Database
stringclasses 1
value | Reduced Formula
stringlengths 1
22
| CIF
stringlengths 841
6.86k
| Bandgap (eV)
stringlengths 3
5
| norm_Bandgap
stringlengths 3
22
|
|---|---|---|---|---|
MP | NaAgO | data_[Na8Ag8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [9.6344]
_cell_length_b [9.6344]
_cell_length_c [4.6861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [NaAgO]
_chemical_formula_sum '[Na8 Ag8 O8]'
_cell_volume [434.9688]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.1603 0.7531 1
Ag Ag1 8 0.1561 0.3439 0.2500 1
O O2 8 0.0000 0.1912 0.2541 1
] | 1.258 | 0.13877551020408163 |
MP | K2VOF4 | data_[K8V4O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.5545]
_cell_length_b [11.6826]
_cell_length_c [5.7608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [K2VOF4]
_chemical_formula_sum '[K8 V4 O4 F16]'
_cell_volume [508.4309]
_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 0.0117 0.2250 0.7597 1
K K1 4 0.1684 0.4115 0.2598 1
V V2 4 0.1824 0.0654 0.2390 1
O O3 4 0.1871 0.6132 0.5292 1
F F4 4 0.0058 0.0001 0.5336 1
F F5 4 0.0285 0.1958 0.2775 1
F F6 4 0.1799 0.6112 0.0059 1
F F7 4 0.2250 0.4086 0.7725 1
] | 2.79 | 0.3077771649200221 |
MP | Sb2H24C6(NCl3)3 | data_[Sb4H48C12N6Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.7109]
_cell_length_b [9.3542]
_cell_length_c [14.6956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Sb2H24C6(NCl3)3]
_chemical_formula_sum '[Sb4 H48 C12 N6 Cl18]'
_cell_volume [1327.7201]
_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
[
Sb Sb0 2 0.3259 0.2999 0.1608 1
Sb Sb1 2 0.9988 0.1966 0.4971 1
H H2 2 0.0392 0.1427 0.7964 1
H H3 2 0.0912 0.3991 0.8048 1
H H4 2 0.1300 0.1193 0.9000 1
H H5 2 0.1742 0.3674 0.9175 1
H H6 2 0.2415 0.2328 0.7334 1
H H7 2 0.2672 0.0551 0.7795 1
H H8 2 0.3365 0.2079 0.8433 1
H H9 2 0.3834 0.2630 0.5816 1
H H10 2 0.3885 0.1354 0.4350 1
H H11 2 0.4993 0.0336 0.5775 1
H H12 2 0.5277 0.2433 0.6678 1
H H13 2 0.5370 0.0282 0.4164 1
H H14 2 0.5453 0.3456 0.5660 1
H H15 2 0.5515 0.2185 0.4189 1
H H16 2 0.6474 0.1128 0.5615 1
H H17 2 0.7131 0.4902 0.1462 1
H H18 2 0.7219 0.2641 0.2246 1
H H19 2 0.7700 0.2650 0.0670 1
H H20 2 0.7765 0.4883 0.7647 1
H H21 2 0.8613 0.1261 0.1332 1
H H22 2 0.8908 0.2859 0.2602 1
H H23 2 0.8946 0.4890 0.6775 1
H H24 2 0.9498 0.2873 0.1061 1
H H25 2 0.9920 0.3360 0.8940 1
C C26 2 0.0920 0.3320 0.8658 1
C C27 2 0.2511 0.1678 0.7956 1
C C28 2 0.4961 0.2530 0.5945 1
C C29 2 0.5014 0.1261 0.4470 1
C C30 2 0.7983 0.4676 0.1988 1
C C31 2 0.8514 0.2415 0.1221 1
N N32 2 0.1210 0.1816 0.8402 1
N N33 2 0.5407 0.1224 0.5477 1
N N34 2 0.8134 0.3097 0.2077 1
Cl Cl35 2 0.0943 0.2276 0.3340 1
Cl Cl36 2 0.1594 0.4907 0.6096 1
Cl Cl37 2 0.1966 0.0350 0.0335 1
Cl Cl38 2 0.4527 0.4628 0.2678 1
Cl Cl39 2 0.4550 0.3529 0.0320 1
Cl Cl40 2 0.5253 0.1095 0.2094 1
Cl Cl41 2 0.8185 0.3807 0.4491 1
Cl Cl42 2 0.8491 0.0080 0.4286 1
Cl Cl43 2 0.8784 0.1584 0.6500 1
] | 3.194 | 0.3523441809156095 |
MP | Li3Fe(BO3)2 | data_[Li6Fe2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2235]
_cell_length_b [6.8839]
_cell_length_c [7.8745]
_cell_angle_alpha [71.9541]
_cell_angle_beta [83.4214]
_cell_angle_gamma [88.3852]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Fe(BO3)2]
_chemical_formula_sum '[Li6 Fe2 B4 O12]'
_cell_volume [267.4456]
_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 0.0101 0.2591 0.2670 1
Li Li1 2 0.2358 0.4006 0.7818 1
Li Li2 2 0.3005 0.5613 0.4114 1
Fe Fe3 2 0.4171 0.0017 0.8054 1
B B4 2 0.2456 0.7035 0.0798 1
B B5 2 0.4267 0.2194 0.4423 1
O O6 2 0.1287 0.5477 0.2124 1
O O7 2 0.1428 0.8076 0.9214 1
O O8 2 0.2745 0.2046 0.6068 1
O O9 2 0.3402 0.1101 0.3361 1
O O10 2 0.3687 0.6496 0.6099 1
O O11 2 0.4896 0.7851 0.0923 1
] | 2.52 | 0.277992277992278 |
MP | Tm2MgSe4 | data_[Tm8Mg4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.0341]
_cell_length_b [3.9677]
_cell_length_c [13.8738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tm2MgSe4]
_chemical_formula_sum '[Tm8 Mg4 Se16]'
_cell_volume [717.4812]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.1138 0.2500 0.9243 1
Tm Tm1 4 0.1442 0.2500 0.2979 1
Mg Mg2 4 0.1159 0.7500 0.5576 1
Se Se3 4 0.0152 0.7500 0.3859 1
Se Se4 4 0.0310 0.2500 0.1192 1
Se Se5 4 0.2193 0.2500 0.7480 1
Se Se6 4 0.2433 0.2500 0.4848 1
] | 1.578 | 0.1740761169332598 |
MP | Ba3Sc2N4 | data_[Ba12Sc8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.6645]
_cell_length_b [9.8861]
_cell_length_c [6.5723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3Sc2N4]
_chemical_formula_sum '[Ba12 Sc8 N16]'
_cell_volume [756.3701]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1140 0.1656 0.0802 1
Ba Ba1 4 0.0000 0.4147 0.7500 1
Sc Sc2 8 0.2272 0.3886 0.4252 1
N N3 8 0.1202 0.2239 0.4995 1
N N4 8 0.1918 0.4366 0.1080 1
] | 1.549 | 0.17087699944842802 |
MP | K3NO4 | data_[K12N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.0140]
_cell_length_b [8.0816]
_cell_length_c [5.7857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K3NO4]
_chemical_formula_sum '[K12 N4 O16]'
_cell_volume [514.9934]
_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 0.1445 0.0087 0.8268 1
K K1 4 0.0672 0.2500 0.3748 1
N N2 4 0.1164 0.7500 0.2136 1
O O3 8 0.1083 0.6073 0.3506 1
O O4 4 0.0205 0.7500 0.0513 1
O O5 4 0.2274 0.7500 0.0933 1
] | 3.656 | 0.4033094318808605 |
MP | Ba2TaMnO6 | data_[Ba4Ta2Mn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.6604]
_cell_length_b [5.6604]
_cell_length_c [8.6986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba2TaMnO6]
_chemical_formula_sum '[Ba4 Ta2 Mn2 O12]'
_cell_volume [278.7053]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.5000 0.2500 1
Ta Ta1 2 0.0000 0.0000 0.0000 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2470 0.7530 0.5000 1
O O4 4 0.0000 0.0000 0.2288 1
] | 1.169 | 0.12895752895752896 |
MP | AlH18(BrO6)3 | data_[Al2H36Br6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.5219]
_cell_length_b [10.9944]
_cell_length_c [12.6421]
_cell_angle_alpha [110.8388]
_cell_angle_beta [107.5686]
_cell_angle_gamma [100.8101]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlH18(BrO6)3]
_chemical_formula_sum '[Al2 H36 Br6 O36]'
_cell_volume [1229.5894]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.2123 0.7340 0.9079 1
H H1 2 0.0148 0.8609 0.7470 1
H H2 2 0.1345 0.2799 0.6126 1
H H3 2 0.1555 0.5287 0.2573 1
H H4 2 0.1927 0.8977 0.4774 1
H H5 2 0.2368 0.4954 0.9244 1
H H6 2 0.2675 0.7823 0.2973 1
H H7 2 0.3056 0.0432 0.5548 1
H H8 2 0.3203 0.6256 0.7631 1
H H9 2 0.3296 0.8993 0.6597 1
H H10 2 0.3400 0.2314 0.2516 1
H H11 2 0.3448 0.7807 0.7736 1
H H12 2 0.3775 0.2479 0.8629 1
H H13 2 0.3836 0.6311 0.9984 1
H H14 2 0.3981 0.2746 0.2445 1
H H15 2 0.4086 0.3077 0.7196 1
H H16 2 0.4193 0.1336 0.8980 1
H H17 2 0.4463 0.4485 0.8274 1
H H18 2 0.4801 0.9258 0.7630 1
Br Br19 2 0.0278 0.4961 0.3688 1
Br Br20 2 0.3190 0.9795 0.0304 1
Br Br21 2 0.3928 0.5673 0.3325 1
O O22 2 0.0543 0.6928 0.7850 1
O O23 2 0.0548 0.9444 0.7381 1
O O24 2 0.0635 0.1913 0.5472 1
O O25 2 0.0684 0.0503 0.3559 1
O O26 2 0.0995 0.6545 0.5102 1
O O27 2 0.1387 0.1705 0.4532 1
O O28 2 0.1533 0.7768 0.0320 1
O O29 2 0.1697 0.7687 0.2933 1
O O30 2 0.2171 0.5045 0.2118 1
O O31 2 0.2635 0.9609 0.5610 1
O O32 2 0.2813 0.5896 0.9408 1
O O33 2 0.2897 0.4196 0.4710 1
O O34 2 0.3308 0.7181 0.8185 1
O O35 2 0.3454 0.4806 0.5862 1
O O36 2 0.3684 0.3618 0.7753 1
O O37 2 0.3792 0.8760 0.7272 1
O O38 2 0.4438 0.2335 0.9275 1
O O39 2 0.4794 0.7311 0.3611 1
] | 0.118 | 0.013017098731384446 |
MP | Mn2PO5 | data_[Mn16P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3562]
_cell_length_b [6.6667]
_cell_length_c [9.8446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn2PO5]
_chemical_formula_sum '[Mn16 P8 O40]'
_cell_volume [748.9610]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.0401 0.2565 0.4784 1
Mn Mn1 8 0.1361 0.3917 0.8344 1
P P2 8 0.1821 0.0866 0.3093 1
O O3 8 0.0141 0.4033 0.8852 1
O O4 8 0.0858 0.0200 0.1417 1
O O5 8 0.1339 0.2728 0.3524 1
O O6 8 0.2052 0.3581 0.6923 1
O O7 8 0.2110 0.0820 0.9331 1
] | 0.509 | 0.056150027578599014 |
MP | Cs2Mg2(MoO4)3 | data_[Cs8Mg8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [11.0707]
_cell_length_b [11.0707]
_cell_length_c [11.0707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Cs2Mg2(MoO4)3]
_chemical_formula_sum '[Cs8 Mg8 Mo12 O48]'
_cell_volume [1356.8452]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0496 0.0496 0.0496 1
Cs Cs1 4 0.1813 0.3187 0.6813 1
Mg Mg2 4 0.1033 0.8967 0.3967 1
Mg Mg3 4 0.1636 0.6636 0.8364 1
Mo Mo4 12 0.0213 0.2121 0.3761 1
O O5 12 0.0131 0.5640 0.7696 1
O O6 12 0.0165 0.0561 0.3309 1
O O7 12 0.0482 0.8053 0.2375 1
O O8 12 0.1000 0.8258 0.7594 1
] | 4.271 | 0.47115278543849975 |
MP | LaMoN3 | data_[La6Mo6N18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.7276]
_cell_length_b [5.7276]
_cell_length_c [14.0786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [LaMoN3]
_chemical_formula_sum '[La6 Mo6 N18]'
_cell_volume [399.9733]
_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
[
La La0 6 0.0000 0.0000 0.2397 1
Mo Mo1 6 0.0000 0.0000 0.4884 1
N N2 18 0.1087 0.3341 0.0967 1
] | 1.151 | 0.1269718698290127 |
MP | KLiMg30O31 | data_[K1Li1Mg30O31]
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
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [8.5552]
_cell_length_b [8.6454]
_cell_length_c [8.5750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [KLiMg30O31]
_chemical_formula_sum '[K1 Li1 Mg30 O31]'
_cell_volume [634.2408]
_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
[
K K0 1 0.0000 0.0000 0.9956 1
Li Li1 1 0.5000 0.0000 0.9761 1
Mg Mg2 4 0.2508 0.2490 0.4995 1
