Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | Ca8Ti3Mn5O20 | data_[Ca32Ti12Mn20O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.1961]
_cell_length_b [11.3342]
_cell_length_c [15.4470]
_cell_angle_alpha [89.9541]
_cell_angle_beta [89.2034]
_cell_angle_gamma [88.1474]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca8Ti3Mn5O20]
_chemical_formula_sum '[Ca32 Ti12 Mn20 O80]'
_cell_volume [1958.9915]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0210 0.5400 0.6205 1
Ca Ca1 1 0.0212 0.0163 0.6217 1
Ca Ca2 1 0.0250 0.5385 0.1240 1
Ca Ca3 1 0.0250 0.0340 0.1219 1
Ca Ca4 1 0.0452 0.0118 0.8798 1
Ca Ca5 1 0.0452 0.0154 0.3828 1
Ca Ca6 1 0.0456 0.5161 0.3875 1
Ca Ca7 1 0.0459 0.5130 0.8792 1
Ca Ca8 1 0.2250 0.2542 0.6176 1
Ca Ca9 1 0.2318 0.7522 0.6145 1
Ca Ca10 1 0.2415 0.2554 0.1242 1
Ca Ca11 1 0.2466 0.7535 0.1254 1
Ca Ca12 1 0.2502 0.7670 0.3767 1
Ca Ca13 1 0.2602 0.2592 0.3783 1
Ca Ca14 1 0.2653 0.2461 0.8631 1
Ca Ca15 1 0.2695 0.7475 0.8591 1
Ca Ca16 1 0.4474 0.9775 0.6213 1
Ca Ca17 1 0.4541 0.4775 0.6260 1
Ca Ca18 1 0.4545 0.4799 0.1234 1
Ca Ca19 1 0.4581 0.9821 0.1224 1
Ca Ca20 1 0.4723 0.9864 0.3742 1
Ca Ca21 1 0.4724 0.9781 0.8671 1
Ca Ca22 1 0.4811 0.4771 0.8726 1
Ca Ca23 1 0.4885 0.4868 0.3711 1
Ca Ca24 1 0.7553 0.7148 0.3944 1
Ca Ca25 1 0.7553 0.2681 0.8871 1
Ca Ca26 1 0.7576 0.2656 0.3888 1
Ca Ca27 1 0.7589 0.7466 0.8914 1
Ca Ca28 1 0.7677 0.2178 0.6220 1
Ca Ca29 1 0.7716 0.7325 0.1200 1
Ca Ca30 1 0.7727 0.2217 0.1205 1
Ca Ca31 1 0.7802 0.7370 0.6154 1
Ti Ti32 1 0.0053 0.7841 0.2556 1
Ti Ti33 1 0.0060 0.2837 0.2544 1
Ti Ti34 1 0.0119 0.2738 0.9965 1
Ti Ti35 1 0.0189 0.7696 0.9962 1
Ti Ti36 1 0.7349 0.9432 0.7433 1
Ti Ti37 1 0.7358 0.9418 0.2461 1
Ti Ti38 1 0.7372 0.4469 0.2329 1
Ti Ti39 1 0.7534 0.0147 0.4695 1
Ti Ti40 1 0.7544 0.0188 0.9735 1
Ti Ti41 1 0.7649 0.5140 0.9848 1
Ti Ti42 1 0.9947 0.2793 0.7524 1
Ti Ti43 1 0.9985 0.2718 0.5006 1
Mn Mn44 1 0.0060 0.7619 0.4955 1
Mn Mn45 1 0.0064 0.7734 0.7557 1
Mn Mn46 1 0.2465 0.9995 0.7479 1
Mn Mn47 1 0.2479 0.5002 0.7494 1
Mn Mn48 1 0.2492 0.0032 0.5006 1
Mn Mn49 1 0.2553 0.0098 0.2480 1
Mn Mn50 1 0.2554 0.5070 0.2508 1
Mn Mn51 1 0.2570 0.4962 0.9998 1
Mn Mn52 1 0.2578 0.9940 0.9998 1
Mn Mn53 1 0.2591 0.5022 0.5011 1
Mn Mn54 1 0.4925 0.2458 0.7425 1
Mn Mn55 1 0.4992 0.2252 0.9915 1
Mn Mn56 1 0.4992 0.2334 0.5003 1
Mn Mn57 1 0.4998 0.7521 0.2537 1
Mn Mn58 1 0.5003 0.2515 0.2528 1
Mn Mn59 1 0.5033 0.7262 0.9932 1
Mn Mn60 1 0.5056 0.7259 0.4905 1
Mn Mn61 1 0.5068 0.7461 0.7464 1
Mn Mn62 1 0.7251 0.4464 0.7351 1
Mn Mn63 1 0.7719 0.5052 0.5263 1
O O64 1 0.0003 0.7450 0.6209 1
O O65 1 0.0653 0.4176 0.7374 1
O O66 1 0.0784 0.4196 0.2385 1
O O67 1 0.0803 0.9192 0.2374 1
O O68 1 0.0861 0.4012 0.5180 1
O O69 1 0.0916 0.9271 0.7440 1
O O70 1 0.0956 0.4104 0.0160 1
O O71 1 0.1007 0.9088 0.0157 1
O O72 1 0.1052 0.9029 0.5103 1
O O73 1 0.1125 0.1679 0.7815 1
O O74 1 0.1194 0.6629 0.2670 1
O O75 1 0.1231 0.1656 0.2694 1
O O76 1 0.1283 0.1638 0.4780 1
O O77 1 0.1337 0.1698 0.9752 1
O O78 1 0.1409 0.6443 0.7774 1
O O79 1 0.1413 0.6675 0.9756 1
O O80 1 0.1591 0.6472 0.4779 1
O O81 1 0.2377 0.0445 0.6253 1
O O82 1 0.2436 0.5424 0.6271 1
O O83 1 0.2442 0.5446 0.1221 1
O O84 1 0.2443 0.0470 0.1203 1
O O85 1 0.2529 0.4550 0.8742 1
O O86 1 0.2538 0.9754 0.3761 1
O O87 1 0.2546 0.9572 0.8745 1
O O88 1 0.2547 0.4647 0.3779 1
O O89 1 0.3354 0.3471 0.7272 1
O O90 1 0.3453 0.8459 0.2347 1
O O91 1 0.3458 0.3451 0.2320 1
O O92 1 0.3493 0.8384 0.7238 1
O O93 1 0.3541 0.3480 0.5222 1
O O94 1 0.3722 0.3411 0.0304 1
O O95 1 0.3750 0.8380 0.5156 1
O O96 1 0.3753 0.8419 0.0330 1
O O97 1 0.3958 0.0918 0.4909 1
O O98 1 0.4007 0.0927 0.7558 1
O O99 1 0.4010 0.0819 0.9825 1
O O100 1 0.4031 0.5833 0.9847 1
O O101 1 0.4219 0.5843 0.4957 1
O O102 1 0.4308 0.5918 0.2509 1
O O103 1 0.4329 0.0902 0.2505 1
O O104 1 0.4444 0.5827 0.7536 1
O O105 1 0.5464 0.2804 0.8683 1
O O106 1 0.5517 0.2908 0.3791 1
O O107 1 0.5556 0.7874 0.8728 1
O O108 1 0.5583 0.7946 0.3764 1
O O109 1 0.6025 0.3413 0.6632 1
O O110 1 0.6084 0.8829 0.6849 1
O O111 1 0.6142 0.3673 0.1794 1
O O112 1 0.6155 0.8723 0.1857 1
O O113 1 0.6426 0.1100 0.5273 1
O O114 1 0.6445 0.1155 0.0302 1
O O115 1 0.6495 0.6178 0.0314 1
O O116 1 0.6522 0.6439 0.5183 1
O O117 1 0.7006 0.0214 0.3523 1
O O118 1 0.7025 0.5106 0.3380 1
O O119 1 0.7050 0.0141 0.8563 1
O O120 1 0.7141 0.4966 0.8719 1
O O121 1 0.7754 0.8690 0.0101 1
O O122 1 0.7881 0.8658 0.5007 1
O O123 1 0.8012 0.3617 0.0169 1
O O124 1 0.8160 0.8033 0.7559 1
O O125 1 0.8164 0.5455 0.6537 1
O O126 1 0.8213 0.0289 0.6724 1
O O127 1 0.8216 0.5443 0.1655 1
O O128 1 0.8216 0.0354 0.1794 1
O O129 1 0.8244 0.2866 0.7529 1
O O130 1 0.8244 0.8019 0.2584 1
O O131 1 0.8275 0.3064 0.2503 1
O O132 1 0.8285 0.3373 0.5119 1
O O133 1 0.8865 0.1021 0.4679 1
O O134 1 0.8873 0.1089 0.9760 1
O O135 1 0.8937 0.6122 0.9765 1
O O136 1 0.9055 0.6202 0.4782 1
O O137 1 0.9657 0.8155 0.8887 1
O O138 1 0.9682 0.3166 0.8835 1
O O139 1 0.9800 0.3061 0.3756 1
O O140 1 0.9852 0.7458 0.1221 1
O O141 1 0.9895 0.8088 0.3749 1
O O142 1 0.9895 0.2387 0.1234 1
O O143 1 0.9952 0.2272 0.6269 1
] | 0.465 | 0.094 | 0.1954 | 0.0886 |
MP | AlVO3 | data_[Al16V16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [25.7650]
_cell_length_b [5.8798]
_cell_length_c [5.8372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [AlVO3]
_chemical_formula_sum '[Al16 V16 O48]'
_cell_volume [861.5299]
_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
[
Al Al0 2 0.0038 0.0000 0.0081 1
Al Al1 2 0.0395 0.5000 0.7822 1
Al Al2 2 0.0396 0.5000 0.3008 1
Al Al3 2 0.1614 0.5000 0.6583 1
Al Al4 2 0.2078 0.0000 0.4606 1
Al Al5 2 0.2539 0.5000 0.2560 1
Al Al6 2 0.3778 0.5000 0.1346 1
Al Al7 2 0.4150 0.0000 0.9254 1
V V8 4 0.1253 0.2440 0.1267 1
V V9 4 0.2907 0.2436 0.7942 1
