | data_[Cs8Si16H144C48N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [13.4228]
_cell_length_b [13.5540]
_cell_length_c [16.1895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CsSi2H18C6N]
_chemical_formula_sum '[Cs8 Si16 H144 C48 N8]'
_cell_volume [2945.4102]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1431 0.5073 0.9358 1
Si Si1 8 0.0058 0.7468 0.0254 1
Si Si2 8 0.1041 0.6286 0.1651 1
H H3 8 0.0061 0.1785 0.6210 1
H H4 8 0.0070 0.0143 0.7250 1
H H5 8 0.0482 0.1006 0.2460 1
H H6 8 0.0608 0.5577 0.3040 1
H H7 8 0.0705 0.1589 0.8553 1
H H8 8 0.0729 0.5962 0.4631 1
H H9 8 0.0798 0.2151 0.1079 1
H H10 8 0.0877 0.7021 0.7282 1
H H11 8 0.1116 0.1112 0.9518 1
H H12 8 0.1230 0.1707 0.5698 1
H H13 8 0.1396 0.6278 0.5547 1
H H14 8 0.1637 0.2227 0.9122 1
H H15 8 0.1641 0.6919 0.4605 1
H H16 8 0.1789 0.7271 0.2815 1
H H17 8 0.2027 0.0268 0.6350 1
H H18 8 0.2084 0.7184 0.6848 1
H H19 8 0.2221 0.0804 0.1186 1
H H20 8 0.2473 0.0379 0.2197 1
C C21 8 0.0231 0.5623 0.2439 1
C C22 8 0.0558 0.2166 0.5773 1
C C23 8 0.0944 0.1796 0.9178 1
C C24 8 0.1053 0.6579 0.4984 1
C C25 8 0.1488 0.7448 0.2199 1
C C26 8 0.2197 0.5478 0.1582 1
N N27 8 0.0466 0.6434 0.0723 1
] | 2.822 | 0.025 | 0.5338 | 0.0315 |
MP | PbO | data_[Pb32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.4060]
_cell_length_b [5.7455]
_cell_length_c [45.9315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [PbO]
_chemical_formula_sum '[Pb32 O32]'
_cell_volume [1426.6469]
_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
[
Pb Pb0 8 0.2206 0.2448 0.1875 1
Pb Pb1 8 0.2206 0.2285 0.5625 1
Pb Pb2 8 0.2207 0.7334 0.6250 1
Pb Pb3 4 0.2203 0.7500 0.0000 1
Pb Pb4 4 0.2211 0.7288 0.2500 1
O O5 8 0.0031 0.0240 0.0938 1
O O6 8 0.0084 0.5183 0.7187 1
O O7 8 0.0105 0.5075 0.1563 1
O O8 8 0.0108 0.0145 0.0312 1
] | 1.537 | 0.001 | 0.3987 | 0.0024 |
MP | Ba6Zr(Zn3S7)2 | data_[Ba24Zr4Zn24S56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [16.5671]
_cell_length_b [16.5671]
_cell_length_c [9.9250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ba6Zr(Zn3S7)2]
_chemical_formula_sum '[Ba24 Zr4 Zn24 S56]'
_cell_volume [2724.1102]
_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 16 0.0000 0.1966 0.2500 1
Ba Ba1 8 0.2295 0.2705 0.5000 1
Zr Zr2 4 0.0000 0.0000 0.0000 1
Zn Zn3 16 0.0895 0.4105 0.3497 1
Zn Zn4 8 0.1173 0.3827 0.0000 1
S S5 16 0.0155 0.3269 0.5000 1
S S6 16 0.1116 0.1123 0.0000 1
S S7 16 0.1688 0.3312 0.2084 1
S S8 4 0.0000 0.0000 0.2500 1
S S9 4 0.0000 0.5000 0.2500 1
] | 1.477 | 0.008 | 0.3905 | 0.0128 |
MP | LiCrPO5 | data_[Li8Cr8P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2664]
_cell_length_b [5.2491]
_cell_length_c [10.5203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiCrPO5]
_chemical_formula_sum '[Li8 Cr8 P8 O40]'