Mg Mg3 4 0.2556 0.2483 0.0014 1
Mg Mg4 2 0.0000 0.2515 0.7495 1
Mg Mg5 2 0.0000 0.2547 0.2498 1
Mg Mg6 2 0.2313 0.0000 0.2471 1
Mg Mg7 2 0.2471 0.5000 0.2488 1
Mg Mg8 2 0.2494 0.5000 0.7514 1
Mg Mg9 2 0.2536 0.0000 0.7550 1
Mg Mg10 2 0.5000 0.2481 0.7569 1
Mg Mg11 2 0.5000 0.2706 0.2449 1
Mg Mg12 1 0.0000 0.0000 0.5001 1
Mg Mg13 1 0.0000 0.5000 0.5012 1
Mg Mg14 1 0.0000 0.5000 0.9984 1
Mg Mg15 1 0.5000 0.0000 0.5196 1
Mg Mg16 1 0.5000 0.5000 0.5027 1
Mg Mg17 1 0.5000 0.5000 0.9955 1
O O18 4 0.2511 0.2474 0.7500 1
O O19 4 0.2546 0.2464 0.2508 1
O O20 2 0.0000 0.2533 0.4983 1
O O21 2 0.0000 0.2728 0.0022 1
O O22 2 0.2525 0.5000 0.4992 1
O O23 2 0.2535 0.5000 0.0011 1
O O24 2 0.2615 0.0000 0.4906 1
O O25 2 0.2806 0.0000 0.0135 1
O O26 2 0.5000 0.2448 0.4925 1
O O27 2 0.5000 0.2624 0.0031 1
O O28 1 0.0000 0.0000 0.2727 1
O O29 1 0.0000 0.0000 0.7247 1
O O30 1 0.0000 0.5000 0.2555 1
O O31 1 0.0000 0.5000 0.7451 1
O O32 1 0.5000 0.0000 0.7474 1
O O33 1 0.5000 0.5000 0.2543 1
O O34 1 0.5000 0.5000 0.7459 1
] | 2.416 | 0.2665195808052951 |
MP | ScRe4H8NO20 | data_[Sc2Re8H16N2O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Re 1.9000 1.3500 0.7125
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 [P-4n2]
_cell_length_a [12.2247]
_cell_length_b [12.2247]
_cell_length_c [6.2053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [ScRe4H8NO20]
_chemical_formula_sum '[Sc2 Re8 H16 N2 O40]'
_cell_volume [927.3471]
_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
[
Sc Sc0 2 0.0000 0.5000 0.7500 1
Re Re1 8 0.0949 0.7756 0.4787 1
H H2 8 0.0112 0.2858 0.9306 1
H H3 8 0.1321 0.3327 0.9623 1
N N4 2 0.0000 0.0000 0.0000 1
O O5 8 0.0216 0.8591 0.6558 1
O O6 8 0.0546 0.3538 0.9302 1
O O7 8 0.0555 0.7984 0.2128 1
O O8 8 0.0608 0.6389 0.5460 1
O O9 8 0.2038 0.2362 0.4883 1
] | 3.156 | 0.3481522338665196 |
MP | MgAsO8 | data_[Mg8As8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.9653]
_cell_length_b [10.5528]
_cell_length_c [16.9123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [MgAsO8]
_chemical_formula_sum '[Mg8 As8 O64]'
_cell_volume [1243.1132]
_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 0.1377 0.0070 0.3584 1
As As1 8 0.0247 0.6985 0.4128 1
O O2 8 0.0022 0.2358 0.8212 1
O O3 8 0.0415 0.6612 0.8633 1
O O4 8 0.0551 0.6424 0.1830 1
O O5 8 0.0763 0.0175 0.4840 1
O O6 8 0.1140 0.5820 0.3527 1
O O7 8 0.1189 0.6567 0.7034 1
O O8 8 0.1455 0.6893 0.5030 1
O O9 8 0.2125 0.1533 0.0676 1
] | 0.332 | 0.03662437948152234 |
MP | Er2SeO2 | data_[Er2Se1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8069]
_cell_length_b [3.8069]
_cell_length_c [6.7819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Er2SeO2]
_chemical_formula_sum '[Er2 Se1 O2]'
_cell_volume [85.1187]
_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
[
Er Er0 2 0.3333 0.6667 0.2916 1
Se Se1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.6256 1
] | 2.174 | 0.2398234969663541 |
MP | Ge3Ir2Se3 | data_[Ge36Ir24Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Ir 2.2000 1.3500 0.7650
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.2668]
_cell_length_b [12.2668]
_cell_length_c [15.0900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ge3Ir2Se3]
_chemical_formula_sum '[Ge36 Ir24 Se36]'
_cell_volume [1966.4285]
_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
[
Ge Ge0 18 0.0096 0.1715 0.8403 1
Ge Ge1 18 0.0611 0.6050 0.1073 1
Ir Ir2 18 0.0012 0.4976 0.2498 1
Ir Ir3 6 0.0000 0.0000 0.2471 1
Se Se4 18 0.0235 0.1865 0.3338 1
Se Se5 18 0.0505 0.5973 0.5969 1
] | 0.589 | 0.06497517926089355 |
MP | Tl2SnCl6 | data_[Tl8Sn4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.2627]
_cell_length_b [10.2627]
_cell_length_c [10.2627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Tl2SnCl6]
_chemical_formula_sum '[Tl8 Sn4 Cl24]'
_cell_volume [1080.9042]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.2500 0.2500 0.2500 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2405 1
] | 2.481 | 0.2736900165471594 |
MP | H6N4O9 | data_[H12N8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.5385]
_cell_length_b [13.7194]
_cell_length_c [6.9436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2992]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H6N4O9]
_chemical_formula_sum '[H12 N8 O18]'
_cell_volume [431.6299]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0869 0.0559 0.1212 1
H H1 2 0.0963 0.1353 0.6940 1
H H2 2 0.1907 0.0209 0.5015 1
H H3 2 0.2296 0.8625 0.9166 1
H H4 2 0.3468 0.4585 0.1774 1
H H5 2 0.4376 0.4275 0.6325 1
N N6 2 0.1274 0.2717 0.7579 1
N N7 2 0.1646 0.9890 0.0725 1
N N8 2 0.1920 0.4791 0.4205 1
N N9 2 0.3693 0.7441 0.7912 1
O O10 2 0.0006 0.5550 0.4791 1
O O11 2 0.0985 0.7861 0.3422 1
O O12 2 0.2148 0.6965 0.8946 1
O O13 2 0.2236 0.1777 0.7864 1
O O14 2 0.2873 0.3336 0.8414 1
O O15 2 0.2894 0.5177 0.2462 1
O O16 2 0.3383 0.8476 0.7999 1
O O17 2 0.4505 0.4873 0.5550 1
O O18 2 0.4525 0.2177 0.3216 1
] | 1.923 | 0.212134583563155 |
MP | Eu2ErTaO6 | data_[Eu8Er4Ta4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Er 1.2400 1.7500 1.0300
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3496]
_cell_length_b [8.3496]
_cell_length_c [8.3496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Eu2ErTaO6]
_chemical_formula_sum '[Eu8 Er4 Ta4 O24]'
_cell_volume [582.1000]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 8 0.2500 0.2500 0.2500 1
Er Er1 4 0.0000 0.0000 0.5000 1
Ta Ta2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2384 1
] | 0.636 | 0.07015995587424159 |
MP | C5N4 | data_[C30N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [9.0942]
_cell_length_b [9.0942]
_cell_length_c [11.6685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [C5N4]
_chemical_formula_sum '[C30 N24]'
_cell_volume [835.7464]
_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
[
C C0 18 0.1645 0.0246 0.9578 1
C C1 6 0.0000 0.0000 0.1267 1
C C2 6 0.0000 0.0000 0.4998 1
N N3 18 0.0838 0.7116 0.0924 1
N N4 6 0.0000 0.0000 0.2262 1
] | 5.889 | 0.6496414782129069 |
MP | Li5SbS | data_[Li20Sb4S4]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [4.8575]
_cell_length_b [16.6976]
_cell_length_c [6.2014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li5SbS]
_chemical_formula_sum '[Li20 Sb4 S4]'
_cell_volume [502.7734]
_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 0.0066 0.1910 0.4948 1
Li Li1 8 0.2159 0.0376 0.0894 1
Li Li2 4 0.0000 0.3642 0.2500 1
Sb Sb3 4 0.0000 0.3331 0.7500 1
S S4 4 0.0000 0.0750 0.7500 1
] | 1.08 | 0.11913954771097629 |
MP | KBa2As5 | data_[K12Ba24As60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.6848]
_cell_length_b [23.7522]
_cell_length_c [11.6800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3427]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KBa2As5]
_chemical_formula_sum '[K12 Ba24 As60]'
_cell_volume [2964.1965]
_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
[
K K0 4 0.0086 0.1662 0.6480 1
K K1 4 0.3280 0.1637 0.1481 1
K K2 2 0.3189 0.5000 0.1488 1
K K3 2 0.4340 0.0000 0.2706 1
Ba Ba4 4 0.0634 0.3340 0.4510 1
Ba Ba5 4 0.2713 0.3320 0.9530 1
Ba Ba6 4 0.3996 0.1692 0.7725 1
Ba Ba7 4 0.4329 0.3334 0.2650 1
Ba Ba8 2 0.0033 0.5000 0.6440 1
Ba Ba9 2 0.0667 0.0000 0.4544 1
Ba Ba10 2 0.2739 0.0000 0.9651 1
Ba Ba11 2 0.4055 0.5000 0.7761 1
As As12 4 0.0149 0.0841 0.0115 1
As As13 4 0.0202 0.2477 0.0126 1
As As14 4 0.0225 0.4155 0.0022 1
As As15 4 0.1192 0.1655 0.9221 1
As As16 4 0.1261 0.0543 0.1921 1
As As17 4 0.1322 0.3863 0.1875 1
As As18 4 0.1354 0.2786 0.1914 1
As As19 4 0.1990 0.2801 0.6917 1
As As20 4 0.2006 0.3891 0.6953 1
As As21 4 0.2062 0.0546 0.7007 1
As As22 4 0.2116 0.1686 0.4223 1
As As23 4 0.3101 0.0873 0.5172 1
As As24 4 0.3140 0.2496 0.5134 1
As As25 4 0.3150 0.4184 0.5156 1
As As26 2 0.1217 0.5000 0.9193 1
As As27 2 0.2128 0.5000 0.4246 1
] | 0.312 | 0.03441809156094871 |
MP | Ba2GaBiSe5 | data_[Ba8Ga4Bi4Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8413]
_cell_length_b [9.2901]
_cell_length_c [9.4513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2GaBiSe5]
_chemical_formula_sum '[Ba8 Ga4 Bi4 Se20]'
_cell_volume [1127.5073]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1755 0.5075 0.8809 1
Ga Ga1 4 0.0970 0.2500 0.1682 1
Bi Bi2 4 0.0222 0.2500 0.5288 1
Se Se3 8 0.0594 0.0416 0.3219 1
Se Se4 4 0.0087 0.7500 0.0379 1
Se Se5 4 0.2185 0.7500 0.6096 1
Se Se6 4 0.2219 0.2500 0.6243 1
] | 1.751 | 0.19316050744622174 |
MP | Cd2Ru(CN)6 | data_[Cd2Ru1C6N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [6.4495]
_cell_length_b [6.4495]
_cell_length_c [6.6353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Cd2Ru(CN)6]
_chemical_formula_sum '[Cd2 Ru1 C6 N6]'
_cell_volume [239.0224]
_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 2 0.3333 0.6667 0.5000 1
Ru Ru1 1 0.0000 0.0000 0.0000 1
C C2 6 0.0000 0.2474 0.1840 1
N N3 6 0.0000 0.3839 0.3035 1
] | 2.644 | 0.29167126309983454 |
MP | Sb2TeF14 | data_[Sb8Te4F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6111]
_cell_length_b [14.5654]
_cell_length_c [10.0029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb2TeF14]
_chemical_formula_sum '[Sb8 Te4 F56]'
_cell_volume [1108.5250]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0973 0.5557 0.2586 1
Sb Sb1 4 0.3338 0.6083 0.7694 1
Te Te2 4 0.2169 0.2303 0.5262 1
F F3 4 0.0193 0.0982 0.4033 1
F F4 4 0.0350 0.1492 0.1488 1
F F5 4 0.1008 0.2138 0.8793 1
F F6 4 0.1229 0.5232 0.7167 1
F F7 4 0.1685 0.6839 0.8578 1
F F8 4 0.1729 0.5060 0.4239 1
F F9 4 0.1826 0.0474 0.6624 1
F F10 4 0.2867 0.6744 0.6102 1
F F11 4 0.2927 0.6321 0.2344 1
F F12 4 0.3566 0.5386 0.9281 1
F F13 4 0.3649 0.1681 0.0402 1