V V10 4 0.4592 0.2499 0.4613 1
V V11 2 0.2075 0.0000 0.9589 1
V V12 2 0.3778 0.5000 0.6254 1
O O13 4 0.0355 0.2937 0.5380 1
O O14 4 0.0419 0.2700 0.0448 1
O O15 4 0.2046 0.2464 0.6990 1
O O16 4 0.2111 0.2475 0.2185 1
O O17 4 0.3749 0.2608 0.8922 1
O O18 4 0.3822 0.2863 0.3710 1
O O19 2 0.1188 0.5000 0.3632 1
O O20 2 0.1191 0.5000 0.8726 1
O O21 2 0.1298 0.0000 0.9058 1
O O22 2 0.1360 0.0000 0.3569 1
O O23 2 0.2799 0.0000 0.5618 1
O O24 2 0.2848 0.0000 0.0118 1
O O25 2 0.2947 0.5000 0.5530 1
O O26 2 0.2969 0.5000 0.0453 1
O O27 2 0.4580 0.5000 0.2004 1
O O28 2 0.4597 0.0000 0.7234 1
O O29 2 0.4604 0.5000 0.7143 1
O O30 2 0.4608 0.0000 0.2103 1
] | 1.168 | 0.089 | 0.3439 | 0.0849 |
MP | Mn3Ni2P6WO24 | data_[Mn9Ni6P18W3O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7133]
_cell_length_b [8.7133]
_cell_length_c [20.9144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Mn3Ni2P6WO24]
_chemical_formula_sum '[Mn9 Ni6 P18 W3 O72]'
_cell_volume [1375.1338]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 3 0.0000 0.0000 0.1456 1
Mn Mn1 3 0.0000 0.0000 0.3572 1
Mn Mn2 3 0.0000 0.0000 0.6433 1
Ni Ni3 3 0.0000 0.0000 0.0077 1
Ni Ni4 3 0.0000 0.0000 0.5011 1
P P5 9 0.0079 0.7092 0.2494 1
P P6 9 0.0348 0.3673 0.4150 1
W W7 3 0.0000 0.0000 0.8576 1
O O8 9 0.0062 0.8313 0.9193 1
O O9 9 0.0171 0.1917 0.8086 1
O O10 9 0.0235 0.1910 0.4314 1
O O11 9 0.1272 0.6703 0.9778 1
O O12 9 0.1334 0.6685 0.8550 1
O O13 9 0.1368 0.4622 0.3558 1
O O14 9 0.1668 0.6784 0.2409 1
O O15 9 0.1680 0.4839 0.7427 1
] | 0.041 | 0.063 | 0.0323 | 0.0651 |
MP | LiSbF6 | data_[Li3Sb3F18]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.3197]
_cell_length_b [5.3197]
_cell_length_c [13.8393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiSbF6]
_chemical_formula_sum '[Li3 Sb3 F18]'
_cell_volume [339.1675]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 -0.0000 0.0000 0.5000 1
Sb Sb1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0139 0.4058 0.7467 1
] | 4.933 | 0.0 | 0.6698 | 0.0 |
MP | AuBr | data_[Au4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4_2/ncm]
_cell_length_a [4.3798]
_cell_length_b [4.3798]
_cell_length_c [13.2974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [138]
_chemical_formula_structural [AuBr]
_chemical_formula_sum '[Au4 Br4]'
_cell_volume [255.0771]
_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
[
Au Au0 4 0.2500 0.2500 0.2500 1
Br Br1 4 0.0000 0.5000 0.1032 1
] | 1.688 | 0.0 | 0.4184 | 0.0 |
MP | LiAgF3 | data_[Li6Ag6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_122]
_cell_length_a [5.4314]
_cell_length_b [5.4314]
_cell_length_c [15.2307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [178]
_chemical_formula_structural [LiAgF3]
_chemical_formula_sum '[Li6 Ag6 F18]'
_cell_volume [389.1063]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0494 0.0989 0.7500 1
Ag Ag1 6 0.2942 0.7058 0.9167 1
F F2 12 0.0826 0.3672 0.6564 1
F F3 6 0.0000 0.2353 0.3333 1
] | 0.236 | 0.056 | 0.122 | 0.0594 |
MP | Li4Fe3(SiO4)3 | data_[Li16Fe12Si12O48]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9265]
_cell_length_b [8.7970]
_cell_length_c [17.7006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2043]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4Fe3(SiO4)3]
_chemical_formula_sum '[Li16 Fe12 Si12 O48]'
_cell_volume [1201.2697]
_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 0.0046 0.7016 0.7517 1
Li Li1 4 0.1197 0.5585 0.5966 1
Li Li2 4 0.3041 0.5674 0.9617 1
Li Li3 4 0.4253 0.0624 0.8172 1
Fe Fe4 4 0.0331 0.6402 0.0905 1
Fe Fe5 4 0.3317 0.6330 0.4277 1
Fe Fe6 4 0.3515 0.1462 0.2692 1
Si Si7 4 0.0323 0.2264 0.5917 1
Si Si8 4 0.3156 0.2323 0.9263 1
Si Si9 4 0.3514 0.7168 0.7653 1
O O10 4 0.0554 0.7226 0.5122 1
O O11 4 0.1134 0.7189 0.8782 1
O O12 4 0.1213 0.0570 0.6039 1
O O13 4 0.1395 0.7191 0.6886 1
O O14 4 0.1791 0.1412 0.1485 1
O O15 4 0.1965 0.1295 0.4328 1
O O16 4 0.2541 0.2180 0.8188 1
O O17 4 0.2783 0.0682 0.9548 1
O O18 4 0.3854 0.5500 0.8130 1
O O19 4 0.3930 0.6409 0.3305 1
O O20 4 0.4614 0.7240 0.7128 1
O O21 4 0.4826 0.7123 0.0202 1
] | 1.763 | 0.092 | 0.4277 | 0.0871 |
MP | BaTi(BO3)2 | data_[Ba3Ti3B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0743]
_cell_length_b [5.0743]
_cell_length_c [16.8183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [BaTi(BO3)2]
_chemical_formula_sum '[Ba3 Ti3 B6 O18]'
_cell_volume [375.0261]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.0000 1
Ti Ti1 3 -0.0000 0.0000 0.5000 1
B B2 6 0.0000 0.0000 0.2328 1
O O3 18 0.0245 0.4627 0.9025 1
] | 2.388 | 0.003 | 0.495 | 0.0058 |
MP | LiAlSi3O8 | data_[Li2Al2Si6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1304]
_cell_length_b [7.3372]
_cell_length_c [7.6050]
_cell_angle_alpha [115.8739]
_cell_angle_beta [110.0554]
_cell_angle_gamma [97.3000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiAlSi3O8]
_chemical_formula_sum '[Li2 Al2 Si6 O16]'
_cell_volume [317.7492]
_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 0.1504 0.2781 0.2487 1
Al Al1 2 0.2004 0.8522 0.1620 1
Si Si2 2 0.2445 0.1827 0.8271 1
Si Si3 2 0.2908 0.5729 0.7789 1
Si Si4 2 0.3722 0.7867 0.5497 1
O O5 2 0.0537 0.1283 0.8846 1
O O6 2 0.1606 0.7127 0.8874 1
O O7 2 0.2018 0.3235 0.7077 1
O O8 2 0.2726 0.5693 0.5533 1
O O9 2 0.2731 0.9668 0.6660 1
O O10 2 0.2889 0.7152 0.2959 1
O O11 2 0.3702 0.1227 0.3123 1
O O12 2 0.4583 0.3226 0.0559 1
] | 5.422 | 0.028 | 0.6935 | 0.0345 |
MP | V3O5F | data_[V6O10F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.0432]
_cell_length_b [4.6249]
_cell_length_c [13.8193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [V3O5F]
_chemical_formula_sum '[V6 O10 F2]'
_cell_volume [194.4969]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.2101 0.8437 1
V V1 2 0.0000 0.2180 0.1587 1