_cell_volume [679.8748]
_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 0.0000 0.0036 0.2500 1
Li Li1 4 0.2500 0.2500 0.0000 1
Cr Cr2 4 0.0000 0.0000 0.0000 1
Cr Cr3 4 0.2500 0.2500 0.5000 1
P P4 8 0.1248 0.4994 0.6861 1
O O5 8 0.0494 0.2647 0.6476 1
O O6 8 0.0618 0.2465 0.1479 1
O O7 8 0.1272 0.0491 0.4666 1
O O8 8 0.1830 0.4970 0.3430 1
O O9 8 0.2049 0.5084 0.1102 1
] | 0.413 | 0.058 | 0.1805 | 0.061 |
MP | CaNd2Ti2ZnO9 | data_[Ca4Nd8Ti8Zn4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4750]
_cell_length_b [5.7226]
_cell_length_c [23.3308]
_cell_angle_alpha [89.9811]
_cell_angle_beta [89.8018]
_cell_angle_gamma [89.7033]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaNd2Ti2ZnO9]
_chemical_formula_sum '[Ca4 Nd8 Ti8 Zn4 O36]'
_cell_volume [730.9684]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0044 0.0609 0.5865 1
Ca Ca1 1 0.0096 0.0589 0.2552 1
Ca Ca2 1 0.5078 0.4491 0.0802 1
Ca Ca3 1 0.5083 0.4489 0.4118 1
Nd Nd4 1 0.0195 0.0612 0.9180 1
Nd Nd5 1 0.4827 0.5624 0.5839 1
Nd Nd6 1 0.4838 0.5637 0.2529 1
Nd Nd7 1 0.4845 0.5619 0.9177 1
Nd Nd8 1 0.5176 0.4395 0.7494 1
Nd Nd9 1 0.9810 0.9368 0.7480 1
Nd Nd10 1 0.9838 0.9282 0.4134 1
Nd Nd11 1 0.9865 0.9293 0.0825 1
Ti Ti12 1 0.0017 0.4999 0.8333 1
Ti Ti13 1 0.4747 0.0127 0.5015 1
Ti Ti14 1 0.4753 0.0137 0.1690 1
Ti Ti15 1 0.4895 0.0033 0.6660 1
Ti Ti16 1 0.5010 0.0080 0.3332 1
Ti Ti17 1 0.5097 0.0044 0.0003 1
Ti Ti18 1 0.9705 0.4812 0.4971 1
Ti Ti19 1 0.9713 0.4811 0.1654 1
Zn Zn20 1 0.5012 0.0000 0.8332 1
Zn Zn21 1 0.9977 0.4896 0.3339 1
Zn Zn22 1 0.9980 0.4940 0.6650 1
Zn Zn23 1 0.9989 0.4949 0.0024 1
O O24 1 0.0976 0.5245 0.4213 1
O O25 1 0.0978 0.5307 0.7525 1
O O26 1 0.0984 0.5251 0.0894 1
O O27 1 0.1909 0.7882 0.8516 1
O O28 1 0.2114 0.8118 0.6490 1
O O29 1 0.2121 0.8116 0.9867 1
O O30 1 0.2134 0.8071 0.5153 1
O O31 1 0.2152 0.8070 0.1836 1
O O32 1 0.2177 0.8113 0.3189 1
O O33 1 0.2956 0.3097 0.8499 1
O O34 1 0.3010 0.2919 0.5163 1
O O35 1 0.3017 0.2922 0.1848 1
O O36 1 0.3137 0.2890 0.9839 1
O O37 1 0.3176 0.2946 0.6500 1
O O38 1 0.3192 0.2920 0.3186 1
O O39 1 0.4021 0.0293 0.7461 1
O O40 1 0.4137 0.0322 0.0865 1
O O41 1 0.4139 0.0294 0.4178 1
O O42 1 0.5923 0.9756 0.5800 1
O O43 1 0.5931 0.9773 0.2487 1
O O44 1 0.5973 0.9712 0.9204 1
O O45 1 0.6876 0.7102 0.6812 1
O O46 1 0.6930 0.7147 0.0185 1
O O47 1 0.6946 0.7139 0.3482 1
O O48 1 0.7079 0.6976 0.4832 1
O O49 1 0.7090 0.6979 0.1517 1
O O50 1 0.7093 0.6924 0.8166 1
O O51 1 0.7897 0.1893 0.6817 1
O O52 1 0.7971 0.1842 0.3476 1
O O53 1 0.7987 0.2027 0.4818 1
O O54 1 0.7991 0.1853 0.0155 1
O O55 1 0.7994 0.2028 0.1501 1
O O56 1 0.8143 0.2105 0.8152 1
O O57 1 0.9041 0.4699 0.9140 1
O O58 1 0.9096 0.4714 0.5778 1
O O59 1 0.9117 0.4718 0.2460 1
] | 2.469 | 0.034 | 0.5027 | 0.0402 |