F F14 4 0.3676 0.1718 0.4087 1
F F15 4 0.4618 0.1839 0.6830 1
F F16 4 0.4707 0.5229 0.6759 1
] | 3.965 | 0.43739658025372313 |
MP | CeSe2 | data_[Ce32Se64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [32.4886]
_cell_length_b [31.6149]
_cell_length_c [8.9144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce32 Se64]'
_cell_volume [9055.6824]
_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
[
Ce Ce0 8 0.1753 0.0747 0.7898 1
Ce Ce1 8 0.1793 0.4245 0.1358 1
Ce Ce2 8 0.2483 0.1903 0.5849 1
Ce Ce3 4 0.0603 0.0000 0.9590 1
Ce Ce4 4 0.0607 0.5000 0.9624 1
Se Se5 8 0.1064 0.0716 0.9324 1
Se Se6 8 0.1074 0.4286 0.9368 1
Se Se7 8 0.1782 0.1443 0.6098 1
Se Se8 8 0.1816 0.3564 0.3228 1
Se Se9 8 0.2483 0.0785 0.9848 1
Se Se10 8 0.2499 0.2285 0.3112 1
Se Se11 4 0.0177 0.0000 0.2014 1
Se Se12 4 0.0180 0.5000 0.2014 1
Se Se13 4 0.1738 0.0000 0.6347 1
Se Se14 4 0.1758 0.5000 0.2859 1
] | 0.927 | 0.10226144511858799 |
MP | Mo3W(SeS3)2 | data_[Mo3W1Se2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2217]
_cell_length_b [3.2217]
_cell_length_c [37.1270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mo3W(SeS3)2]
_chemical_formula_sum '[Mo3 W1 Se2 S6]'
_cell_volume [333.7195]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 1 0.3333 0.6667 0.0934 1
Mo Mo1 1 0.6667 0.3333 0.2818 1
Mo Mo2 1 0.6667 0.3333 0.6586 1
W W3 1 0.3333 0.6667 0.4692 1
Se Se4 1 0.3333 0.6667 0.6125 1
Se Se5 1 0.3333 0.6667 0.7047 1
S S6 1 0.3333 0.6667 0.2399 1
S S7 1 0.3333 0.6667 0.3236 1
S S8 1 0.6667 0.3333 0.0515 1
S S9 1 0.6667 0.3333 0.1353 1
S S10 1 0.6667 0.3333 0.4271 1
S S11 1 0.6667 0.3333 0.5112 1
] | 0.558 | 0.06155543298400442 |
MP | NaFe9Si6B3H2O31 | data_[Na2Fe18Si12B6H4O62]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.7708]
_cell_length_b [16.3697]
_cell_length_c [7.6083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NaFe9Si6B3H2O31]
_chemical_formula_sum '[Na2 Fe18 Si12 B6 H4 O62]'
_cell_volume [1180.5337]
_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 0.4964 0.5000 0.7626 1
Fe Fe1 4 0.0533 0.2796 0.4211 1
Fe Fe2 4 0.0551 0.3935 0.0953 1
Fe Fe3 4 0.0907 0.0875 0.4134 1
Fe Fe4 4 0.3947 0.1668 0.6514 1
Fe Fe5 2 0.3102 0.5000 0.2332 1
Si Si6 4 0.0022 0.1892 0.0008 1
Si Si7 4 0.2185 0.4068 0.8114 1
Si Si8 4 0.2812 0.0952 0.1875 1
B B9 4 0.3356 0.3364 0.4347 1
B B10 2 0.3264 0.0000 0.7617 1
H H11 4 0.1850 0.1845 0.7346 1
O O12 4 0.0123 0.1898 0.2214 1
O O13 4 0.0792 0.3585 0.6446 1
O O14 4 0.1362 0.1367 0.0054 1
O O15 4 0.1906 0.3344 0.3533 1
O O16 4 0.1927 0.1927 0.6129 1
O O17 4 0.2135 0.4094 0.0223 1
O O18 4 0.2770 0.1008 0.3988 1
O O19 4 0.3627 0.3613 0.8364 1
O O20 4 0.3999 0.0725 0.8247 1
O O21 4 0.4064 0.4088 0.4480 1
O O22 4 0.4101 0.2638 0.5002 1
O O23 4 0.4213 0.1404 0.2052 1
O O24 4 0.4999 0.2178 0.9234 1
O O25 2 0.1153 0.5000 0.2189 1
O O26 2 0.1825 0.0000 0.6366 1
O O27 2 0.2302 0.5000 0.7375 1
O O28 2 0.2748 0.0000 0.1134 1
O O29 2 0.4879 0.5000 0.2147 1
] | 0.85 | 0.09376723662437948 |
MP | LiTl2InCl6 | data_[Li4Tl8In4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.2412]
_cell_length_b [10.2412]
_cell_length_c [10.2412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiTl2InCl6]
_chemical_formula_sum '[Li4 Tl8 In4 Cl24]'
_cell_volume [1074.1099]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Tl Tl1 8 0.2500 0.2500 0.2500 1
In In2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2481 1
] | 2.877 | 0.3173745173745174 |
MP | LiFe(PO3)4 | data_[Li4Fe4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5165]
_cell_length_b [12.9566]
_cell_length_c [11.6605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFe(PO3)4]
_chemical_formula_sum '[Li4 Fe4 P16 O48]'
_cell_volume [924.4574]
_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 0.4312 0.2214 0.9655 1
Fe Fe1 4 0.0115 0.7325 0.4776 1
P P2 4 0.0779 0.0925 0.2722 1
P P3 4 0.1838 0.6338 0.7827 1
P P4 4 0.3405 0.6065 0.2523 1
P P5 4 0.4369 0.1152 0.7370 1
O O6 4 0.0236 0.6416 0.6235 1
O O7 4 0.0727 0.1116 0.1414 1
O O8 4 0.1692 0.5688 0.2831 1
O O9 4 0.1761 0.7109 0.8757 1
O O10 4 0.1805 0.5201 0.8349 1
O O11 4 0.1951 0.1687 0.3882 1
O O12 4 0.2235 0.1744 0.6485 1
O O13 4 0.2256 0.6773 0.1257 1
O O14 4 0.3813 0.5039 0.1934 1
O O15 4 0.4306 0.6391 0.8286 1
O O16 4 0.4334 0.6335 0.6080 1
O O17 4 0.4569 0.1432 0.1153 1
] | 2.295 | 0.2531715388858246 |
MP | Cs2LiNbS4 | data_[Cs4Li2Nb2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0277]
_cell_length_b [7.4576]
_cell_length_c [9.9646]
_cell_angle_alpha [97.0151]
_cell_angle_beta [92.5739]
_cell_angle_gamma [91.3279]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2LiNbS4]
_chemical_formula_sum '[Cs4 Li2 Nb2 S8]'
_cell_volume [517.5907]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1291 0.2014 0.6569 1
Cs Cs1 2 0.3014 0.7541 0.0063 1
Li Li2 2 0.4035 0.6775 0.5715 1
Nb Nb3 2 0.2166 0.2923 0.2501 1
S S4 2 0.0838 0.7004 0.6688 1
S S5 2 0.1984 0.2524 0.0189 1
S S6 2 0.3789 0.0628 0.3305 1
S S7 2 0.3949 0.5532 0.3252 1
] | 2.458 | 0.27115278543849974 |
MP | SnS | data_[Sn4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4327]
_cell_length_b [4.0240]
_cell_length_c [4.4425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnS]
_chemical_formula_sum '[Sn4 S4]'
_cell_volume [204.3763]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1212 0.2500 0.1260 1
S S1 4 0.1502 0.7500 0.5199 1
] | 0.905 | 0.09983452840595698 |
MP | Ba2NaNb5O15 | data_[Ba4Na2Nb10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [12.6454]
_cell_length_b [12.6454]
_cell_length_c [4.1439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Ba2NaNb5O15]
_chemical_formula_sum '[Ba4 Na2 Nb10 O30]'
_cell_volume [662.6394]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1706 0.3294 0.1830 1
Na Na1 2 0.0000 0.0000 0.1358 1
Nb Nb2 8 0.0758 0.7917 0.6773 1
Nb Nb3 2 0.0000 0.5000 0.6716 1
O O4 8 0.0060 0.3432 0.7313 1
O O5 8 0.0683 0.1414 0.7420 1
O O6 8 0.0779 0.7958 0.2313 1
O O7 4 0.2188 0.7188 0.7236 1
O O8 2 0.0000 0.5000 0.2250 1
] | 2.508 | 0.2766685052399338 |
MP | SnPbO3 | data_[Sn1Pb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1277]
_cell_length_b [4.1277]
_cell_length_c [4.1277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SnPbO3]
_chemical_formula_sum '[Sn1 Pb1 O3]'
_cell_volume [70.3259]
_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
[
Sn Sn0 1 0.5000 0.5000 0.5000 1
Pb Pb1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 1.039 | 0.11461665747380033 |
MP | Ti2CdO5 | data_[Ti8Cd4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7291]
_cell_length_b [10.2917]
_cell_length_c [10.7447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti2CdO5]
_chemical_formula_sum '[Ti8 Cd4 O20]'
_cell_volume [412.3683]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.0000 0.1294 0.0657 1
Cd Cd1 4 0.0000 0.1903 0.7500 1
O O2 8 0.0000 0.0438 0.6034 1
O O3 8 0.0000 0.3149 0.5525 1
O O4 4 0.0000 0.1851 0.2500 1
] | 2.511 | 0.2769994484280199 |
MP | CeSe2 | data_[Ce28Se56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [42.3772]
_cell_length_b [8.6093]
_cell_length_c [20.4367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4354]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce28 Se56]'
_cell_volume [7073.4346]
_cell_formula_units_Z [28]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0624 0.0000 0.9133 1
Ce Ce1 4 0.0715 0.0000 0.1593 1
Ce Ce2 4 0.1193 0.5000 0.8797 1
Ce Ce3 4 0.1306 0.5000 0.2911 1
Ce Ce4 4 0.2067 0.5000 0.1344 1
Ce Ce5 4 0.2158 0.5000 0.5218 1
Ce Ce6 4 0.2210 0.5000 0.7903 1
Se Se7 8 0.0781 0.2503 0.8483 1
Se Se8 8 0.0911 0.2493 0.2440 1
Se Se9 8 0.2465 0.2499 0.1390 1
Se Se10 4 0.0044 0.0000 0.1085 1
Se Se11 4 0.0965 0.0000 0.0513 1
Se Se12 4 0.1529 0.5000 0.4312 1
Se Se13 4 0.1551 0.5000 0.0155 1
Se Se14 4 0.1577 0.5000 0.7949 1
Se Se15 4 0.1845 0.5000 0.2453 1
Se Se16 4 0.2169 0.5000 0.6549 1
Se Se17 4 0.2500 0.2500 0.5000 1
] | 0.924 | 0.10193050193050195 |
MP | TbH7C4O11 | data_[Tb4H28C16O44]
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
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [8.8388]
_cell_length_b [8.8388]
_cell_length_c [13.0088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [TbH7C4O11]
_chemical_formula_sum '[Tb4 H28 C16 O44]'
_cell_volume [1016.2986]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.5000 0.4649 1
H H1 8 0.0122 0.4113 0.2316 1
H H2 8 0.0238 0.1970 0.6825 1
H H3 8 0.0643 0.8130 0.7956 1
H H4 4 0.0000 0.0000 0.2642 1
C C5 8 0.2066 0.2260 0.0531 1
C C6 8 0.2176 0.2255 0.5488 1
O O7 8 0.0353 0.8684 0.7305 1
O O8 8 0.0909 0.2979 0.0816 1
O O9 8 0.0956 0.2931 0.5739 1
O O10 8 0.1154 0.7315 0.8996 1
O O11 8 0.1218 0.7194 0.4006 1
O O12 4 0.0000 0.5000 0.2758 1
] | 3.558 | 0.3924986210700496 |
MP | Li5Cr(CO3)4 | data_[Li20Cr4C16O48]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3588]
_cell_length_b [9.2591]
_cell_length_c [8.4822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0203]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li5Cr(CO3)4]
_chemical_formula_sum '[Li20 Cr4 C16 O48]'
_cell_volume [891.5411]
_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 0.0666 0.6321 0.5613 1
Li Li1 4 0.1107 0.1326 0.5670 1
Li Li2 4 0.2172 0.6055 0.2072 1
Li Li3 4 0.3515 0.6757 0.5167 1
Li Li4 4 0.3996 0.0883 0.5579 1
Cr Cr5 4 0.2665 0.1212 0.2162 1
C C6 4 0.0156 0.1114 0.2531 1
C C7 4 0.2043 0.6337 0.8758 1
C C8 4 0.2844 0.1505 0.8884 1
C C9 4 0.4821 0.6507 0.2461 1
O O10 4 0.0043 0.6771 0.1184 1
O O11 4 0.0406 0.0032 0.7917 1
O O12 4 0.0965 0.1637 0.1562 1
O O13 4 0.1975 0.7288 0.3984 1
O O14 4 0.1982 0.5414 0.9860 1
O O15 4 0.2203 0.5876 0.7294 1
O O16 4 0.2567 0.2203 0.4342 1
O O17 4 0.2936 0.1351 0.7377 1