V V2 2 0.0000 0.2817 0.5013 1
O O3 2 0.0000 0.5203 0.0704 1
O O4 2 0.0000 0.5690 0.3949 1
O O5 2 0.0000 0.9371 0.9334 1
O O6 2 0.0000 0.9517 0.2648 1
O O7 2 0.0000 0.9645 0.6007 1
F F8 2 0.0000 0.5594 0.7321 1
] | 0.798 | 0.029 | 0.2755 | 0.0354 |
MP | K3Sb2N2O6F7 | data_[K6Sb4N4O12F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3199]
_cell_length_b [5.7667]
_cell_length_c [7.3071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5693]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Sb2N2O6F7]
_chemical_formula_sum '[K6 Sb4 N4 O12 F14]'
_cell_volume [645.3068]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2172 0.0000 0.7408 1
K K1 2 0.0000 0.5000 0.5000 1
Sb Sb2 4 0.0966 0.0000 0.2508 1
N N3 4 0.0914 0.5000 0.9209 1
O O4 8 0.0827 0.3095 0.8363 1
O O5 4 0.1079 0.5000 0.0929 1
F F6 8 0.1497 0.2353 0.4162 1
F F7 4 0.2125 0.0000 0.1294 1
F F8 2 0.0000 0.0000 0.5000 1
] | 2.962 | 0.063 | 0.5452 | 0.0651 |
MP | Tm2S3 | data_[Tm12S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.0787]
_cell_length_b [3.9761]
_cell_length_c [17.4721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6621]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tm2S3]
_chemical_formula_sum '[Tm12 S18]'
_cell_volume [692.1877]
_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
[
Tm Tm0 2 0.1245 0.7500 0.9298 1
Tm Tm1 2 0.1707 0.2500 0.7185 1
Tm Tm2 2 0.1870 0.7500 0.2205 1
Tm Tm3 2 0.1889 0.7500 0.5208 1
Tm Tm4 2 0.4509 0.2500 0.3850 1
Tm Tm5 2 0.4871 0.7500 0.8994 1
S S6 2 0.0081 0.7500 0.7680 1
S S7 2 0.0487 0.2500 0.5760 1
S S8 2 0.0521 0.7500 0.0752 1
S S9 2 0.2686 0.7500 0.3728 1
S S10 2 0.2900 0.2500 0.8685 1
S S11 2 0.3196 0.7500 0.6823 1
S S12 2 0.3618 0.2500 0.2175 1
S S13 2 0.3674 0.7500 0.0312 1
S S14 2 0.3845 0.2500 0.5326 1
] | 1.455 | 0.015 | 0.3874 | 0.021 |
MP | Ge(Te2As)2 | data_[Ge3Te12As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1271]
_cell_length_b [4.1271]
_cell_length_c [41.3688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ge(Te2As)2]
_chemical_formula_sum '[Ge3 Te12 As6]'
_cell_volume [610.2278]
_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
[
Ge Ge0 3 0.0000 0.0000 0.0000 1
Te Te1 6 0.0000 0.0000 0.1257 1
Te Te2 6 0.0000 0.0000 0.2906 1
As As3 6 0.0000 0.0000 0.4212 1
] | 0.359 | 0.142 | 0.164 | 0.1211 |
MP | LiYS2 | data_[Li1Y1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9237]
_cell_length_b [3.9237]
_cell_length_c [5.3206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiYS2]
_chemical_formula_sum '[Li1 Y1 S2]'
_cell_volume [81.9106]
_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 0.5000 0.5000 0.5000 1
Y Y1 1 0.0000 0.0000 0.0000 1
S S2 1 0.0000 0.0000 0.5000 1
S S3 1 0.5000 0.5000 0.0000 1
] | 0.377 | 0.076 | 0.1696 | 0.0752 |
MP | ScSiRu2 | data_[Sc2Si2Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.9846]
_cell_length_b [11.1791]
_cell_length_c [15.8127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ScSiRu2]
_chemical_formula_sum '[Sc2 Si2 Ru4]'
_cell_volume [1588.2218]
_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 0.5000 1
Si Si1 2 0.0000 0.0000 0.0000 1
Ru Ru2 4 0.2463 0.0000 0.0000 1
] | 0.049 | 3.393 | 0.0371 | 0.8332 |
MP | Pr2(SeO3)3 | data_[Pr24Se36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.0922]
_cell_length_b [7.1543]
_cell_length_c [24.8910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr2(SeO3)3]
_chemical_formula_sum '[Pr24 Se36 O108]'
_cell_volume [2631.6637]
_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
[
Pr Pr0 4 0.0489 0.1482 0.4125 1
Pr Pr1 4 0.0563 0.1488 0.0891 1
Pr Pr2 4 0.0848 0.1719 0.7619 1
Pr Pr3 4 0.4026 0.1418 0.8629 1
Pr Pr4 4 0.4487 0.1794 0.2133 1
Pr Pr5 4 0.4514 0.1671 0.5525 1
Se Se6 4 0.1198 0.6811 0.0537 1
Se Se7 4 0.1220 0.6753 0.7307 1
Se Se8 4 0.1295 0.6675 0.3960 1
Se Se9 4 0.2449 0.1169 0.0492 1
Se Se10 4 0.2477 0.0915 0.7092 1
Se Se11 4 0.2519 0.0791 0.3868 1
Se Se12 4 0.3693 0.6454 0.8005 1
Se Se13 4 0.3773 0.6940 0.1378 1
Se Se14 4 0.3813 0.6781 0.4843 1
O O15 4 0.0255 0.6697 0.5328 1
O O16 4 0.0318 0.6886 0.8577 1
O O17 4 0.0433 0.6415 0.2080 1
O O18 4 0.0552 0.5109 0.7400 1
O O19 4 0.0793 0.0092 0.9171 1
O O20 4 0.0815 0.0064 0.5776 1
O O21 4 0.0933 0.6400 0.9785 1
O O22 4 0.1047 0.6349 0.6570 1
O O23 4 0.1414 0.5797 0.3378 1
O O24 4 0.1496 0.1700 0.3724 1
O O25 4 0.1532 0.2254 0.6933 1
O O26 4 0.1899 0.1881 0.5085 1
O O27 4 0.2025 0.0896 0.0986 1
O O28 4 0.2502 0.1806 0.3235 1
O O29 4 0.2617 0.5232 0.2743 1
O O30 4 0.3351 0.2148 0.4447 1
O O31 4 0.3380 0.2453 0.7467 1
O O32 4 0.3542 0.2016 0.1001 1
O O33 4 0.3800 0.5948 0.0772 1
O O34 4 0.3825 0.6145 0.4182 1
O O35 4 0.4043 0.6038 0.7475 1
O O36 4 0.4153 0.5226 0.1958 1
O O37 4 0.4264 0.0152 0.3605 1
O O38 4 0.4422 0.5115 0.5402 1
O O39 4 0.4492 0.6739 0.3384 1
O O40 4 0.4665 0.6521 0.0097 1
O O41 4 0.4761 0.6647 0.6735 1
] | 3.681 | 0.0 | 0.5974 | 0.0 |
MP | LiCr2P2O9 | data_[Li4Cr8P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.8925]
_cell_length_b [6.3255]
_cell_length_c [7.6094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCr2P2O9]
_chemical_formula_sum '[Li4 Cr8 P8 O36]'
_cell_volume [668.6962]
_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 0.2294 0.2500 0.0535 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
Cr Cr2 4 0.1184 0.2500 0.6486 1
P P3 4 0.0647 0.7500 0.6486 1
P P4 4 0.1940 0.7500 0.1093 1
O O5 8 0.1319 0.5594 0.6359 1
O O6 8 0.1330 0.5457 0.0939 1
O O7 4 0.0149 0.7500 0.8349 1
O O8 4 0.0152 0.2500 0.4886 1
O O9 4 0.0486 0.2500 0.8558 1
O O10 4 0.2229 0.2500 0.4716 1
O O11 4 0.2448 0.2500 0.7830 1
] | 0.673 | 0.022 | 0.2481 | 0.0285 |
MP | TiCrAgS4 | data_[Ti4Cr4Ag4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.9131]
_cell_length_b [7.1501]
_cell_length_c [6.1378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiCrAgS4]