MP | K2Hg3(GeS4)2 | data_[K8Hg12Ge8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [19.6647]
_cell_length_b [9.8081]
_cell_length_c [8.6925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [K2Hg3(GeS4)2]
_chemical_formula_sum '[K8 Hg12 Ge8 S32]'
_cell_volume [1676.5574]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1153 0.3017 0.1488 1
Hg Hg1 8 0.2462 0.0457 0.3488 1
Hg Hg2 4 0.0000 0.0000 0.0210 1
Ge Ge3 8 0.1371 0.2912 0.6609 1
S S4 8 0.0403 0.2715 0.5181 1
S S5 8 0.1267 0.4819 0.8035 1
S S6 8 0.1326 0.1018 0.8084 1
S S7 8 0.2290 0.2927 0.5177 1
] | 1.552 | 0.0 | 0.4007 | 0.0 |
MP | K2NaNb(OF2)2 | data_[K4Na2Nb2O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.0895]
_cell_length_b [6.0895]
_cell_length_c [8.6578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [K2NaNb(OF2)2]
_chemical_formula_sum '[K4 Na2 Nb2 O4 F8]'
_cell_volume [321.0525]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2500 1
Na Na1 2 0.0000 0.0000 0.5000 1
Nb Nb2 2 0.0000 0.0000 0.0000 1
O O3 4 0.2206 0.7794 0.0000 1
F F4 4 0.0000 0.0000 0.2353 1
F F5 4 0.2368 0.2368 0.0000 1
] | 2.427 | 0.088 | 0.4987 | 0.0842 |
MP | H6CNF | data_[H24C4N4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [9.1591]
_cell_length_b [5.9079]
_cell_length_c [5.3839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [H6CNF]
_chemical_formula_sum '[H24 C4 N4 F4]'
_cell_volume [291.3280]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1346 0.5011 0.5883 1
H H1 8 0.3910 0.0715 0.0838 1
H H2 4 0.1657 0.2430 0.2500 1
H H3 4 0.3496 0.6827 0.7500 1
C C4 4 0.3388 0.0021 0.2500 1
N N5 4 0.1818 0.0614 0.2500 1
F F6 4 0.1457 0.5006 0.2500 1
] | 5.745 | 0.108 | 0.7081 | 0.0985 |
MP | KV5Zn(H8O11)2 | data_[K2V10Zn2H32O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
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 [8.8236]
_cell_length_b [10.9426]
_cell_length_c [11.3039]
_cell_angle_alpha [64.4738]
_cell_angle_beta [75.2157]
_cell_angle_gamma [71.1661]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KV5Zn(H8O11)2]
_chemical_formula_sum '[K2 V10 Zn2 H32 O44]'
_cell_volume [923.5081]
_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 0.3164 0.4167 0.7745 1
V V1 2 0.3028 0.7641 0.7573 1
V V2 2 0.3250 0.9967 0.4780 1
V V3 2 0.3519 0.0515 0.7257 1
V V4 2 0.3627 0.2281 0.1968 1
V V5 2 0.3845 0.2823 0.4461 1
Zn Zn6 2 0.2284 0.7695 0.2081 1
H H7 2 0.0146 0.0152 0.7480 1
H H8 2 0.0198 0.6101 0.0133 1
H H9 2 0.0361 0.3499 0.3751 1
H H10 2 0.0419 0.7623 0.0728 1
H H11 2 0.0473 0.3144 0.6928 1
H H12 2 0.0499 0.6469 0.4229 1
H H13 2 0.0796 0.5040 0.1463 1
H H14 2 0.0922 0.7359 0.5829 1
H H15 2 0.1209 0.8873 0.9701 1
H H16 2 0.1390 0.0026 0.2871 1
H H17 2 0.3167 0.6153 0.4477 1
H H18 2 0.3550 0.5141 0.1877 1
H H19 2 0.3989 0.7443 0.3894 1