O O18 4 0.3009 0.0490 0.9901 1
O O19 4 0.3877 0.6489 0.1574 1
O O20 4 0.4279 0.0735 0.3064 1
O O21 4 0.4928 0.7185 0.3772 1
] | 2.052 | 0.22636514065085495 |
MP | Na2Te(H5O4)2 | data_[Na16Te8H80O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5407]
_cell_length_b [7.5116]
_cell_length_c [17.7425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Te(H5O4)2]
_chemical_formula_sum '[Na16 Te8 H80 O64]'
_cell_volume [1789.7805]
_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 0.0486 0.4801 0.4253 1
Na Na1 4 0.0000 0.4705 0.2500 1
Na Na2 4 0.2500 0.2500 0.0000 1
Te Te3 8 0.1574 0.0199 0.6743 1
H H4 8 0.0010 0.1705 0.9546 1
H H5 8 0.0409 0.1710 0.0410 1
H H6 8 0.0489 0.1954 0.8413 1
H H7 8 0.0543 0.1497 0.3540 1
H H8 8 0.1513 0.3766 0.1447 1
H H9 8 0.1522 0.4107 0.6443 1
H H10 8 0.1570 0.2857 0.8391 1
H H11 8 0.1583 0.2514 0.3460 1
H H12 8 0.2033 0.3658 0.5391 1
H H13 8 0.2471 0.3985 0.4610 1
O O14 8 0.0268 0.0207 0.6201 1
O O15 8 0.0279 0.2516 0.9972 1
O O16 8 0.0839 0.3055 0.8289 1
O O17 8 0.0846 0.2593 0.3348 1
O O18 8 0.1107 0.4845 0.1533 1
O O19 8 0.2091 0.4554 0.4993 1
O O20 8 0.2112 0.1798 0.1297 1
O O21 8 0.2134 0.2069 0.6210 1
] | 4.54 | 0.5008273579702152 |
MP | P2H26AuC9Cl3O4 | data_[P8H104Au4C36Cl12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [13.4562]
_cell_length_b [18.4892]
_cell_length_c [9.3938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [P2H26AuC9Cl3O4]
_chemical_formula_sum '[P8 H104 Au4 C36 Cl12 O16]'
_cell_volume [2337.1150]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.1402 0.1562 0.7501 1
H H1 8 0.0863 0.2721 0.8453 1
H H2 8 0.0864 0.2720 0.6546 1
H H3 8 0.0888 0.0432 0.3448 1
H H4 8 0.0889 0.0432 0.1555 1
H H5 8 0.1757 0.1583 0.4997 1
H H6 8 0.1758 0.1583 0.0004 1
H H7 8 0.1814 0.0069 0.7499 1
H H8 8 0.2012 0.2780 0.7500 1
H H9 8 0.2136 0.3285 0.3959 1
H H10 8 0.2136 0.3285 0.1041 1
H H11 8 0.2353 0.0827 0.5827 1
H H12 8 0.2354 0.0828 0.9178 1
H H13 4 0.0000 0.4533 0.1278 1
H H14 4 0.0000 0.4576 0.5439 1
Au Au15 4 0.0000 0.0760 0.7501 1
C C16 8 0.1035 0.0103 0.2501 1
C C17 8 0.1263 0.2541 0.7500 1
C C18 8 0.2172 0.1403 0.5940 1
C C19 8 0.2173 0.1403 0.9061 1
C C20 4 0.0000 0.4881 0.6436 1
Cl Cl21 8 0.1098 0.4644 0.7384 1
Cl Cl22 4 0.0000 0.2761 0.2502 1
O O23 8 0.0893 0.2305 0.2493 1
O O24 4 0.0000 0.3212 0.3787 1
O O25 4 0.0000 0.3224 0.1237 1
] | 4.168 | 0.45979040264754556 |
MP | OsC2 | data_[Os2C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.8776]
_cell_length_b [2.8776]
_cell_length_c [7.9943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [OsC2]
_chemical_formula_sum '[Os2 C4]'
_cell_volume [57.3274]
_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
[
Os Os0 2 0.3333 0.6667 0.7500 1
C C1 4 0.0000 0.0000 0.0895 1
] | 0.046 | 0.0050744622173193605 |
MP | CrHgO4 | data_[Cr4Hg4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6046]
_cell_length_b [8.8563]
_cell_length_c [9.1022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrHgO4]
_chemical_formula_sum '[Cr4 Hg4 O16]'
_cell_volume [380.9698]
_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 0.3715 0.1905 0.6580 1
Hg Hg1 4 0.0890 0.5383 0.3341 1
O O2 4 0.1880 0.1423 0.1075 1
O O3 4 0.2202 0.0797 0.4896 1
O O4 4 0.3023 0.7241 0.7865 1
O O5 4 0.3856 0.1068 0.8319 1
] | 1.931 | 0.21301709873138447 |
MP | Ba2Ge(Sb2S5)2 | data_[Ba8Ge4Sb16S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [11.6389]
_cell_length_b [11.6389]
_cell_length_c [13.8035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [Ba2Ge(Sb2S5)2]
_chemical_formula_sum '[Ba8 Ge4 Sb16 S40]'
_cell_volume [1869.8858]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2359 0.7359 0.2500 1
Ge Ge1 4 0.0000 0.0000 0.2500 1
Sb Sb2 8 0.0386 0.8444 0.0000 1
Sb Sb3 8 0.0907 0.3663 0.5000 1
S S4 16 0.0232 0.3167 0.1309 1
S S5 16 0.0237 0.1501 0.3490 1
S S6 8 0.2279 0.7439 0.0000 1
] | 1.38 | 0.1522338665195808 |
MP | KCuTeO6 | data_[K1Cu1Te1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [5.1078]
_cell_length_b [5.1078]
_cell_length_c [6.1955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [KCuTeO6]
_chemical_formula_sum '[K1 Cu1 Te1 O6]'
_cell_volume [139.9858]
_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
[
K K0 1 0.0000 0.0000 0.0000 1
Cu Cu1 1 0.3333 0.6667 0.5000 1
Te Te2 1 0.6667 0.3333 0.5000 1
O O3 6 0.0041 0.3797 0.6762 1
] | 0.78 | 0.08604522890237176 |
MP | RbNa3H4 | data_[Rb1Na3H4]
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
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.2859]
_cell_length_b [5.2859]
_cell_length_c [5.2859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RbNa3H4]
_chemical_formula_sum '[Rb1 Na3 H4]'
_cell_volume [147.6908]
_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
Na Na1 3 0.0000 0.0000 0.5000 1
H H2 3 0.0000 0.5000 0.5000 1
H H3 1 0.0000 0.0000 0.0000 1
] | 2.551 | 0.28141202426916717 |
MP | BaMnO3 | data_[Ba9Mn9O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7661]
_cell_length_b [5.7661]
_cell_length_c [21.4735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaMnO3]
_chemical_formula_sum '[Ba9 Mn9 O27]'
_cell_volume [618.2943]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.2207 1
Ba Ba1 3 0.0000 0.0000 0.0000 1
Mn Mn2 6 0.0000 0.0000 0.3812 1
Mn Mn3 3 -0.0000 -0.0000 0.5000 1
O O4 18 0.0392 0.5196 0.2250 1
O O5 9 0.0000 0.5000 0.0000 1
] | 0.895 | 0.09873138444567017 |
MP | Li32Ti13Cr3O48 | data_[Li32Ti13Cr3O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0928]
_cell_length_b [8.8259]
_cell_length_c [19.6229]
_cell_angle_alpha [81.7038]
_cell_angle_beta [85.1125]
_cell_angle_gamma [89.7655]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li32Ti13Cr3O48]
_chemical_formula_sum '[Li32 Ti13 Cr3 O48]'
_cell_volume [869.5860]
_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 0.0008 0.5001 0.7500 1
Li Li1 1 0.0108 0.8300 0.7496 1
Li Li2 1 0.0129 0.8316 0.2494 1
Li Li3 1 0.1250 0.6237 0.3751 1
Li Li4 1 0.1260 0.6236 0.8748 1
Li Li5 1 0.2399 0.4200 0.9995 1
Li Li6 1 0.2435 0.4213 0.4996 1
Li Li7 1 0.2438 0.7517 0.5005 1
Li Li8 1 0.2504 0.7497 0.0001 1
Li Li9 1 0.2579 0.0807 0.9998 1
Li Li10 1 0.2602 0.0782 0.5003 1
Li Li11 1 0.3747 0.8743 0.6248 1
Li Li12 1 0.3750 0.8750 0.1251 1
Li Li13 1 0.4890 0.6672 0.2510 1
Li Li14 1 0.4925 0.6704 0.7497 1
Li Li15 1 0.4999 0.0001 0.7499 1
Li Li16 1 0.5001 0.9998 0.2502 1
Li Li17 1 0.5068 0.3294 0.7504 1
Li Li18 1 0.5089 0.3316 0.2504 1
Li Li19 1 0.6254 0.1253 0.3750 1
Li Li20 1 0.6258 0.1255 0.8752 1
Li Li21 1 0.7391 0.9205 0.0002 1
Li Li22 1 0.7418 0.9190 0.5002 1
Li Li23 1 0.7503 0.2512 0.4995 1
Li Li24 1 0.7546 0.2487 0.9998 1
Li Li25 1 0.7589 0.5800 0.0001 1
Li Li26 1 0.7594 0.5791 0.5000 1
Li Li27 1 0.8742 0.3762 0.6251 1
Li Li28 1 0.8749 0.3750 0.1250 1
Li Li29 1 0.9898 0.1700 0.7503 1
Li Li30 1 0.9900 0.1687 0.2498 1
Li Li31 1 0.9974 0.5010 0.2501 1
Ti Ti32 1 0.1166 0.9593 0.8770 1
Ti Ti33 1 0.1224 0.9598 0.3749 1
Ti Ti34 1 0.1277 0.2958 0.3747 1
Ti Ti35 1 0.3736 0.2088 0.1252 1
Ti Ti36 1 0.3757 0.5422 0.6262 1
Ti Ti37 1 0.3759 0.5411 0.1252 1
Ti Ti38 1 0.3770 0.2094 0.6249 1
Ti Ti39 1 0.6218 0.7917 0.8746 1
Ti Ti40 1 0.6255 0.7892 0.3753 1
Ti Ti41 1 0.6259 0.4595 0.8730 1
Ti Ti42 1 0.8728 0.7088 0.1252 1
Ti Ti43 1 0.8764 0.0413 0.1252 1
Ti Ti44 1 0.8814 0.0412 0.6236 1
Cr Cr45 1 0.1310 0.2905 0.8753 1
Cr Cr46 1 0.6251 0.4568 0.3751 1
Cr Cr47 1 0.8717 0.7095 0.6246 1
O O48 1 0.0377 0.8934 0.0683 1
O O49 1 0.0395 0.8931 0.5682 1
O O50 1 0.0692 0.5741 0.5681 1
O O51 1 0.0710 0.2156 0.0685 1
O O52 1 0.0714 0.2147 0.5681 1
O O53 1 0.0723 0.5722 0.0671 1
O O54 1 0.1740 0.6794 0.6821 1
O O55 1 0.1770 0.6776 0.1828 1
O O56 1 0.1784 0.0345 0.6818 1
O O57 1 0.1786 0.0343 0.1817 1
O O58 1 0.2117 0.3567 0.1818 1
O O59 1 0.2122 0.3571 0.6819 1
O O60 1 0.2851 0.1487 0.8192 1
O O61 1 0.2864 0.1442 0.3182 1
O O62 1 0.3191 0.4662 0.3181 1
O O63 1 0.3230 0.8224 0.3172 1
O O64 1 0.3243 0.8238 0.8170 1
O O65 1 0.3254 0.4670 0.8180 1
O O66 1 0.4189 0.2831 0.9310 1
O O67 1 0.4279 0.9280 0.9327 1
O O68 1 0.4282 0.9264 0.4329 1
O O69 1 0.4357 0.2883 0.4309 1
O O70 1 0.4624 0.6032 0.4309 1
O O71 1 0.4653 0.6062 0.9317 1
O O72 1 0.5348 0.3937 0.5684 1
O O73 1 0.5376 0.3933 0.0681 1
O O74 1 0.5710 0.7157 0.0684 1
O O75 1 0.5723 0.0722 0.0673 1
O O76 1 0.5725 0.0721 0.5671 1
O O77 1 0.5776 0.7163 0.5687 1
O O78 1 0.6767 0.1763 0.6829 1
O O79 1 0.6775 0.1778 0.1829 1
O O80 1 0.6783 0.5346 0.6815 1
O O81 1 0.6786 0.5342 0.1816 1
O O82 1 0.7127 0.8564 0.1818 1
O O83 1 0.7138 0.8527 0.6806 1
O O84 1 0.7859 0.6387 0.3194 1
O O85 1 0.7881 0.6431 0.8180 1
O O86 1 0.8165 0.3249 0.3181 1
O O87 1 0.8211 0.9642 0.3183 1
O O88 1 0.8217 0.9656 0.8181 1
O O89 1 0.8261 0.3199 0.8184 1
O O90 1 0.9287 0.7844 0.4316 1
O O91 1 0.9297 0.7849 0.9317 1
O O92 1 0.9301 0.4280 0.4330 1
O O93 1 0.9307 0.4254 0.9316 1
O O94 1 0.9586 0.1050 0.9321 1
O O95 1 0.9648 0.1070 0.4317 1
] | 1.432 | 0.15797021511307227 |
MP | Rb6U(Mo2O9)2 | data_[Rb24U4Mo16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
U 1.3800 1.7500 0.9913
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 [17.6647]
_cell_length_b [11.7813]
_cell_length_c [14.3945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.7732]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb6U(Mo2O9)2]
_chemical_formula_sum '[Rb24 U4 Mo16 O72]'
_cell_volume [2367.9095]
_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 8 0.1411 0.6742 0.3349 1
Rb Rb1 8 0.2130 0.8658 0.1662 1
Rb Rb2 4 0.0000 0.0083 0.7500 1
Rb Rb3 4 0.0000 0.3197 0.2500 1
U U4 4 0.0000 0.5000 0.0000 1
Mo Mo5 8 0.0625 0.1883 0.0429 1
Mo Mo6 8 0.2373 0.4422 0.5703 1
O O7 8 0.0008 0.5395 0.3761 1
O O8 8 0.0084 0.1927 0.8899 1