_chemical_formula_sum '[Ti4 Cr4 Ag4 S16]'
_cell_volume [522.8157]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.2472 0.2500 0.9621 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
Ag Ag2 4 0.1010 0.7500 0.0746 1
S S3 8 0.1738 0.0192 0.2856 1
S S4 4 0.0836 0.7500 0.6857 1
S S5 4 0.0885 0.2500 0.7246 1
] | 0.451 | 0.095 | 0.1915 | 0.0893 |
MP | Na25Zr11Sc5Si12(PO8)12 | data_[Na25Zr11Sc5Si12P12O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.1197]
_cell_length_b [9.1256]
_cell_length_c [31.1735]
_cell_angle_alpha [82.0970]
_cell_angle_beta [81.7504]
_cell_angle_gamma [60.3907]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na25Zr11Sc5Si12(PO8)12]
_chemical_formula_sum '[Na25 Zr11 Sc5 Si12 P12 O96]'
_cell_volume [2225.5394]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0581 0.1700 0.9519 1
Na Na1 1 0.0704 0.2883 0.6924 1
Na Na2 1 0.0779 0.6450 0.6219 1
Na Na3 1 0.1811 0.9535 0.5656 1
Na Na4 1 0.1896 0.3365 0.4223 1
Na Na5 1 0.2037 0.0545 0.2963 1
Na Na6 1 0.2716 0.7112 0.2482 1
Na Na7 1 0.3022 0.1798 0.0769 1
Na Na8 1 0.3291 0.5474 0.9412 1
Na Na9 1 0.3294 0.8942 0.8752 1
Na Na10 1 0.4322 0.2025 0.8160 1
Na Na11 1 0.4406 0.5872 0.6720 1
Na Na12 1 0.4565 0.2719 0.5398 1
Na Na13 1 0.5436 0.7191 0.4612 1
Na Na14 1 0.5806 0.7942 0.1879 1
Na Na15 1 0.6094 0.1627 0.1232 1
Na Na16 1 0.6808 0.8401 0.9229 1
Na Na17 1 0.7061 0.5215 0.7903 1
Na Na18 1 0.7930 0.9684 0.7115 1
Na Na19 1 0.8192 0.0395 0.4423 1
Na Na20 1 0.8262 0.3951 0.3707 1
Na Na21 1 0.9215 0.7058 0.3160 1
Na Na22 1 0.9438 0.0878 0.1709 1
Na Na23 1 0.9638 0.8063 0.0477 1
Na Na24 1 0.9959 0.4995 0.0047 1
Zr Zr25 1 0.0458 0.5343 0.8897 1
Zr Zr26 1 0.0851 0.5838 0.7372 1
Zr Zr27 1 0.1546 0.6665 0.5128 1
Zr Zr28 1 0.2981 0.7748 0.1382 1
Zr Zr29 1 0.4046 0.9163 0.7632 1
Zr Zr30 1 0.5453 0.0361 0.3884 1
Zr Zr31 1 0.5765 0.0916 0.2351 1
Zr Zr32 1 0.6576 0.1720 0.0129 1
Zr Zr33 1 0.7940 0.2850 0.6396 1
Zr Zr34 1 0.8350 0.3341 0.4871 1
Zr Zr35 1 0.9069 0.4193 0.2622 1
Sc Sc36 1 0.2224 0.7024 0.3605 1
Sc Sc37 1 0.3409 0.8273 0.9869 1
Sc Sc38 1 0.4742 0.9504 0.6100 1
Sc Sc39 1 0.7244 0.1981 0.8610 1
Sc Sc40 1 0.9588 0.4585 0.1120 1
Si Si41 1 0.0638 0.2698 0.8115 1
Si Si42 1 0.1544 0.9304 0.6824 1
Si Si43 1 0.2325 0.1416 0.1865 1
Si Si44 1 0.3086 0.5172 0.0589 1
Si Si45 1 0.3983 0.1826 0.9341 1
Si Si46 1 0.4825 0.3986 0.4368 1
Si Si47 1 0.5590 0.7704 0.3097 1
Si Si48 1 0.6515 0.4320 0.1845 1
Si Si49 1 0.7322 0.6483 0.6871 1
Si Si50 1 0.8136 0.0210 0.5612 1
Si Si51 1 0.9040 0.6811 0.4322 1
Si Si52 1 0.9828 0.8910 0.9387 1
P P53 1 0.0194 0.1051 0.0623 1
P P54 1 0.0994 0.3178 0.5659 1
P P55 1 0.1867 0.9742 0.4375 1
P P56 1 0.2630 0.3593 0.3133 1
P P57 1 0.3492 0.5680 0.8158 1
P P58 1 0.4355 0.2233 0.6876 1
P P59 1 0.5122 0.6060 0.5636 1
P P60 1 0.6044 0.8146 0.0634 1
P P61 1 0.6899 0.4743 0.9373 1
P P62 1 0.7628 0.8547 0.8140 1
P P63 1 0.8529 0.0652 0.3139 1
P P64 1 0.9393 0.7267 0.1896 1
O O65 1 0.0090 0.2791 0.0623 1
O O66 1 0.0107 0.3000 0.5293 1
O O67 1 0.0265 0.6460 0.3874 1
O O68 1 0.0285 0.9060 0.3151 1
O O69 1 0.0363 0.1551 0.4447 1
O O70 1 0.0459 0.3863 0.7647 1
O O71 1 0.0882 0.3674 0.3125 1
O O72 1 0.0964 0.7528 0.1798 1
O O73 1 0.0975 0.3630 0.8478 1
O O74 1 0.1019 0.9908 0.1036 1
O O75 1 0.1108 0.2261 0.2309 1
O O76 1 0.1240 0.4763 0.5550 1
O O77 1 0.1300 0.7632 0.6968 1
O O78 1 0.1319 0.0211 0.0213 1
O O79 1 0.1359 0.4999 0.0676 1
O O80 1 0.1437 0.9029 0.4025 1
O O81 1 0.1501 0.2630 0.1439 1
O O82 1 0.1718 0.8695 0.9395 1
O O83 1 0.2074 0.3528 0.9339 1
O O84 1 0.2183 0.8585 0.4808 1
O O85 1 0.2366 0.5925 0.8594 1
O O86 1 0.2390 0.5392 0.3110 1
O O87 1 0.2391 0.9653 0.7206 1
O O88 1 0.2396 0.0877 0.8084 1
O O89 1 0.2431 0.9553 0.1860 1
O O90 1 0.2596 0.5500 0.7796 1
O O91 1 0.2724 0.1587 0.5687 1
O O92 1 0.2766 0.8940 0.6377 1
O O93 1 0.2868 0.4054 0.6948 1
O O94 1 0.2938 0.6330 0.0132 1
O O95 1 0.3213 0.6156 0.0977 1
O O96 1 0.3370 0.6170 0.5614 1
O O97 1 0.3401 0.2504 0.3552 1
O O98 1 0.3476 0.9932 0.4250 1
O O99 1 0.3626 0.4732 0.4818 1
O O100 1 0.3727 0.7265 0.8049 1
O O101 1 0.3753 0.0149 0.9457 1
O O102 1 0.3812 0.2677 0.2736 1
O O103 1 0.3826 0.7633 0.3176 1
O O104 1 0.3904 0.1525 0.6532 1
O O105 1 0.3988 0.5310 0.3962 1
O O106 1 0.4278 0.1078 0.1878 1
O O107 1 0.4664 0.6028 0.1816 1
O O108 1 0.4681 0.1085 0.7311 1
O O109 1 0.4740 0.3257 0.0597 1
O O110 1 0.4871 0.2148 0.9723 1
O O111 1 0.4896 0.7839 0.5628 1
O O112 1 0.4903 0.8333 0.1075 1
O O113 1 0.4972 0.2139 0.4328 1
O O114 1 0.5163 0.1601 0.8886 1
O O115 1 0.5174 0.8017 0.0268 1
O O116 1 0.5225 0.4088 0.8186 1
O O117 1 0.5401 0.6530 0.9437 1
O O118 1 0.5459 0.8880 0.2638 1
O O119 1 0.5806 0.8680 0.3473 1
O O120 1 0.5882 0.8655 0.8116 1
O O121 1 0.5906 0.4899 0.6042 1
O O122 1 0.5977 0.2409 0.6748 1
O O123 1 0.6129 0.7231 0.7321 1
O O124 1 0.6152 0.9828 0.0561 1
O O125 1 0.6295 0.5217 0.5222 1
O O126 1 0.6370 0.2591 0.1958 1
O O127 1 0.6379 0.0168 0.5729 1
O O128 1 0.6481 0.7789 0.6463 1
O O129 1 0.6547 0.4000 0.9013 1
O O130 1 0.6742 0.3715 0.4397 1
O O131 1 0.7152 0.8477 0.4289 1
O O132 1 0.7212 0.3537 0.9799 1
O O133 1 0.7305 0.4665 0.2243 1
O O134 1 0.7358 0.5879 0.3090 1
O O135 1 0.7387 0.0335 0.8136 1
O O136 1 0.7457 0.4638 0.6832 1
O O137 1 0.7457 0.0811 0.3585 1
O O138 1 0.7595 0.0510 0.2784 1
O O139 1 0.7803 0.3993 0.1412 1
O O140 1 0.7831 0.9072 0.1940 1
O O141 1 0.7850 0.6655 0.0665 1
O O142 1 0.7967 0.1359 0.5141 1
O O143 1 0.8414 0.7390 0.8548 1
O O144 1 0.8431 0.1156 0.0630 1
O O145 1 0.8485 0.1152 0.5966 1
O O146 1 0.8542 0.4896 0.9274 1
O O147 1 0.8624 0.9711 0.9836 1
O O148 1 0.8774 0.2244 0.3054 1
O O149 1 0.8804 0.7717 0.7726 1
O O150 1 0.8805 0.5136 0.4468 1
O O151 1 0.8890 0.2638 0.8234 1
O O152 1 0.8928 0.0179 0.8975 1
O O153 1 0.9084 0.6474 0.1541 1