H H20 2 0.4017 0.6265 0.0447 1
H H21 2 0.4134 0.9537 0.1202 1
H H22 2 0.4348 0.9032 0.0010 1
O O23 2 0.0015 0.5925 0.1077 1
O O24 2 0.0614 0.6461 0.3338 1
O O25 2 0.0771 0.8436 0.0641 1
O O26 2 0.0774 0.6490 0.5867 1
O O27 2 0.0975 0.9382 0.2706 1
O O28 2 0.1668 0.6748 0.8434 1
O O29 2 0.2044 0.8867 0.5876 1
O O30 2 0.2177 0.9305 0.7964 1
O O31 2 0.2343 0.0956 0.3335 1
O O32 2 0.2525 0.3112 0.0765 1
O O33 2 0.2563 0.1770 0.7803 1
O O34 2 0.2599 0.1357 0.5521 1
O O35 2 0.2775 0.3375 0.3013 1
O O36 2 0.2937 0.3987 0.5124 1
O O37 2 0.3711 0.6755 0.3671 1
O O38 2 0.3840 0.6048 0.1413 1
O O39 2 0.4053 0.8777 0.0984 1
O O40 2 0.4355 0.6596 0.6575 1
O O41 2 0.4561 0.6976 0.8712 1
O O42 2 0.4764 0.8562 0.4107 1
O O43 2 0.4846 0.9038 0.6196 1
O O44 2 0.4937 0.0623 0.1620 1
] | 2.498 | 0.025 | 0.5054 | 0.0315 |
MP | Li3Mn2(SiO4)2 | data_[Li6Mn4Si4O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7349]
_cell_length_b [7.2191]
_cell_length_c [7.2916]
_cell_angle_alpha [97.5944]
_cell_angle_beta [91.5992]
_cell_angle_gamma [90.2753]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Mn2(SiO4)2]
_chemical_formula_sum '[Li6 Mn4 Si4 O16]'
_cell_volume [351.2540]
_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 0.0187 0.8550 0.6545 1
Li Li1 1 0.2304 0.1674 0.8104 1
Li Li2 1 0.2338 0.6709 0.3347 1
Li Li3 1 0.4866 0.3846 0.5954 1
Li Li4 1 0.5194 0.9185 0.0987 1
Li Li5 1 0.9907 0.3228 0.1536 1
Mn Mn6 1 0.4891 0.3493 0.1756 1
Mn Mn7 1 0.5231 0.8001 0.6321 1
Mn Mn8 1 0.9624 0.4242 0.6025 1
Mn Mn9 1 0.9981 0.8769 0.0520 1
Si Si10 1 0.2406 0.0813 0.4025 1
Si Si11 1 0.2469 0.5977 0.9209 1
Si Si12 1 0.7473 0.1564 0.8414 1
Si Si13 1 0.7638 0.6869 0.3438 1
O O14 1 0.0280 0.6577 0.8330 1
O O15 1 0.0458 0.0709 0.2532 1
O O16 1 0.2141 0.2620 0.5656 1
O O17 1 0.2438 0.3949 0.9995 1
O O18 1 0.2552 0.8936 0.5113 1
O O19 1 0.2685 0.7653 0.0983 1
O O20 1 0.4142 0.6092 0.7663 1
O O21 1 0.4406 0.1165 0.2918 1
O O22 1 0.5463 0.5853 0.3932 1
O O23 1 0.5559 0.0017 0.8328 1
O O24 1 0.7299 0.2754 0.6677 1
O O25 1 0.7346 0.2900 0.0381 1
O O26 1 0.7530 0.7714 0.1489 1
O O27 1 0.7702 0.8490 0.5268 1
O O28 1 0.9579 0.5503 0.3592 1
O O29 1 0.9666 0.0494 0.8546 1
] | 1.061 | 0.079 | 0.3257 | 0.0775 |
MP | Rb2Al2B2O7 | data_[Rb8Al8B8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0102]
_cell_length_b [7.6672]
_cell_length_c [12.0756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0648]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Al2B2O7]
_chemical_formula_sum '[Rb8 Al8 B8 O28]'
_cell_volume [809.2185]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0346 0.6397 0.1277 1
Rb Rb1 4 0.4566 0.1332 0.8527 1
Al Al2 4 0.1850 0.0828 0.1341 1
Al Al3 4 0.3419 0.6235 0.8782 1
B B4 4 0.1557 0.5887 0.4117 1
B B5 4 0.3186 0.1160 0.5621 1