O O9 8 0.0168 0.1186 0.4388 1
O O10 8 0.0786 0.3383 0.0966 1
O O11 8 0.1418 0.4087 0.5860 1
O O12 8 0.1688 0.1587 0.3526 1
O O13 8 0.1756 0.1194 0.1217 1
O O14 8 0.1871 0.4387 0.4191 1
O O15 8 0.2149 0.0813 0.8751 1
] | 2.366 | 0.261003861003861 |
MP | La3ReO8 | data_[La6Re2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6085]
_cell_length_b [6.3278]
_cell_length_c [7.6175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1538]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La3ReO8]
_chemical_formula_sum '[La6 Re2 O16]'
_cell_volume [344.2935]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.1076 0.7500 0.3412 1
La La1 2 0.3333 0.2500 0.1083 1
La La2 2 0.4002 0.2500 0.6029 1
Re Re3 2 0.1841 0.7500 0.8215 1
O O4 4 0.1948 0.0481 0.8055 1
O O5 4 0.3348 0.5007 0.3364 1
O O6 2 0.0291 0.2500 0.4043 1
O O7 2 0.0395 0.7500 0.9728 1
O O8 2 0.3408 0.7500 0.6646 1
O O9 2 0.4119 0.7500 0.0315 1
] | 1.871 | 0.20639823496966356 |
MP | Ba2Tb2Mn4O11 | data_[Ba8Tb8Mn16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [8.2613]
_cell_length_b [15.5669]
_cell_length_c [7.6740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba2Tb2Mn4O11]
_chemical_formula_sum '[Ba8 Tb8 Mn16 O44]'
_cell_volume [986.8937]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2482 0.2511 0.0000 1
Tb Tb1 8 0.2238 0.4965 0.5000 1
Mn Mn2 8 0.0000 0.1142 0.2500 1
Mn Mn3 8 0.0000 0.3757 0.2500 1
O O4 16 0.2320 0.0995 0.2839 1
O O5 8 0.0000 0.2514 0.2500 1
O O6 8 0.0295 0.3855 0.5000 1
O O7 8 0.0442 0.0912 0.0000 1
O O8 4 0.0000 0.5000 0.2500 1
] | 0.251 | 0.02768891340319912 |
MP | Rb3TmCl6 | data_[Rb24Tm8Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tm 1.2500 1.7500 1.0950
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.0457]
_cell_length_b [7.9762]
_cell_length_c [12.9185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6215]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb3TmCl6]
_chemical_formula_sum '[Rb24 Tm8 Cl48]'
_cell_volume [2646.0120]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0496 0.2529 0.4332 1
Rb Rb1 8 0.1539 0.3124 0.1442 1
Rb Rb2 8 0.1619 0.1872 0.7997 1
Tm Tm3 4 0.0000 0.2162 0.7500 1
Tm Tm4 4 0.2500 0.2500 0.5000 1
Cl Cl5 8 0.0575 0.2246 0.9330 1
Cl Cl6 8 0.0582 0.4435 0.6801 1
Cl Cl7 8 0.0583 0.0250 0.1959 1
Cl Cl8 8 0.1735 0.4483 0.4194 1
Cl Cl9 8 0.1778 0.0414 0.5345 1
Cl Cl10 8 0.2496 0.3889 0.6844 1
] | 5.001 | 0.5516822945394375 |
MP | SnO2 | data_[Sn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.1753]
_cell_length_b [5.1753]
_cell_length_c [5.1753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [SnO2]
_chemical_formula_sum '[Sn4 O8]'
_cell_volume [138.6103]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.0000 0.0000 1
O O1 8 0.1611 0.6611 0.8389 1
] | 0.586 | 0.0646442360728075 |
MP | Sb6Pb6S17 | data_[Sb12Pb12S34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [15.6455]
_cell_length_b [23.3740]
_cell_length_c [3.9917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Sb6Pb6S17]
_chemical_formula_sum '[Sb12 Pb12 S34]'
_cell_volume [1459.7526]
_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
[
Sb Sb0 4 0.0578 0.7420 0.4881 1
Sb Sb1 4 0.0654 0.4301 0.4741 1
Sb Sb2 4 0.1757 0.6019 0.5012 1
Pb Pb3 4 0.0795 0.1253 0.0014 1
Pb Pb4 4 0.1787 0.2959 0.9959 1
Pb Pb5 4 0.2016 0.9623 0.0021 1
S S6 4 0.0199 0.3508 0.0085 1
S S7 4 0.0446 0.9312 0.4971 1
S S8 4 0.0905 0.2214 0.4966 1
S S9 4 0.0987 0.8082 0.0027 1
S S10 4 0.1236 0.5036 0.0063 1
S S11 4 0.1860 0.0533 0.4945 1
S S12 4 0.2090 0.3858 0.5005 1
S S13 4 0.2256 0.6653 0.0042 1
S S14 2 0.0000 0.0000 0.7769 1
] | 0.781 | 0.08615554329840044 |
MP | HfBrN | data_[Hf6Br6N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6336]
_cell_length_b [3.6336]
_cell_length_c [30.8840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [HfBrN]
_chemical_formula_sum '[Hf6 Br6 N6]'
_cell_volume [353.1428]
_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
[
Hf Hf0 6 0.0000 0.0000 0.2084 1
Br Br1 6 0.0000 0.0000 0.3939 1
N N2 6 0.0000 0.0000 0.1386 1
] | 1.92 | 0.21180364037506896 |
MP | SrBrCl | data_[Sr4Br4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7322]
_cell_length_b [4.8346]
_cell_length_c [10.0732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrBrCl]
_chemical_formula_sum '[Sr4 Br4 Cl4]'
_cell_volume [376.5614]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2267 0.2500 0.4182 1
Br Br1 4 0.1363 0.2500 0.1038 1
Cl Cl2 4 0.0155 0.7500 0.3587 1
] | 4.734 | 0.5222283507997794 |
MP | Ba18In8(S7F6)3 | data_[Ba72In32S84F72]
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
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/ncm]
_cell_length_a [22.4610]
_cell_length_b [22.4610]
_cell_length_c [12.8889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [138]
_chemical_formula_structural [Ba18In8(S7F6)3]
_chemical_formula_sum '[Ba72 In32 S84 F72]'
_cell_volume [6502.4170]
_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 0.0002 0.0995 0.8741 1
Ba Ba1 16 0.0003 0.2904 0.3702 1
Ba Ba2 16 0.0938 0.1943 0.6177 1
Ba Ba3 16 0.1027 0.1961 0.1260 1
Ba Ba4 4 0.0000 0.5000 0.4513 1
Ba Ba5 4 0.2500 0.2500 0.7500 1
In In6 8 0.0876 0.4124 0.1766 1
In In7 8 0.0906 0.4094 0.6704 1
In In8 8 0.1685 0.3315 0.9385 1
In In9 8 0.1750 0.3250 0.4158 1
S S10 16 0.0007 0.3492 0.6141 1
S S11 16 0.1297 0.2300 0.3748 1
S S12 16 0.1340 0.2324 0.8766 1
S S13 8 0.0945 0.4055 0.8670 1
S S14 8 0.0958 0.4042 0.3708 1
S S15 8 0.1669 0.3331 0.1289 1
S S16 8 0.1691 0.3309 0.6141 1
S S17 4 0.0000 0.5000 0.2007 1
F F18 16 0.0005 0.1979 0.2412 1
F F19 16 0.0036 0.1985 0.0036 1
F F20 16 0.0962 0.0974 0.5000 1
F F21 8 0.0978 0.0978 0.2500 1
F F22 8 0.0984 0.0984 0.7500 1
F F23 4 0.0000 0.0000 0.0000 1
F F24 4 0.0000 0.0000 0.2500 1
] | 2.307 | 0.2544953116381688 |
MP | Li9Mn2Co5O16 | data_[Li18Mn4Co10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2443]
_cell_length_b [5.7988]
_cell_length_c [10.3291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0413]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li9Mn2Co5O16]
_chemical_formula_sum '[Li18 Mn4 Co10 O32]'
_cell_volume [576.4401]
_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 0.0013 0.2546 0.2411 1
Li Li1 4 0.2382 0.5000 0.2353 1
Li Li2 4 0.2475 0.0000 0.2390 1
Li Li3 2 0.0000 0.5000 0.0000 1
Mn Mn4 2 0.0000 0.0000 0.0000 1
Mn Mn5 2 0.0000 0.0000 0.5000 1
Co Co6 4 0.2500 0.2500 0.0000 1
Co Co7 4 0.2500 0.2500 0.5000 1
Co Co8 2 0.0000 0.5000 0.5000 1
O O9 8 0.1157 0.2443 0.6116 1
O O10 8 0.1215 0.2356 0.1144 1
O O11 4 0.1176 0.0000 0.8845 1
O O12 4 0.1197 0.0000 0.3888 1
O O13 4 0.1396 0.5000 0.8885 1
O O14 4 0.1400 0.5000 0.3843 1
] | 0.159 | 0.017539988968560398 |
MP | VBr2 | data_[V1Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8454]
_cell_length_b [3.8454]
_cell_length_c [6.7211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [VBr2]
_chemical_formula_sum '[V1 Br2]'
_cell_volume [86.0703]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.0000 0.0000 0.0000 1
Br Br1 2 0.3333 0.6667 0.2160 1
] | 1.133 | 0.12498621070049643 |
MP | TiZn(BiO3)2 | data_[Ti1Zn1Bi2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [5.3008]
_cell_length_b [5.3008]
_cell_length_c [4.9954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TiZn(BiO3)2]
_chemical_formula_sum '[Ti1 Zn1 Bi2 O6]'
_cell_volume [140.3623]
_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
[
Ti Ti0 1 0.5000 0.5000 0.4141 1
Zn Zn1 1 0.0000 0.0000 0.4471 1
Bi Bi2 2 0.0000 0.5000 0.9999 1
O O3 4 0.2571 0.2571 0.2728 1
O O4 1 0.0000 0.0000 0.8292 1
O O5 1 0.5000 0.5000 0.7716 1
] | 1.936 | 0.21356867071152785 |
MP | BW4N9 | data_[B2W8N18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [8.5701]
_cell_length_b [8.5701]
_cell_length_c [4.8536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [BW4N9]
_chemical_formula_sum '[B2 W8 N18]'
_cell_volume [308.7161]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 2 0.0000 0.0000 0.4817 1
W W1 6 0.0354 0.6818 0.6717 1
W W2 2 0.3333 0.6667 0.1673 1
N N3 6 0.0947 0.8953 0.4819 1
N N4 6 0.1080 0.5613 0.4351 1
N N5 6 0.2180 0.4381 0.9797 1
] | 0.924 | 0.10193050193050195 |
MP | Ho2Te4O11 | data_[Ho8Te16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4637]
_cell_length_b [5.1600]
_cell_length_c [16.2828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3001]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ho2Te4O11]
_chemical_formula_sum '[Ho8 Te16 O44]'
_cell_volume [1010.0641]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.1193 0.2497 0.5370 1
Te Te1 8 0.1217 0.2791 0.1981 1
Te Te2 8 0.1281 0.2822 0.8750 1
O O3 8 0.0242 0.4233 0.0956 1
O O4 8 0.0691 0.1059 0.9555 1
O O5 8 0.1489 0.9420 0.1667 1
O O6 8 0.2079 0.4542 0.4481 1
O O7 8 0.2472 0.5619 0.6274 1
O O8 4 0.0000 0.1458 0.2500 1
] | 3.239 | 0.35730832873690016 |
MP | KCoP2H5O9 | data_[K4Co4P8H20O36]
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
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 [Pna2_1]
_cell_length_a [15.6488]
_cell_length_b [6.5362]
_cell_length_c [7.8469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KCoP2H5O9]
_chemical_formula_sum '[K4 Co4 P8 H20 O36]'
_cell_volume [802.6097]
_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 0.0350 0.8809 0.7478 1
Co Co1 4 0.1953 0.0621 0.2502 1
P P2 4 0.1358 0.3666 0.5579 1
P P3 4 0.1376 0.3579 0.9367 1
H H4 4 0.0103 0.5039 0.9931 1
H H5 4 0.0991 0.7182 0.3520 1
H H6 4 0.0997 0.7200 0.1506 1
H H7 4 0.2321 0.9025 0.6460 1
H H8 4 0.2329 0.9015 0.8558 1
O O9 4 0.0742 0.5486 0.5282 1
O O10 4 0.0760 0.5475 0.9680 1
O O11 4 0.1029 0.8101 0.2515 1
O O12 4 0.1128 0.2744 0.7487 1
O O13 4 0.1157 0.1836 0.0561 1