O O154 1 0.9240 0.6214 0.6897 1
O O155 1 0.9559 0.6197 0.2340 1
O O156 1 0.9655 0.0975 0.6795 1
O O157 1 0.9864 0.3431 0.6091 1
O O158 1 0.9886 0.7162 0.4705 1
O O159 1 0.9888 0.8375 0.5582 1
O O160 1 0.9937 0.7050 0.9374 1
] | 3.907 | 0.026 | 0.612 | 0.0325 |
MP | Li32Ti5Cr11O48 | data_[Li32Ti5Cr11O48]
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 [5.0620]
_cell_length_b [5.0634]
_cell_length_c [38.5846]
_cell_angle_alpha [91.1929]
_cell_angle_beta [91.0723]
_cell_angle_gamma [119.9429]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li32Ti5Cr11O48]
_chemical_formula_sum '[Li32 Ti5 Cr11 O48]'
_cell_volume [856.2819]
_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 0.0051 0.4992 0.0001 1
Li Li1 1 0.0305 0.2138 0.1247 1
Li Li2 1 0.0608 0.5626 0.1875 1
Li Li3 1 0.0851 0.9081 0.2499 1
Li Li4 1 0.1270 0.6215 0.3749 1
Li Li5 1 0.1655 0.3466 0.5003 1
Li Li6 1 0.1875 0.6874 0.5625 1
Li Li7 1 0.2111 0.0288 0.6249 1
Li Li8 1 0.2475 0.7539 0.7499 1
Li Li9 1 0.2795 0.4601 0.8748 1
Li Li10 1 0.3138 0.8117 0.9375 1
Li Li11 1 0.3360 0.1570 0.0001 1
Li Li12 1 0.3751 0.8722 0.1249 1
Li Li13 1 0.4141 0.5922 0.2503 1
Li Li14 1 0.4377 0.9379 0.3125 1
Li Li15 1 0.4695 0.2927 0.3750 1
Li Li16 1 0.5005 0.9956 0.5002 1
Li Li17 1 0.5394 0.7173 0.6247 1
Li Li18 1 0.5609 0.0592 0.6873 1
Li Li19 1 0.5880 0.4092 0.7499 1
Li Li20 1 0.6246 0.1223 0.8750 1
Li Li21 1 0.6600 0.8434 0.0003 1
Li Li22 1 0.6876 0.1878 0.0626 1
Li Li23 1 0.7208 0.5399 0.1250 1
Li Li24 1 0.7511 0.2498 0.2501 1
Li Li25 1 0.7804 0.9587 0.3748 1
Li Li26 1 0.8134 0.3146 0.4376 1
Li Li27 1 0.8344 0.6564 0.5002 1
Li Li28 1 0.8748 0.3800 0.6248 1
Li Li29 1 0.9124 0.0890 0.7500 1
Li Li30 1 0.9393 0.4381 0.8125 1
Li Li31 1 0.9698 0.7910 0.8752 1
Ti Ti32 1 0.1444 0.9759 0.4374 1
Ti Ti33 1 0.2326 0.4012 0.6875 1
Ti Ti34 1 0.4006 0.2309 0.1876 1
Ti Ti35 1 0.5993 0.7649 0.8124 1
Ti Ti36 1 0.6429 0.4847 0.9377 1
Cr Cr37 1 0.0170 0.8587 0.0625 1
Cr Cr38 1 0.0976 0.2664 0.3125 1
Cr Cr39 1 0.2720 0.1044 0.8124 1
Cr Cr40 1 0.3591 0.5164 0.0625 1
Cr Cr41 1 0.4809 0.6449 0.4378 1
Cr Cr42 1 0.5163 0.3469 0.5624 1
Cr Cr43 1 0.7284 0.8943 0.1872 1
Cr Cr44 1 0.7787 0.6086 0.3127 1
Cr Cr45 1 0.8589 0.0280 0.5627 1
Cr Cr46 1 0.8941 0.7283 0.6874 1
Cr Cr47 1 0.9806 0.1449 0.9373 1
O O48 1 0.0311 0.1663 0.0343 1
O O49 1 0.0494 0.9095 0.1592 1
O O50 1 0.0558 0.5557 0.0905 1
O O51 1 0.0632 0.5760 0.2838 1
O O52 1 0.0646 0.2116 0.2153 1
O O53 1 0.0818 0.9327 0.3409 1
O O54 1 0.1631 0.3082 0.4096 1
O O55 1 0.1761 0.6776 0.4668 1
O O56 1 0.1843 0.3310 0.5908 1
O O57 1 0.1911 0.0438 0.5344 1
O O58 1 0.2005 0.6962 0.6581 1
O O59 1 0.2117 0.0658 0.7153 1
O O60 1 0.2839 0.4310 0.7837 1
O O61 1 0.2926 0.1549 0.9094 1
O O62 1 0.3036 0.8004 0.8415 1
O O63 1 0.3200 0.8203 0.0344 1
O O64 1 0.3246 0.4690 0.9662 1
O O65 1 0.3434 0.2094 0.0908 1
O O66 1 0.4162 0.5654 0.1594 1
O O67 1 0.4284 0.2885 0.2850 1
O O68 1 0.4326 0.9260 0.2163 1
O O69 1 0.4469 0.5872 0.3401 1
O O70 1 0.4492 0.9414 0.4089 1
O O71 1 0.4662 0.3263 0.4657 1
O O72 1 0.5373 0.6781 0.5350 1
O O73 1 0.5503 0.0620 0.5912 1
O O74 1 0.5642 0.4163 0.6593 1
O O75 1 0.5667 0.0758 0.7839 1
O O76 1 0.5672 0.7156 0.7162 1
O O77 1 0.5838 0.4362 0.8407 1
O O78 1 0.6556 0.7992 0.9086 1
O O79 1 0.6664 0.5315 0.0342 1
O O80 1 0.6813 0.1764 0.9660 1
O O81 1 0.6970 0.2002 0.1582 1
O O82 1 0.7092 0.8434 0.0907 1
O O83 1 0.7146 0.5697 0.2161 1
O O84 1 0.7936 0.9421 0.2844 1
O O85 1 0.8045 0.6585 0.4090 1
O O86 1 0.8116 0.2979 0.3414 1
O O87 1 0.8130 0.9604 0.4657 1
O O88 1 0.8247 0.3123 0.5339 1
O O89 1 0.8381 0.6964 0.5901 1
O O90 1 0.9079 0.0475 0.6595 1
O O91 1 0.9241 0.4344 0.7161 1
O O92 1 0.9340 0.7885 0.7844 1
O O93 1 0.9473 0.4420 0.9090 1
O O94 1 0.9521 0.0928 0.8403 1
O O95 1 0.9682 0.8313 0.9657 1
] | 0.855 | 0.03 | 0.2872 | 0.0364 |
MP | KVH6SO9 | data_[K2V2H12S2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.2813]
_cell_length_b [9.9509]
_cell_length_c [6.6244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1146]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KVH6SO9]
_chemical_formula_sum '[K2 V2 H12 S2 O18]'
_cell_volume [395.7205]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3000 0.1532 0.8128 1
V V1 2 0.3885 0.5024 0.6225 1
H H2 2 0.0304 0.3560 0.3132 1
H H3 2 0.1128 0.8521 0.9228 1
H H4 2 0.1997 0.5825 0.1797 1
H H5 2 0.2375 0.7160 0.3068 1
H H6 2 0.3141 0.7665 0.7416 1
H H7 2 0.4638 0.2663 0.3371 1
S S8 2 0.0752 0.0025 0.2633 1
O O9 2 0.0307 0.0813 0.0690 1
O O10 2 0.0508 0.8569 0.2223 1
O O11 2 0.0720 0.5497 0.6055 1
O O12 2 0.1245 0.8649 0.7798 1
O O13 2 0.3002 0.6248 0.3072 1
O O14 2 0.3063 0.0332 0.4098 1
O O15 2 0.3226 0.3657 0.4652 1
O O16 2 0.4441 0.7097 0.7297 1
O O17 2 0.4634 0.4409 0.8637 1
] | 2.93 | 0.022 | 0.5426 | 0.0285 |
MP | Al22PbO34 | data_[Al44Pb2O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.7819]
_cell_length_b [11.3068]
_cell_length_c [11.8923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7062]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Al22PbO34]
_chemical_formula_sum '[Al44 Pb2 O68]'
_cell_volume [1266.2100]
_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 4 0.0965 0.5000 0.7840 1
Al Al1 4 0.1520 0.1238 0.2054 1
Al Al2 4 0.1539 0.6269 0.2170 1
Al Al3 4 0.3437 0.6244 0.7844 1
Al Al4 4 0.3459 0.1235 0.7892 1
Al Al5 4 0.3502 0.5007 0.0489 1
Al Al6 4 0.4501 0.5012 0.3507 1
Al Al7 2 0.0000 0.0000 0.0000 1
Al Al8 2 0.0502 0.7500 0.6478 1
Al Al9 2 0.0544 0.2500 0.6478 1
Al Al10 2 0.1487 0.2500 0.9472 1
Al Al11 2 0.1514 0.7500 0.9516 1
Al Al12 2 0.4013 0.7500 0.2116 1
Al Al13 2 0.4032 0.2500 0.2095 1
Al Al14 2 0.4998 0.7500 0.9987 1
Pb Pb15 2 0.2975 0.2500 0.4695 1
O O16 4 0.0441 0.1175 0.9000 1
O O17 4 0.0448 0.6190 0.9014 1
O O18 4 0.0942 0.0020 0.2814 1
O O19 4 0.1535 0.6253 0.7097 1