O O6 4 0.0063 0.5422 0.3614 1
O O7 4 0.2027 0.1915 0.6037 1
O O8 4 0.2293 0.5386 0.5208 1
O O9 4 0.2367 0.6800 0.3465 1
O O10 4 0.2819 0.5305 0.9948 1
O O11 4 0.3078 0.0191 0.2625 1
O O12 4 0.4632 0.1879 0.5886 1
] | 4.179 | 0.0 | 0.6285 | 0.0 |
MP | Li14V9(P2O7)8 | data_[Li14V9P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.7649]
_cell_length_b [10.8701]
_cell_length_c [12.6309]
_cell_angle_alpha [113.4240]
_cell_angle_beta [95.5413]
_cell_angle_gamma [107.9109]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li14V9(P2O7)8]
_chemical_formula_sum '[Li14 V9 P16 O56]'
_cell_volume [1133.2474]
_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 0.0477 0.4602 0.0883 1
Li Li1 2 0.0696 0.4623 0.5878 1
Li Li2 2 0.1338 0.8304 0.3210 1
Li Li3 2 0.1484 0.1297 0.1102 1
Li Li4 2 0.3678 0.6836 0.1832 1
Li Li5 2 0.4262 0.0386 0.9070 1
Li Li6 2 0.4524 0.0363 0.4105 1
V V7 2 0.0627 0.0594 0.8026 1
V V8 2 0.1984 0.8026 0.5772 1
V V9 2 0.2997 0.6955 0.9235 1
V V10 2 0.4333 0.4380 0.7051 1
V V11 1 0.5000 0.5000 0.5000 1
P P12 2 0.0284 0.7195 0.7704 1
P P13 2 0.1493 0.1922 0.4868 1
P P14 2 0.1878 0.4011 0.8641 1
P P15 2 0.2320 0.5444 0.3396 1
P P16 2 0.2721 0.9546 0.1614 1
P P17 2 0.3070 0.0967 0.6352 1
P P18 2 0.3583 0.3134 0.0105 1
P P19 2 0.4707 0.7779 0.7285 1
O O20 2 0.0244 0.2474 0.5192 1
O O21 2 0.0411 0.8755 0.8311 1
O O22 2 0.0558 0.2585 0.7976 1
O O23 2 0.0792 0.6665 0.8565 1
O O24 2 0.0931 0.6766 0.6615 1
O O25 2 0.1071 0.0634 0.3657 1
O O26 2 0.1134 0.9306 0.1109 1
O O27 2 0.1523 0.3679 0.2734 1
O O28 2 0.1538 0.5934 0.4388 1
O O29 2 0.1567 0.5156 0.9705 1
O O30 2 0.1734 0.1297 0.5838 1
O O31 2 0.2097 0.6010 0.2486 1
O O32 2 0.2140 0.1870 0.9872 1
O O33 2 0.2435 0.0249 0.7131 1
O O34 2 0.2498 0.4731 0.7858 1
O O35 2 0.2979 0.9023 0.2551 1
O O36 2 0.2980 0.3186 0.5171 1
O O37 2 0.3254 0.3714 0.9134 1
O O38 2 0.3392 0.9820 0.5294 1
O O39 2 0.3495 0.1340 0.2235 1
O O40 2 0.3533 0.9054 0.0644 1
O O41 2 0.3940 0.5721 0.3896 1
O O42 2 0.4004 0.4420 0.1318 1
O O43 2 0.4044 0.8179 0.8363 1
O O44 2 0.4219 0.8316 0.6423 1
O O45 2 0.4410 0.2381 0.7033 1
O O46 2 0.4509 0.6183 0.6661 1
O O47 2 0.4833 0.2596 0.9758 1
] | 2.53 | 0.047 | 0.5083 | 0.0518 |
MP | Cs2NaUCl6 | data_[Cs8Na4U4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0814]
_cell_length_b [11.0814]
_cell_length_c [11.0814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaUCl6]
_chemical_formula_sum '[Cs8 Na4 U4 Cl24]'
_cell_volume [1360.7821]
_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
Na Na1 4 0.0000 0.0000 0.5000 1
U U2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2469 1
] | 0.5 | 0.0 | 0.205 | 0.0 |
Subsets and Splits
No saved queries yet
Save your SQL queries to embed, download, and access them later. Queries will appear here once saved.