O O14 4 0.1157 0.1862 0.4412 1
O O15 4 0.2179 0.8237 0.7505 1
O O16 4 0.2292 0.4317 0.5608 1
O O17 4 0.2292 0.4316 0.9390 1
] | 3.437 | 0.37915057915057915 |
MP | K2U3(TeO7)2 | data_[K2U3Te2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0121]
_cell_length_b [7.1202]
_cell_length_c [8.1477]
_cell_angle_alpha [106.4066]
_cell_angle_beta [102.1311]
_cell_angle_gamma [97.5886]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2U3(TeO7)2]
_chemical_formula_sum '[K2 U3 Te2 O14]'
_cell_volume [373.4820]
_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
[
K K0 2 0.2967 0.6031 0.1557 1
U U1 2 0.3979 0.8348 0.7596 1
U U2 1 0.0000 0.0000 0.0000 1
Te Te3 2 0.1632 0.3244 0.4911 1
O O4 2 0.0306 0.2361 0.9450 1
O O5 2 0.0366 0.8204 0.7251 1
O O6 2 0.1839 0.5899 0.4762 1
O O7 2 0.3202 0.9961 0.0239 1
O O8 2 0.3665 0.2643 0.3742 1
O O9 2 0.3874 0.6055 0.8290 1
O O10 2 0.3940 0.0518 0.6791 1
] | 1.86 | 0.20518477661334805 |
MP | RbLiCrO4 | data_[Rb2Li2Cr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [5.4966]
_cell_length_b [5.4966]
_cell_length_c [9.3362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [RbLiCrO4]
_chemical_formula_sum '[Rb2 Li2 Cr2 O8]'
_cell_volume [244.2785]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.4982 1
Li Li1 2 0.3333 0.6667 0.1813 1
Cr Cr2 2 0.3333 0.6667 0.7924 1
O O3 6 0.0378 0.3887 0.7352 1
O O4 2 0.3333 0.6667 0.9710 1
] | 2.976 | 0.3282956425813569 |
MP | Fe4Co3(PO4)6 | data_[Fe4Co3P6O24]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4121]
_cell_length_b [7.9552]
_cell_length_c [9.4111]
_cell_angle_alpha [104.4666]
_cell_angle_beta [108.3871]
_cell_angle_gamma [101.4129]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe4Co3(PO4)6]
_chemical_formula_sum '[Fe4 Co3 P6 O24]'
_cell_volume [420.6347]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0462 0.7242 0.5266 1
Fe Fe1 2 0.3841 0.4504 0.1135 1
Co Co2 2 0.2928 0.8057 0.2901 1
Co Co3 1 0.0000 0.0000 0.0000 1
P P4 2 0.0891 0.5960 0.8325 1
P P5 2 0.2262 0.1484 0.7708 1
P P6 2 0.3934 0.2235 0.3672 1
O O7 2 0.0172 0.1918 0.6633 1
O O8 2 0.0624 0.5503 0.6540 1
O O9 2 0.1095 0.7899 0.9152 1
O O10 2 0.1246 0.5354 0.1620 1
O O11 2 0.2105 0.9500 0.7057 1
O O12 2 0.2256 0.1954 0.9434 1
O O13 2 0.2480 0.2720 0.4632 1
O O14 2 0.2708 0.0326 0.2357 1
O O15 2 0.3080 0.5416 0.9161 1
O O16 2 0.3719 0.7731 0.5097 1
O O17 2 0.4480 0.3634 0.2871 1
O O18 2 0.4547 0.2686 0.7757 1
] | 1.837 | 0.20264754550468836 |
MP | NaCaMgCr(SiO3)4 | data_[Na6Ca6Mg6Cr6Si24O72]
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
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.8130]
_cell_length_b [8.9284]
_cell_length_c [16.0327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8513]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaCaMgCr(SiO3)4]
_chemical_formula_sum '[Na6 Ca6 Mg6 Cr6 Si24 O72]'
_cell_volume [1344.3794]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0004 0.7005 0.6682 1
Na Na1 2 0.0000 0.3013 0.5000 1
Ca Ca2 4 0.0001 0.2993 0.1649 1
Ca Ca3 2 0.0000 0.7029 0.0000 1
Mg Mg4 4 0.0012 0.9043 0.1684 1
Mg Mg5 2 0.0000 0.0904 0.0000 1
Cr Cr6 4 0.0013 0.0927 0.3347 1
Cr Cr7 2 0.0000 0.9042 0.5000 1
Si Si8 4 0.2081 0.5910 0.5066 1
Si Si9 4 0.2094 0.4082 0.6724 1
Si Si10 4 0.2104 0.4095 0.3406 1
Si Si11 4 0.2124 0.5942 0.8384 1
Si Si12 4 0.2130 0.5919 0.1735 1
Si Si13 4 0.2140 0.4069 0.0059 1
O O14 4 0.1126 0.0872 0.7935 1
O O15 4 0.1138 0.9197 0.6285 1
O O16 4 0.1141 0.9134 0.9638 1
O O17 4 0.1146 0.0862 0.1313 1
O O18 4 0.1151 0.0796 0.4627 1
O O19 4 0.1165 0.9224 0.2998 1
O O20 4 0.1357 0.2480 0.3131 1
O O21 4 0.1380 0.2449 0.6477 1
O O22 4 0.1386 0.2480 0.9772 1
O O23 4 0.1391 0.7548 0.4818 1
O O24 4 0.1404 0.7514 0.1450 1
O O25 4 0.1427 0.7550 0.8132 1
O O26 4 0.1475 0.5128 0.5823 1
O O27 4 0.1483 0.5142 0.9155 1
O O28 4 0.1484 0.4816 0.7506 1
O O29 4 0.1506 0.4867 0.0824 1
O O30 4 0.1507 0.4884 0.4161 1
O O31 4 0.1509 0.5077 0.2480 1
] | 3.046 | 0.3360176503033646 |
MP | La2CdHg | data_[La4Cd2Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.7358]
_cell_length_b [12.1905]
_cell_length_c [17.9230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [La2CdHg]
_chemical_formula_sum '[La4 Cd2 Hg2]'
_cell_volume [2564.1437]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2477 0.5000 0.5000 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
Hg Hg2 2 0.0000 0.5000 0.5000 1
] | 0.04 | 0.00441257584114727 |
MP | Pr2CuSb3 | data_[Pr2Cu1Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [10.0749]
_cell_length_b [10.0749]
_cell_length_c [41.7472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pr2CuSb3]
_chemical_formula_sum '[Pr2 Cu1 Sb3]'
_cell_volume [4237.5301]
_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
[
Pr Pr0 2 0.5000 0.5000 0.2433 1
Cu Cu1 1 0.5000 0.5000 0.5000 1
Sb Sb2 2 0.5000 0.5000 0.3087 1
Sb Sb3 1 0.5000 0.5000 0.0000 1
] | 0.077 | 0.008494208494208495 |
MP | Li2Cr3CuO8 | data_[Li8Cr12Cu4O32]
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
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.8513]
_cell_length_b [10.1184]
_cell_length_c [9.5650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4304]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2Cr3CuO8]
_chemical_formula_sum '[Li8 Cr12 Cu4 O32]'
_cell_volume [566.2828]
_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 0.0029 0.0000 0.4965 1
Li Li1 4 0.4981 0.1657 0.8996 1
Cr Cr2 4 0.2420 0.4137 0.7156 1
Cr Cr3 4 0.2493 0.0853 0.2094 1
Cr Cr4 4 0.4956 0.3336 0.2088 1
Cu Cu5 4 0.0058 0.3311 0.9831 1
O O6 4 0.0010 0.0005 0.3133 1
O O7 4 0.0094 0.1621 0.1067 1
O O8 4 0.2178 0.2549 0.8344 1
O O9 4 0.2464 0.0826 0.6104 1
O O10 4 0.2621 0.4147 0.1056 1
O O11 4 0.2817 0.2406 0.3324 1
O O12 4 0.4922 0.0200 0.3355 1
O O13 4 0.4959 0.1678 0.1027 1
] | 0.205 | 0.022614451185879757 |
MP | Cs2LiInCl6 | data_[Cs12Li6In6Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4725]
_cell_length_b [7.4725]
_cell_length_c [36.9047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2LiInCl6]
_chemical_formula_sum '[Cs12 Li6 In6 Cl36]'
_cell_volume [1784.6295]
_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
[
Cs Cs0 6 0.0000 0.0000 0.1261 1
Cs Cs1 6 0.0000 0.0000 0.2893 1
Li Li2 6 0.0000 0.0000 0.4109 1
In In3 3 -0.0000 -0.0000 0.5000 1
In In4 3 0.0000 0.0000 0.0000 1
Cl Cl5 18 0.0091 0.5045 0.7064 1
Cl Cl6 18 0.0205 0.5102 0.1247 1
] | 3.242 | 0.35763927192498624 |
MP | Na(CO)3 | data_[Na16C48O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.0209]
_cell_length_b [11.7756]
_cell_length_c [14.4969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Na(CO)3]
_chemical_formula_sum '[Na16 C48 O48]'
_cell_volume [1369.2487]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0000 0.1484 0.0000 1
C C1 32 0.0912 0.2425 0.8007 1
C C2 16 0.0000 0.0000 0.3979 1
O O3 32 0.0445 0.2300 0.1573 1
O O4 16 0.0000 0.0000 0.3112 1
] | 1.014 | 0.1118587975730833 |
MP | NaCoPO4 | data_[Na8Co8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8613]
_cell_length_b [11.1479]
_cell_length_c [10.0343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8128]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaCoPO4]
_chemical_formula_sum '[Na8 Co8 P8 O32]'
_cell_volume [654.8673]
_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 4 0.1253 0.6320 0.3754 1
Na Na1 4 0.3794 0.1535 0.1311 1
Co Co2 4 0.1102 0.1045 0.7338 1
Co Co3 4 0.3476 0.6219 0.9993 1
P P4 4 0.1247 0.1367 0.4140 1
P P5 4 0.3756 0.6150 0.6720 1
O O6 4 0.0882 0.1971 0.5512 1
O O7 4 0.0944 0.5604 0.1235 1
O O8 4 0.1512 0.2287 0.3021 1
O O9 4 0.1552 0.5353 0.6534 1
O O10 4 0.3426 0.0568 0.4243 1
O O11 4 0.3646 0.6867 0.8053 1
O O12 4 0.3822 0.7018 0.5510 1
O O13 4 0.4076 0.0330 0.8261 1
] | 2.322 | 0.256150027578599 |
MP | Cs3Fe4(PO4)5 | data_[Cs12Fe16P20O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [9.9915]
_cell_length_b [14.1783]
_cell_length_c [14.4595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Cs3Fe4(PO4)5]
_chemical_formula_sum '[Cs12 Fe16 P20 O80]'
_cell_volume [2048.3803]
_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 0.1887 0.6095 0.6268 1
Cs Cs1 4 0.2500 0.2500 0.2638 1
Fe Fe2 8 0.0378 0.1620 0.5092 1
Fe Fe3 8 0.1248 0.5450 0.3503 1
P P4 8 0.0569 0.0154 0.3427 1
P P5 8 0.1392 0.1216 0.0220 1
P P6 4 0.2500 0.7500 0.4026 1
O O7 8 0.0192 0.1142 0.3843 1
O O8 8 0.0379 0.5606 0.9162 1
O O9 8 0.0396 0.0032 0.7399 1
O O10 8 0.0476 0.1056 0.1069 1
O O11 8 0.0989 0.2100 0.9656 1
O O12 8 0.1287 0.0339 0.9580 1
O O13 8 0.1335 0.7265 0.9686 1
O O14 8 0.2024 0.0177 0.3069 1
O O15 8 0.2121 0.6669 0.3378 1
O O16 8 0.2153 0.1307 0.5586 1
] | 2.495 | 0.27523441809156096 |
MP | Li7Mn5O12 | data_[Li14Mn10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9356]
_cell_length_b [7.6383]
_cell_length_c [9.7995]
_cell_angle_alpha [72.8816]
_cell_angle_beta [75.8268]
_cell_angle_gamma [64.6035]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li7Mn5O12]
_chemical_formula_sum '[Li14 Mn10 O24]'
_cell_volume [443.9464]
_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 0.0605 0.2767 0.5467 1
Li Li1 2 0.1110 0.8741 0.6198 1
Li Li2 2 0.1917 0.4645 0.7070 1
Li Li3 2 0.2938 0.0462 0.7772 1
Li Li4 2 0.3928 0.6228 0.8773 1
Li Li5 2 0.4631 0.2120 0.9612 1
Li Li6 1 0.0000 0.5000 0.0000 1
Li Li7 1 0.5000 0.0000 0.5000 1
Mn Mn8 2 0.0826 0.0857 0.0842 1
Mn Mn9 2 0.1574 0.6686 0.1633 1
Mn Mn10 2 0.2501 0.2492 0.2496 1
Mn Mn11 2 0.3417 0.8328 0.3366 1
Mn Mn12 2 0.4067 0.4152 0.4182 1
O O13 2 0.0228 0.7079 0.8093 1
O O14 2 0.0240 0.8930 0.2566 1
O O15 2 0.1025 0.4796 0.3355 1
O O16 2 0.1135 0.2663 0.8997 1
O O17 2 0.1948 0.0642 0.4234 1
O O18 2 0.2257 0.8490 0.9952 1
O O19 2 0.2771 0.6499 0.5087 1