O O20 4 0.1566 0.1244 0.7128 1
O O21 4 0.1904 0.0024 0.0983 1
O O22 4 0.2964 0.5014 0.8894 1
O O23 4 0.3431 0.1294 0.2943 1
O O24 4 0.3451 0.6251 0.2868 1
O O25 4 0.4049 0.0005 0.7130 1
O O26 4 0.4519 0.1325 0.0998 1
O O27 4 0.4549 0.6328 0.0979 1
O O28 2 0.0454 0.2500 0.4987 1
O O29 2 0.0961 0.7500 0.2938 1
O O30 2 0.1019 0.2500 0.2893 1
O O31 2 0.2026 0.7500 0.1116 1
O O32 2 0.2035 0.2500 0.1092 1
O O33 2 0.3105 0.7500 0.9009 1
O O34 2 0.3112 0.2500 0.9015 1
O O35 2 0.4064 0.2500 0.7172 1
O O36 2 0.4080 0.7500 0.7184 1
O O37 2 0.5000 0.0000 0.5000 1
] | 3.621 | 0.012 | 0.5934 | 0.0176 |
MP | RbMgBO3 | data_[Rb4Mg4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [7.0223]
_cell_length_b [7.0223]
_cell_length_c [7.0223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [RbMgBO3]
_chemical_formula_sum '[Rb4 Mg4 B4 O12]'
_cell_volume [346.2815]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1086 0.1086 0.1086 1
Mg Mg1 4 0.1096 0.6096 0.8904 1
B B2 4 0.1471 0.3529 0.6471 1
O O3 12 0.0012 0.3466 0.7796 1
] | 4.374 | 0.0 | 0.6398 | 0.0 |
MP | TiH42N14Cl3 | data_[Ti2H84N28Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.4813]
_cell_length_b [9.9883]
_cell_length_c [13.3908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9931]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [TiH42N14Cl3]
_chemical_formula_sum '[Ti2 H84 N28 Cl6]'
_cell_volume [1267.3680]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.2721 0.2500 1
H H1 4 0.0124 0.0083 0.1629 1
H H2 4 0.0130 0.1237 0.0759 1
H H3 4 0.0648 0.4618 0.8286 1
H H4 4 0.1014 0.3280 0.0625 1
H H5 4 0.1235 0.4213 0.4049 1
H H6 4 0.1535 0.4559 0.1302 1
H H7 4 0.1550 0.1832 0.8609 1
H H8 4 0.1622 0.0845 0.1367 1
H H9 4 0.2028 0.2100 0.3962 1
H H10 4 0.2147 0.4604 0.3059 1
H H11 4 0.2209 0.0899 0.3132 1
H H12 4 0.2261 0.1768 0.7518 1
H H13 4 0.2465 0.3167 0.1365 1
H H14 4 0.2972 0.2382 0.2969 1
H H15 4 0.3267 0.1710 0.8539 1
H H16 4 0.3683 0.2964 0.5627 1
H H17 4 0.3984 0.0318 0.6086 1
H H18 4 0.3989 0.0957 0.0316 1
H H19 4 0.4476 0.1180 0.1481 1
H H20 4 0.4930 0.3394 0.4878 1
H H21 4 0.4972 0.3830 0.8943 1
N N22 4 0.0547 0.0990 0.1454 1
N N23 4 0.1145 0.4470 0.3304 1
N N24 4 0.1456 0.3536 0.1312 1
N N25 4 0.2073 0.1919 0.3207 1
N N26 4 0.2330 0.1370 0.8224 1
N N27 4 0.3758 0.0683 0.1029 1
N N28 4 0.4758 0.3055 0.5588 1
Cl Cl29 4 0.0879 0.2909 0.5613 1
Cl Cl30 2 0.5000 0.3677 0.2500 1
] | 0.987 | 0.005 | 0.3125 | 0.0088 |
MP | K3Bi3(PS4)4 | data_[K24Bi24P32S128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [21.0918]
_cell_length_b [21.0918]
_cell_length_c [13.7568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [K3Bi3(PS4)4]
_chemical_formula_sum '[K24 Bi24 P32 S128]'
_cell_volume [6119.8947]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.0076 0.2776 0.4230 1
K K1 4 0.0000 0.0000 0.2500 1
K K2 4 0.0000 0.5000 0.4694 1
Bi Bi3 16 0.1489 0.2560 0.1388 1
Bi Bi4 8 0.1500 0.1500 0.7500 1
P P5 16 0.0020 0.1871 0.1683 1
P P6 16 0.1717 0.3148 0.8706 1
S S7 16 0.0234 0.2843 0.1652 1
S S8 16 0.0239 0.1540 0.8054 1
S S9 16 0.0720 0.1653 0.5803 1
S S10 16 0.0834 0.1435 0.1235 1
S S11 16 0.1247 0.3684 0.9716 1
S S12 16 0.1272 0.3090 0.7391 1
S S13 16 0.1465 0.2384 0.3407 1
S S14 16 0.1848 0.2254 0.9264 1
] | 2.321 | 0.01 | 0.4885 | 0.0152 |
MP | KSb(PS3)2 | data_[K2Sb2P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.7606]
_cell_length_b [7.8777]
_cell_length_c [9.9061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KSb(PS3)2]
_chemical_formula_sum '[K2 Sb2 P4 S12]'
_cell_volume [527.1176]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3053 0.4457 0.4924 1
Sb Sb1 2 0.1854 0.7369 0.0180 1
P P2 2 0.2043 0.9327 0.3019 1
P P3 2 0.3064 0.1491 0.1714 1
S S4 2 0.0500 0.3591 0.8074 1
S S5 2 0.0931 0.3363 0.1701 1
S S6 2 0.1741 0.0137 0.4884 1
S S7 2 0.3269 0.0353 0.9817 1
S S8 2 0.4081 0.7493 0.2691 1
S S9 2 0.4333 0.7350 0.7528 1
] | 2.273 | 0.0 | 0.4838 | 0.0 |
MP | Cs2AlAgF6 | data_[Cs8Al4Ag4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.8603]
_cell_length_b [8.8603]
_cell_length_c [8.8603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2AlAgF6]
_chemical_formula_sum '[Cs8 Al4 Ag4 F24]'
_cell_volume [695.5781]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Al Al1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2095 1
] | 3.497 | 0.0 | 0.585 | 0.0 |
MP | MgZrP2(H2O3)4 | data_[Mg2Zr2P4H16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3597]
_cell_length_b [9.5193]
_cell_length_c [9.7130]
_cell_angle_alpha [97.0955]
_cell_angle_beta [91.6118]
_cell_angle_gamma [90.4222]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgZrP2(H2O3)4]
_chemical_formula_sum '[Mg2 Zr2 P4 H16 O24]'
_cell_volume [491.5446]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Mg Mg1 1 0.5000 0.5000 0.0000 1
Zr Zr2 2 0.2536 0.7483 0.4901 1
P P3 2 0.2319 0.0613 0.3216 1
P P4 2 0.2644 0.4501 0.6813 1
H H5 2 0.0664 0.4485 0.1334 1
H H6 2 0.0953 0.1629 0.7994 1
H H7 2 0.1416 0.2586 0.9423 1
H H8 2 0.2035 0.8246 0.8059 1
H H9 2 0.2749 0.3590 0.1998 1
H H10 2 0.3280 0.7634 0.0239 1
H H11 2 0.4102 0.7211 0.1742 1
H H12 2 0.4418 0.9073 0.8750 1
O O13 2 0.0047 0.1557 0.3659 1
O O14 2 0.0226 0.3778 0.6159 1
O O15 2 0.1475 0.1608 0.8967 1
O O16 2 0.1868 0.9093 0.3604 1
O O17 2 0.2257 0.3961 0.1139 1
O O18 2 0.2348 0.4839 0.8390 1
O O19 2 0.2597 0.0550 0.1632 1
O O20 2 0.2727 0.8692 0.8959 1
O O21 2 0.3166 0.5891 0.6186 1
O O22 2 0.3440 0.6848 0.0814 1
O O23 2 0.4704 0.1269 0.3971 1
O O24 2 0.4832 0.3453 0.6503 1
] | 4.218 | 0.004 | 0.6308 | 0.0073 |
MP | CrCuO2 | data_[Cr2Cu2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P6_3/mmc]
_cell_length_a [3.0495]
_cell_length_b [3.0495]
_cell_length_c [11.4614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CrCuO2]
_chemical_formula_sum '[Cr2 Cu2 O4]'