O O20 2 0.3016 0.4403 0.0750 1
O O21 2 0.3534 0.2456 0.5960 1
O O22 2 0.3955 0.0238 0.1586 1
O O23 2 0.4375 0.6136 0.2323 1
O O24 2 0.4811 0.7929 0.6918 1
] | 0.805 | 0.08880308880308882 |
MP | Mo2Se3S | data_[Mo4Se6S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2875]
_cell_length_b [3.2875]
_cell_length_c [37.3086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mo2Se3S]
_chemical_formula_sum '[Mo4 Se6 S2]'
_cell_volume [349.2028]
_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
[
Mo Mo0 1 0.3333 0.6667 0.0939 1
Mo Mo1 1 0.3333 0.6667 0.4696 1
Mo Mo2 1 0.6667 0.3333 0.2818 1
Mo Mo3 1 0.6667 0.3333 0.6576 1
Se Se4 1 0.3333 0.6667 0.6123 1
Se Se5 1 0.3333 0.6667 0.7027 1
Se Se6 1 0.6667 0.3333 0.0487 1
Se Se7 1 0.6667 0.3333 0.1391 1
Se Se8 1 0.6667 0.3333 0.4244 1
Se Se9 1 0.6667 0.3333 0.5149 1
S S10 1 0.3333 0.6667 0.2406 1
S S11 1 0.3333 0.6667 0.3230 1
] | 0.538 | 0.05934914506343079 |
MP | NiGe3O8 | data_[Ni4Ge12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [8.1204]
_cell_length_b [8.1204]
_cell_length_c [8.1204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [NiGe3O8]
_chemical_formula_sum '[Ni4 Ge12 O32]'
_cell_volume [535.4700]
_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
[
Ni Ni0 4 0.1250 0.8750 0.3750 1
Ge Ge1 12 0.1220 0.6250 0.1280 1
O O2 24 0.1080 0.3871 0.1155 1
O O3 8 0.1115 0.6115 0.8885 1
] | 1.927 | 0.21257584114726974 |
MP | Ba2YGaTe5 | data_[Ba8Y4Ga4Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5221]
_cell_length_b [20.4470]
_cell_length_c [14.3511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2YGaTe5]
_chemical_formula_sum '[Ba8 Y4 Ga4 Te20]'
_cell_volume [1326.9385]
_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 0.0000 0.1210 0.1825 1
Ba Ba1 4 0.0000 0.1275 0.8209 1
Y Y2 4 0.0000 0.2051 0.5206 1
Ga Ga3 4 0.0000 0.4409 0.9242 1
Te Te4 4 0.0000 0.0455 0.5323 1
Te Te5 4 0.0000 0.2959 0.1648 1
Te Te6 4 0.0000 0.3132 0.8673 1
Te Te7 4 0.0000 0.3521 0.5031 1
Te Te8 4 0.0000 0.4983 0.2639 1
] | 0.422 | 0.046552675124103694 |
MP | Er3S3OF | data_[Er6S6O2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.7636]
_cell_length_b [3.7636]
_cell_length_c [20.9828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Er3S3OF]
_chemical_formula_sum '[Er6 S6 O2 F2]'
_cell_volume [297.2146]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.0000 0.3136 1
Er Er1 2 0.0000 0.0000 0.0000 1
S S2 4 0.0000 0.0000 0.1286 1
S S3 2 0.0000 0.0000 0.5000 1
O O4 2 0.0000 0.5000 0.7500 1
F F5 2 0.0000 0.5000 0.2500 1
] | 0.472 | 0.05206839492553778 |
MP | Li3MnCr3O8 | data_[Li6Mn2Cr6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2540]
_cell_length_b [5.8818]
_cell_length_c [5.9309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3MnCr3O8]
_chemical_formula_sum '[Li6 Mn2 Cr6 O16]'
_cell_volume [293.7008]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
Li Li1 2 0.0000 0.5000 0.0000 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
Cr Cr3 4 0.2500 0.2500 0.5000 1
Cr Cr4 2 0.0000 0.5000 0.5000 1
O O5 8 0.0094 0.2469 0.2869 1
O O6 4 0.2349 0.5000 0.7149 1
O O7 4 0.2362 0.0000 0.7222 1
] | 0.568 | 0.06265857694429122 |
MP | Na3AlF6 | data_[Na9Al3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.5945]
_cell_length_b [5.5945]
_cell_length_c [13.8359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na3AlF6]
_chemical_formula_sum '[Na9 Al3 F18]'
_cell_volume [375.0274]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.0000 0.2512 1
Na Na1 3 0.0000 0.0000 0.0000 1
Al Al2 3 -0.0000 0.0000 0.5000 1
F F3 18 0.0430 0.6160 0.2426 1
] | 6.556 | 0.7232211803640376 |
MP | LiF | data_[Li1F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [2.5595]
_cell_length_b [2.5595]
_cell_length_c [2.5595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LiF]
_chemical_formula_sum '[Li1 F1]'
_cell_volume [16.7680]
_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 0.0000 0.0000 0.0000 1
F F1 1 0.5000 0.5000 0.5000 1
] | 7.559 | 0.8338665195808054 |
MP | Ru2C10S5Cl4O5 | data_[Ru8C40S20Cl16O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.6694]
_cell_length_b [17.2096]
_cell_length_c [15.9813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9613]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ru2C10S5Cl4O5]
_chemical_formula_sum '[Ru8 C40 S20 Cl16 O20]'
_cell_volume [2932.8504]
_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
[
Ru Ru0 4 0.1663 0.0103 0.2758 1
Ru Ru1 4 0.3226 0.6033 0.6963 1
C C2 4 0.0196 0.6615 0.4556 1
C C3 4 0.0704 0.1570 0.1241 1
C C4 4 0.0734 0.0996 0.7245 1
C C5 4 0.1029 0.1593 0.6887 1
C C6 4 0.1267 0.6805 0.1826 1
C C7 4 0.2088 0.7182 0.1651 1
C C8 4 0.3647 0.0964 0.4839 1
C C9 4 0.3670 0.0253 0.5095 1
C C10 4 0.3753 0.1078 0.9033 1
C C11 4 0.4701 0.0736 0.8981 1
S S12 4 0.0333 0.0160 0.7459 1
S S13 4 0.1170 0.1341 0.2301 1
S S14 4 0.2208 0.0478 0.4228 1
S S15 4 0.2726 0.7159 0.6274 1
S S16 4 0.3883 0.5661 0.5924 1
Cl Cl17 4 0.1224 0.5361 0.6223 1
Cl Cl18 4 0.2354 0.6231 0.8118 1
Cl Cl19 4 0.3759 0.0222 0.2810 1
Cl Cl20 4 0.4814 0.1500 0.7035 1
O O21 4 0.1180 0.0633 0.4496 1
O O22 4 0.1208 0.1952 0.2942 1
O O23 4 0.1308 0.5431 0.2826 1
O O24 4 0.2986 0.5340 0.5060 1
O O25 4 0.3119 0.7396 0.5552 1
] | 0.427 | 0.047104247104247106 |
MP | LiV(PO3)4 | data_[Li4V4P16O48]
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 [C2/c]
_cell_length_a [15.4908]
_cell_length_b [7.3669]
_cell_length_c [9.7164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiV(PO3)4]
_chemical_formula_sum '[Li4 V4 P16 O48]'
_cell_volume [937.2347]
_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 0.1912 0.2500 1
V V1 4 0.0000 0.3675 0.7500 1
P P2 8 0.1315 0.0800 0.6407 1
P P3 8 0.1352 0.3312 0.1602 1
O O4 8 0.0680 0.5797 0.7099 1
O O5 8 0.0801 0.0848 0.4616 1
O O6 8 0.0969 0.7997 0.2266 1
O O7 8 0.1077 0.3549 0.9876 1
O O8 8 0.1361 0.1236 0.2082 1
O O9 8 0.2479 0.3931 0.2847 1
] | 2.074 | 0.22879205736348593 |
MP | SrMg30CrO32 | data_[Sr1Mg30Cr1O32]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6270]
_cell_length_b [8.6270]
_cell_length_c [8.5898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrMg30CrO32]
_chemical_formula_sum '[Sr1 Mg30 Cr1 O32]'
_cell_volume [639.2931]
_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
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2569 0.2548 1
Mg Mg2 8 0.2507 0.5000 0.2507 1
Mg Mg3 4 0.2509 0.2509 0.5000 1
Mg Mg4 4 0.2552 0.2552 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 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Cr Cr9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2494 0.2494 0.2499 1
O O11 4 0.0000 0.2613 0.5000 1
O O12 4 0.0000 0.2702 0.0000 1
O O13 4 0.0000 0.5000 0.2524 1
O O14 4 0.2520 0.5000 0.5000 1
O O15 4 0.2540 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2682 1
O O17 2 0.5000 0.5000 0.2506 1
] | 0.531 | 0.05857694429123001 |
MP | Li2Cr3O10 | data_[Li8Cr12O40]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7970]
_cell_length_b [16.9181]
_cell_length_c [8.8585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7863]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Cr3O10]
_chemical_formula_sum '[Li8 Cr12 O40]'
_cell_volume [836.6070]
_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 0.0765 0.1723 0.5265 1
Li Li1 4 0.4777 0.6053 0.1337 1
Cr Cr2 4 0.0981 0.5020 0.2338 1
Cr Cr3 4 0.2615 0.5894 0.6044 1
Cr Cr4 4 0.4237 0.7267 0.4482 1
O O5 4 0.0090 0.0862 0.6415 1
O O6 4 0.0240 0.6425 0.5141 1
O O7 4 0.1145 0.0672 0.3777 1
O O8 4 0.1611 0.7376 0.8709 1
O O9 4 0.1959 0.5038 0.4719 1
O O10 4 0.3257 0.5300 0.2321 1
O O11 4 0.3573 0.5650 0.8109 1
O O12 4 0.3703 0.2048 0.4432 1
O O13 4 0.4242 0.6892 0.2779 1
O O14 4 0.4776 0.6492 0.6109 1
] | 2.04 | 0.22504136789851079 |
MP | MoWSeS3 | data_[Mo2W2Se2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2199]
_cell_length_b [3.2199]
_cell_length_c [36.3595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MoWSeS3]
_chemical_formula_sum '[Mo2 W2 Se2 S6]'
_cell_volume [326.4618]
_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
[
Mo Mo0 1 0.0000 0.0000 0.0939 1
Mo Mo1 1 0.0000 0.0000 0.4697 1
W W2 1 0.3333 0.6667 0.2818 1
W W3 1 0.3333 0.6667 0.6575 1
Se Se4 1 0.3333 0.6667 0.0468 1
Se Se5 1 0.3333 0.6667 0.1410 1
S S6 1 0.0000 0.0000 0.2389 1
S S7 1 0.0000 0.0000 0.3248 1
S S8 1 0.0000 0.0000 0.6146 1
S S9 1 0.0000 0.0000 0.7005 1
S S10 1 0.3333 0.6667 0.4269 1
S S11 1 0.3333 0.6667 0.5125 1
] | 0.554 | 0.0611141753998897 |
MP | KPr9(Si3O13)2 | data_[K1Pr9Si6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.7172]
_cell_length_b [9.7172]
_cell_length_c [7.2173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [KPr9(Si3O13)2]
_chemical_formula_sum '[K1 Pr9 Si6 O26]'
_cell_volume [590.1824]
_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
[
K K0 1 0.0000 0.0000 0.4988 1
Pr Pr1 3 0.0923 0.6581 0.7485 1
Pr Pr2 3 0.0999 0.4209 0.2515 1
Pr Pr3 1 0.0000 0.0000 0.9977 1
Pr Pr4 1 0.6667 0.3333 0.4991 1
Pr Pr5 1 0.6667 0.3333 0.9994 1
Si Si6 3 0.3066 0.0381 0.7534 1
Si Si7 3 0.3653 0.3001 0.2440 1
O O8 3 0.0207 0.8258 0.2289 1
O O9 3 0.0825 0.3283 0.9343 1
O O10 3 0.0826 0.3385 0.5740 1
O O11 3 0.2193 0.1440 0.7692 1
O O12 3 0.4259 0.4126 0.4323 1
O O13 3 0.4391 0.4220 0.0646 1
O O14 3 0.4606 0.1984 0.2494 1
O O15 3 0.5023 0.1547 0.7494 1
O O16 1 0.3333 0.6667 0.2512 1
O O17 1 0.3333 0.6667 0.7559 1
] | 4.439 | 0.4896856039713183 |
MP | GaI3 | data_[Ga4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1510]
_cell_length_b [6.6935]
_cell_length_c [12.7116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GaI3]
_chemical_formula_sum '[Ga4 I12]'