_cell_volume [92.3021]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.0000 0.0000 1
Cu Cu1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.4120 1
] | 1.529 | 0.001 | 0.3976 | 0.0024 |
MP | Li2MnSiO5 | data_[Li4Mn2Si2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [6.3838]
_cell_length_b [6.3838]
_cell_length_c [4.4866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Li2MnSiO5]
_chemical_formula_sum '[Li4 Mn2 Si2 O10]'
_cell_volume [182.8450]
_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
Mn Mn1 2 0.0000 0.5000 0.3801 1
Si Si2 2 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.2064 0.2805 1
O O4 2 0.0000 0.5000 0.7710 1
] | 0.557 | 0.09 | 0.22 | 0.0857 |
MP | Li3AsO4 | data_[Li12As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9905]
_cell_length_b [6.3565]
_cell_length_c [5.1443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li3AsO4]
_chemical_formula_sum '[Li12 As4 O16]'
_cell_volume [359.3851]
_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 0.1661 0.5029 0.3074 1
Li Li1 4 0.0759 0.2500 0.6910 1
As As2 4 0.0864 0.7500 0.8129 1
O O3 8 0.1616 0.5295 0.7019 1
O O4 4 0.0613 0.2500 0.2955 1
O O5 4 0.0874 0.7500 0.1486 1
] | 4.153 | 0.006 | 0.627 | 0.0101 |
MP | VCuO4 | data_[V4Cu4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.6729]
_cell_length_b [6.2154]
_cell_length_c [8.0422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [VCuO4]
_chemical_formula_sum '[V4 Cu4 O16]'
_cell_volume [283.5619]
_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
[
V V0 4 0.0000 0.2500 0.7826 1
Cu Cu1 4 0.2500 0.2500 0.2500 1
O O2 8 0.0000 0.0584 0.2703 1
O O3 8 0.2423 0.2500 0.9089 1
] | 0.198 | 0.045 | 0.1074 | 0.0501 |
MP | Na2WO6 | data_[Na16W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.5327]
_cell_length_b [10.6550]
_cell_length_c [15.1233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2WO6]
_chemical_formula_sum '[Na16 W8 O48]'
_cell_volume [1374.9542]
_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 0.1663 0.0041 0.4407 1
Na Na1 8 0.2268 0.5625 0.6372 1
W W2 8 0.0155 0.2053 0.0295 1
O O3 8 0.0373 0.6899 0.5856 1
O O4 8 0.0567 0.1289 0.5570 1
O O5 8 0.0593 0.0097 0.7672 1
O O6 8 0.1463 0.6518 0.4035 1
O O7 8 0.1527 0.0881 0.7970 1
O O8 8 0.1865 0.1071 0.0503 1
] | 0.748 | 0.305 | 0.2649 | 0.2112 |
MP | LaYO3 | data_[La4Y4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1236]
_cell_length_b [8.6109]
_cell_length_c [5.9159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaYO3]
_chemical_formula_sum '[La4 Y4 O12]'
_cell_volume [311.9431]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0477 0.7500 0.4841 1
Y Y1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1930 0.0709 0.6911 1
O O3 4 0.0627 0.2500 0.1327 1
] | 4.342 | 0.04 | 0.638 | 0.0456 |
MP | BaV2(PO5)2 | data_[Ba4V8P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2968]
_cell_length_b [9.3509]
_cell_length_c [16.5860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7307]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaV2(PO5)2]
_chemical_formula_sum '[Ba4 V8 P8 O40]'
_cell_volume [820.5660]
_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 0.0011 0.2013 0.8191 1
V V1 4 0.1251 0.1860 0.0650 1
V V2 4 0.4617 0.5466 0.8429 1
P P3 4 0.3776 0.5973 0.3286 1
P P4 4 0.3855 0.7023 0.0241 1
O O5 4 0.1353 0.5740 0.3766 1
O O6 4 0.1490 0.6964 0.5233 1
O O7 4 0.1775 0.1665 0.6182 1
O O8 4 0.1978 0.0282 0.3040 1
O O9 4 0.3446 0.0121 0.7584 1
O O10 4 0.3574 0.6034 0.9510 1
O O11 4 0.3585 0.2155 0.9747 1
O O12 4 0.3708 0.6253 0.1072 1
O O13 4 0.3770 0.0607 0.1213 1
O O14 4 0.3853 0.7481 0.7949 1
] | 2.294 | 0.001 | 0.4859 | 0.0024 |
MP | Na4V2O7 | data_[Na64V32O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.5897]
_cell_length_b [5.8411]
_cell_length_c [32.9789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0538]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na4V2O7]
_chemical_formula_sum '[Na64 V32 O112]'
_cell_volume [2991.4215]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0072 0.1980 0.8499 1
Na Na1 8 0.0680 0.2292 0.4393 1
Na Na2 8 0.1031 0.2239 0.1280 1
Na Na3 8 0.1198 0.2859 0.2310 1
Na Na4 8 0.1415 0.1801 0.0229 1
Na Na5 8 0.1922 0.2283 0.8113 1
Na Na6 8 0.2387 0.3258 0.6039 1
Na Na7 4 0.0000 0.1871 0.7500 1
Na Na8 4 0.2500 0.2500 0.5000 1
V V9 8 0.0509 0.2957 0.5540 1
V V10 8 0.0934 0.2973 0.3234 1
V V11 8 0.1708 0.2742 0.9294 1
V V12 8 0.1956 0.2475 0.6958 1
O O13 8 0.0443 0.4742 0.7980 1
O O14 8 0.0488 0.2462 0.3683 1
O O15 8 0.0659 0.2447 0.9508 1
O O16 8 0.0691 0.4171 0.0635 1
O O17 8 0.0794 0.0649 0.2917 1
O O18 8 0.0918 0.1291 0.5937 1
O O19 8 0.0946 0.2068 0.5105 1
O O20 8 0.1157 0.0454 0.6903 1
O O21 8 0.1651 0.1935 0.8795 1
O O22 8 0.1678 0.4984 0.6703 1
O O23 8 0.2096 0.4570 0.4374 1
O O24 8 0.2103 0.3614 0.3295 1
O O25 8 0.2192 0.3146 0.7455 1
O O26 8 0.2358 0.0783 0.9576 1
] | 3.336 | 0.005 | 0.5736 | 0.0088 |
MP | C12BrF9 | data_[C96Br8F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.0683]
_cell_length_b [12.7176]
_cell_length_c [23.6856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [C12BrF9]
_chemical_formula_sum '[C96 Br8 F72]'
_cell_volume [2430.3623]
_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
[
C C0 8 0.0040 0.5820 0.3340 1
C C1 8 0.0090 0.0837 0.4322 1
C C2 8 0.0362 0.6272 0.0159 1
C C3 8 0.0545 0.5922 0.6326 1
C C4 8 0.0636 0.1345 0.8307 1
C C5 8 0.0876 0.0155 0.1302 1
C C6 8 0.1135 0.5474 0.1045 1
C C7 8 0.1221 0.5406 0.2970 1
C C8 8 0.1520 0.0675 0.7951 1
C C9 8 0.1765 0.1001 0.0389 1
C C10 8 0.2028 0.6354 0.0012 1
C C11 8 0.2177 0.0553 0.0912 1
Br Br12 8 0.0334 0.2281 0.1661 1
F F13 8 0.0159 0.1089 0.0236 1
F F14 8 0.0637 0.5041 0.1539 1
F F15 8 0.0822 0.1595 0.5202 1
F F16 8 0.0888 0.2390 0.8289 1
F F17 8 0.1370 0.6593 0.5983 1