_cell_volume [820.7648]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.1911 0.0032 0.0469 1
I I1 4 0.0011 0.7112 0.3897 1
I I2 4 0.3182 0.2334 0.9553 1
I I3 4 0.3239 0.7229 0.7018 1
] | 2.372 | 0.2616657473800331 |
MP | LiSiPCO7 | data_[Li2Si2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
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]
_cell_length_a [4.9687]
_cell_length_b [6.0301]
_cell_length_c [8.4376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7202]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiSiPCO7]
_chemical_formula_sum '[Li2 Si2 P2 C2 O14]'
_cell_volume [251.9488]
_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 0.2319 0.4782 0.8055 1
Si Si1 2 0.2113 0.7481 0.3339 1
P P2 2 0.2640 0.2543 0.4329 1
C C3 2 0.2734 0.7515 0.0689 1
O O4 2 0.0363 0.7531 0.1331 1
O O5 2 0.0996 0.2584 0.5808 1
O O6 2 0.1921 0.0519 0.3272 1
O O7 2 0.2029 0.4568 0.3272 1
O O8 2 0.3133 0.7347 0.9272 1
O O9 2 0.4311 0.7516 0.5071 1
O O10 2 0.4652 0.7635 0.1910 1
] | 5.918 | 0.6528405956977386 |
MP | K2ZrGe2O7 | data_[K8Zr4Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1179]
_cell_length_b [5.6472]
_cell_length_c [13.1989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2ZrGe2O7]
_chemical_formula_sum '[K8 Zr4 Ge8 O28]'
_cell_volume [729.2891]
_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 0.1471 0.2123 0.6778 1
Zr Zr1 4 0.2500 0.2500 0.0000 1
Ge Ge2 8 0.0373 0.2793 0.3778 1
O O3 8 0.1244 0.4525 0.8729 1
O O4 8 0.1249 0.3382 0.1010 1
O O5 8 0.1319 0.0560 0.4558 1
O O6 4 0.0000 0.1396 0.2500 1
] | 3.915 | 0.4318808604522891 |
MP | LiVFeP2(HO5)2 | data_[Li3V3Fe3P6H6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2102]
_cell_length_b [7.3637]
_cell_length_c [14.5061]
_cell_angle_alpha [91.9234]
_cell_angle_beta [94.1459]
_cell_angle_gamma [105.4538]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVFeP2(HO5)2]
_chemical_formula_sum '[Li3 V3 Fe3 P6 H6 O30]'
_cell_volume [534.2121]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2587 0.0367 0.1874 1
Li Li1 1 0.4076 0.6305 0.4785 1
Li Li2 1 0.7406 0.9645 0.8129 1
V V3 1 0.0035 0.0061 0.4992 1
V V4 1 0.3374 0.3384 0.8337 1
V V5 1 0.6619 0.6600 0.1665 1
Fe Fe6 1 0.3331 0.3332 0.3333 1
Fe Fe7 1 0.6659 0.6625 0.6664 1
Fe Fe8 1 0.9992 0.9995 0.9998 1
P P9 1 0.0735 0.3990 0.6239 1
P P10 1 0.2572 0.9385 0.7085 1
P P11 1 0.4053 0.7328 0.9574 1
P P12 1 0.5935 0.2660 0.0427 1
P P13 1 0.7437 0.0666 0.2918 1
P P14 1 0.9222 0.5999 0.3745 1
H H15 1 0.0973 0.7447 0.0961 1
H H16 1 0.2171 0.5643 0.2314 1
H H17 1 0.4488 0.1024 0.4353 1
H H18 1 0.5680 0.9204 0.5696 1
H H19 1 0.7813 0.4271 0.7703 1
H H20 1 0.9009 0.2552 0.9038 1
O O21 1 0.0179 0.1734 0.8895 1
O O22 1 0.0331 0.1445 0.2654 1
O O23 1 0.0663 0.7784 0.4382 1
O O24 1 0.0828 0.3500 0.7280 1
O O25 1 0.0964 0.4629 0.3918 1
O O26 1 0.2328 0.8688 0.9420 1
O O27 1 0.2597 0.9842 0.6037 1
O O28 1 0.2700 0.5464 0.8984 1
O O29 1 0.2975 0.1595 0.4354 1
O O30 1 0.3118 0.1815 0.0733 1
O O31 1 0.3541 0.4848 0.5926 1
O O32 1 0.3682 0.5070 0.2309 1
O O33 1 0.4063 0.1158 0.7715 1
O O34 1 0.4129 0.6861 0.0622 1
O O35 1 0.4281 0.7991 0.7255 1
O O36 1 0.5705 0.2042 0.2749 1
O O37 1 0.5856 0.3125 0.9382 1
O O38 1 0.5995 0.8883 0.2284 1
O O39 1 0.6333 0.5218 0.4013 1
O O40 1 0.6339 0.4879 0.7726 1
O O41 1 0.6863 0.8393 0.5556 1
O O42 1 0.6872 0.8176 0.9269 1
O O43 1 0.7290 0.4532 0.1016 1
O O44 1 0.7419 0.0153 0.3957 1
O O45 1 0.7672 0.1310 0.0582 1
O O46 1 0.9028 0.5365 0.6096 1
O O47 1 0.9239 0.6513 0.2708 1
O O48 1 0.9364 0.2130 0.5646 1
O O49 1 0.9689 0.8641 0.7346 1
O O50 1 0.9795 0.8257 0.1105 1
] | 1.538 | 0.16966354109211254 |
MP | Al2Si2PbO8 | data_[Al16Si16Pb8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3003]
_cell_length_b [13.2163]
_cell_length_c [8.4896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9721]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Al2Si2PbO8]
_chemical_formula_sum '[Al16 Si16 Pb8 O64]'
_cell_volume [1469.7624]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.0778 0.3704 0.0227 1
Al Al1 8 0.1336 0.0706 0.3874 1
Si Si2 8 0.0768 0.1366 0.0144 1
Si Si3 8 0.1407 0.4264 0.3973 1
Pb Pb4 8 0.1764 0.2445 0.6963 1
O O5 8 0.0478 0.1315 0.4957 1
O O6 8 0.0557 0.3741 0.4916 1
O O7 8 0.1043 0.2495 0.9497 1
O O8 8 0.1174 0.0599 0.8890 1
O O9 8 0.1281 0.4520 0.8939 1
O O10 8 0.1344 0.1210 0.1979 1
O O11 8 0.1411 0.3799 0.2201 1
O O12 8 0.2499 0.3838 0.5012 1
] | 4.304 | 0.4747931605074463 |
MP | LiNiPO4 | data_[Li12Ni12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4875]
_cell_length_b [7.6932]
_cell_length_c [17.2755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0254]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiNiPO4]
_chemical_formula_sum '[Li12 Ni12 P12 O48]'
_cell_volume [995.7469]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0142 0.1349 0.7564 1
Li Li1 4 0.2764 0.0167 0.0631 1
Li Li2 4 0.3644 0.0319 0.5858 1
Ni Ni3 4 0.0009 0.6667 0.0812 1
Ni Ni4 4 0.3291 0.1722 0.2432 1
Ni Ni5 4 0.3494 0.6698 0.4017 1
P P6 4 0.0286 0.7335 0.9247 1
P P7 4 0.3183 0.7238 0.7312 1
P P8 4 0.3538 0.2393 0.9128 1
O O9 4 0.0909 0.2191 0.6760 1
O O10 4 0.0924 0.2157 0.0336 1
O O11 4 0.1214 0.5562 0.9618 1
O O12 4 0.1472 0.2279 0.8705 1
O O13 4 0.1797 0.6311 0.4498 1
O O14 4 0.2070 0.7404 0.7813 1
O O15 4 0.2670 0.6280 0.1630 1
O O16 4 0.2714 0.5506 0.6792 1
O O17 4 0.4053 0.1114 0.3682 1
O O18 4 0.4278 0.2251 0.5118 1
O O19 4 0.4293 0.0680 0.8956 1
O O20 4 0.4825 0.2289 0.6976 1
] | 3.479 | 0.3837837837837838 |
MP | BaNb2(FeO3)4 | data_[Ba4Nb8Fe16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [10.1358]
_cell_length_b [10.1358]
_cell_length_c [8.9455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [BaNb2(FeO3)4]
_chemical_formula_sum '[Ba4 Nb8 Fe16 O48]'
_cell_volume [919.0162]
_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 0.0000 0.0000 0.2155 1
Nb Nb1 8 0.1424 0.6584 0.5000 1
Fe Fe2 16 0.1534 0.6716 0.1666 1
O O3 16 0.0394 0.3312 0.1688 1
O O4 16 0.1566 0.8016 0.3332 1
O O5 8 0.0478 0.3389 0.5000 1
O O6 8 0.1507 0.7999 0.0000 1
] | 1.735 | 0.19139547710976285 |
MP | LiFe2(CO3)3 | data_[Li1Fe2C3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.8738]
_cell_length_b [4.9836]
_cell_length_c [6.0827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LiFe2(CO3)3]
_chemical_formula_sum '[Li1 Fe2 C3 O9]'
_cell_volume [168.9370]
_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 0.2256 0.5000 0.8104 1
Fe Fe1 1 0.0774 0.0000 0.0894 1
Fe Fe2 1 0.4085 0.5000 0.3970 1
C C3 1 0.1499 0.0000 0.5508 1
C C4 1 0.5399 0.0000 0.1359 1
C C5 1 0.7572 0.5000 0.7575 1
O O6 2 0.1635 0.2233 0.4418 1
O O7 2 0.4208 0.2224 0.1474 1
O O8 1 0.1109 0.0000 0.7441 1
O O9 1 0.5368 0.5000 0.7636 1
O O10 1 0.7370 0.0000 0.0994 1
O O11 1 0.7648 0.5000 0.5435 1
O O12 1 0.9458 0.5000 0.9317 1
] | 1.674 | 0.18466629895201325 |
MP | KDy2Cl7 | data_[K4Dy8Cl28]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9629]
_cell_length_b [12.6333]
_cell_length_c [13.4341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7328]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KDy2Cl7]
_chemical_formula_sum '[K4 Dy8 Cl28]'
_cell_volume [1181.6373]
_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 0.2586 0.2006 0.9633 1
Dy Dy1 4 0.2269 0.6592 0.2525 1
Dy Dy2 4 0.2751 0.5381 0.7624 1
Cl Cl3 4 0.0146 0.6793 0.8259 1
Cl Cl4 4 0.0347 0.0571 0.1304 1
Cl Cl5 4 0.0433 0.0878 0.3760 1
Cl Cl6 4 0.2462 0.6863 0.6104 1
Cl Cl7 4 0.4465 0.5254 0.3653 1
Cl Cl8 4 0.4778 0.5744 0.1229 1
Cl Cl9 4 0.4966 0.7034 0.8253 1
] | 4.673 | 0.5154991726420298 |
MP | CaGe7N10 | data_[Ca2Ge14N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.1874]
_cell_length_b [7.2250]
_cell_length_c [10.2566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CaGe7N10]
_chemical_formula_sum '[Ca2 Ge14 N20]'
_cell_volume [514.5968]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.9035 0.0191 0.1358 1
Ge Ge1 2 0.1139 0.3934 0.0748 1
Ge Ge2 2 0.2989 0.3761 0.3840 1
Ge Ge3 2 0.3494 0.0245 0.0209 1
Ge Ge4 2 0.4871 0.3698 0.6889 1
Ge Ge5 2 0.5466 0.0271 0.3269 1
Ge Ge6 2 0.6642 0.3652 0.9930 1
Ge Ge7 2 0.8507 0.3747 0.3127 1
N N8 2 0.0802 0.4195 0.4427 1
N N9 2 0.1417 0.1514 0.0351 1
N N10 2 0.2872 0.4965 0.2249 1
N N11 2 0.3202 0.1250 0.3655 1
N N12 2 0.4583 0.1185 0.6742 1
N N13 2 0.4986 0.4597 0.5234 1
N N14 2 0.5774 0.1246 0.9823 1
N N15 2 0.7075 0.4146 0.8253 1
N N16 2 0.7705 0.1384 0.3255 1
N N17 2 0.8865 0.3708 0.1332 1
] | 2.625 | 0.2895752895752896 |
MP | TlCu7Se4 | data_[Tl2Cu14Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.8368]
_cell_length_b [3.9338]
_cell_length_c [10.4553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlCu7Se4]
_chemical_formula_sum '[Tl2 Cu14 Se8]'
_cell_volume [434.4487]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.4971 0.5000 0.9980 1
Cu Cu1 2 0.0230 0.0000 0.3979 1
Cu Cu2 2 0.1319 0.5000 0.6514 1
Cu Cu3 2 0.2185 0.0000 0.8942 1
Cu Cu4 2 0.2869 0.5000 0.1162 1
Cu Cu5 2 0.3199 0.0000 0.5332 1
Cu Cu6 2 0.3735 0.0000 0.3492 1
Cu Cu7 2 0.4762 0.5000 0.6019 1
Se Se8 2 0.0658 0.5000 0.8143 1
Se Se9 2 0.2405 0.0000 0.6704 1
Se Se10 2 0.2515 0.5000 0.3251 1
Se Se11 2 0.4366 0.0000 0.1882 1
] | 0.051 | 0.005626034197462769 |
MP | Li2Mn2O3 | data_[Li4Mn4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9977]
_cell_length_b [5.4664]
_cell_length_c [5.4336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Mn2O3]
_chemical_formula_sum '[Li4 Mn4 O6]'
_cell_volume [162.0918]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.4415 0.1543 0.3183 1
Mn Mn1 4 0.1470 0.5954 0.2672 1
O O2 4 0.2001 0.5405 0.8935 1
O O3 2 0.5000 0.0000 0.0000 1
] | 1.594 | 0.17584114726971872 |
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