F F18 8 0.1706 0.0751 0.4187 1
F F19 8 0.2095 0.6037 0.2624 1
F F20 8 0.2346 0.6069 0.7590 1
F F21 8 0.2464 0.6760 0.9507 1
] | 3.562 | 0.275 | 0.5894 | 0.1963 |
MP | KNa2AlH6 | data_[K2Na4Al2H12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5845]
_cell_length_b [5.6634]
_cell_length_c [7.9876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KNa2AlH6]
_chemical_formula_sum '[K2 Na4 Al2 H12]'
_cell_volume [252.6218]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2410 0.4811 0.5005 1
Na Na1 2 0.2499 0.5390 0.0002 1
Na Na2 2 0.2529 0.0023 0.2410 1
Al Al3 2 0.2395 0.9995 0.7667 1
H H4 2 0.0092 0.6871 0.2602 1
H H5 2 0.0595 0.7489 0.7308 1
H H6 2 0.1703 0.9714 0.9786 1
H H7 2 0.2901 0.0098 0.5430 1
H H8 2 0.4219 0.2527 0.8004 1
H H9 2 0.4976 0.8184 0.7984 1
] | 2.434 | 0.016 | 0.4994 | 0.0221 |
MP | Fe10O9F11 | data_[Fe20O18F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.6006]
_cell_length_b [6.8603]
_cell_length_c [15.4968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Fe10O9F11]
_chemical_formula_sum '[Fe20 O18 F22]'
_cell_volume [701.7120]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0002 0.4767 0.6122 1
Fe Fe1 4 0.0046 0.0107 0.6971 1
Fe Fe2 4 0.0109 0.5084 0.7977 1
Fe Fe3 4 0.0277 0.0081 0.0911 1
Fe Fe4 2 0.0000 0.0246 0.5000 1
Fe Fe5 2 0.0000 0.4766 0.0000 1
O O6 4 0.0023 0.1912 0.5983 1
O O7 4 0.1777 0.5008 0.8992 1
O O8 4 0.1966 0.5007 0.2967 1
O O9 4 0.2032 0.5007 0.7013 1
O O10 2 0.0000 0.2006 0.0000 1
F F11 4 0.0020 0.8118 0.2003 1
F F12 4 0.0021 0.8038 0.5951 1
F F13 4 0.0034 0.1979 0.2004 1
F F14 4 0.1902 0.4961 0.4999 1
F F15 4 0.2109 0.4989 0.1020 1
F F16 2 0.0000 0.7862 0.0000 1
] | 0.79 | 0.104 | 0.2739 | 0.0957 |
MP | Na4Cu6O5 | data_[Na8Cu12O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [7.8110]
_cell_length_b [7.8110]
_cell_length_c [8.0525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [Na4Cu6O5]
_chemical_formula_sum '[Na8 Cu12 O10]'
_cell_volume [425.4811]
_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 6 0.1208 0.4084 0.2500 1
Na Na1 2 0.0000 0.0000 0.0000 1
Cu Cu2 12 0.1679 0.7124 0.5906 1
O O3 6 0.0515 0.7899 0.7500 1
O O4 4 0.3333 0.6667 0.4458 1
] | 0.812 | 0.046 | 0.2785 | 0.0509 |
MP | CdI2 | data_[Cd6I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3322]
_cell_length_b [4.3322]
_cell_length_c [44.3888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd6 I12]'
_cell_volume [721.4674]
_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
[
Cd Cd0 2 0.0000 0.0000 0.3334 1
Cd Cd1 2 0.3333 0.6667 0.8333 1
Cd Cd2 1 0.0000 0.0000 0.0000 1
Cd Cd3 1 0.0000 0.0000 0.5000 1
I I4 2 0.0000 0.0000 0.1277 1
I I5 2 0.3333 0.6667 0.2056 1
I I6 2 0.3333 0.6667 0.7056 1
I I7 2 0.3333 0.6667 0.0388 1
I I8 2 0.3333 0.6667 0.3722 1
I I9 2 0.3333 0.6667 0.5388 1
] | 2.356 | 0.001 | 0.492 | 0.0024 |
MP | Ca5Sn3S11 | data_[Ca10Sn6S22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.7493]
_cell_length_b [8.7499]
_cell_length_c [13.9153]
_cell_angle_alpha [84.2289]
_cell_angle_beta [85.1395]
_cell_angle_gamma [76.8345]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca5Sn3S11]
_chemical_formula_sum '[Ca10 Sn6 S22]'
_cell_volume [1029.9330]
_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 0.0412 0.0155 0.2418 1
Ca Ca1 2 0.0998 0.4506 0.7668 1
Ca Ca2 2 0.3002 0.7085 0.9974 1
Ca Ca3 2 0.3337 0.6723 0.5063 1
Ca Ca4 2 0.4473 0.0783 0.7542 1
Sn Sn5 2 0.1759 0.1860 0.4673 1
Sn Sn6 2 0.2159 0.2100 0.0175 1
Sn Sn7 2 0.4290 0.4534 0.2577 1
S S8 2 0.0304 0.7049 0.8908 1
S S9 2 0.0561 0.7153 0.6203 1
S S10 2 0.1533 0.1382 0.8631 1
S S11 2 0.1558 0.1611 0.6386 1
S S12 2 0.2002 0.6177 0.1939 1
S S13 2 0.2900 0.9505 0.3872 1
S S14 2 0.3166 0.9646 0.1098 1
S S15 2 0.3517 0.3724 0.4307 1
S S16 2 0.3779 0.3885 0.9562 1
S S17 2 0.3996 0.7747 0.7987 1
S S18 2 0.4136 0.4007 0.6680 1
] | 1.932 | 0.071 | 0.4475 | 0.0714 |
MP | Fe2WC10(SeO5)2 | data_[Fe4W2C20Se4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1683]
_cell_length_b [9.6293]
_cell_length_c [14.1816]
_cell_angle_alpha [82.6121]
_cell_angle_beta [82.5242]
_cell_angle_gamma [86.2364]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe2WC10(SeO5)2]
_chemical_formula_sum '[Fe4 W2 C20 Se4 O20]'
_cell_volume [961.3305]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.2855 0.0061 0.2734 1
Fe Fe1 2 0.3570 0.3260 0.3637 1
W W2 2 0.3946 0.2712 0.1681 1
C C3 2 0.0921 0.9552 0.2169 1
Se Se4 2 0.1098 0.2207 0.3021 1
C C5 2 0.2142 0.4872 0.3653 1
C C6 2 0.2199 0.2456 0.0676 1
C C7 2 0.2287 0.9207 0.3906 1
C C8 2 0.2815 0.4724 0.1391 1
C C9 2 0.3046 0.2524 0.4845 1
C C10 2 0.3698 0.6124 0.8626 1
C C11 2 0.4308 0.5895 0.6262 1
C C12 2 0.4334 0.8441 0.9247 1
C C13 2 0.4458 0.8722 0.2257 1
Se Se14 2 0.4556 0.8732 0.6884 1
O O15 2 0.0340 0.0760 0.8175 1
O O16 2 0.1210 0.2311 0.0115 1
O O17 2 0.1226 0.5906 0.3667 1
O O18 2 0.1939 0.8669 0.4683 1
O O19 2 0.2213 0.5860 0.1205 1
O O20 2 0.2372 0.5463 0.8799 1
O O21 2 0.2723 0.2030 0.5634 1
O O22 2 0.2950 0.5361 0.6174 1
O O23 2 0.3362 0.9051 0.9790 1
O O24 2 0.4546 0.2169 0.8024 1
] | 1.955 | 0.626 | 0.4501 | 0.3419 |
MP | H8CS(NO)4 | data_[H16C2S2N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1224]
_cell_length_b [7.4104]
_cell_length_c [7.8887]
_cell_angle_alpha [105.9641]
_cell_angle_beta [100.9527]
_cell_angle_gamma [94.4057]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8CS(NO)4]
_chemical_formula_sum '[H16 C2 S2 N8 O8]'
_cell_volume [334.6594]
_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 0.0897 0.2522 0.1951 1
H H1 2 0.0931 0.1447 0.6708 1
H H2 2 0.1316 0.0213 0.2027 1
H H3 2 0.1580 0.5335 0.7499 1
H H4 2 0.2794 0.6949 0.9603 1
H H5 2 0.3637 0.0902 0.6646 1
H H6 2 0.4010 0.7569 0.6367 1
H H7 2 0.4498 0.5799 0.8313 1
C C8 2 0.1634 0.9048 0.7420 1
S S9 2 0.2673 0.6527 0.2802 1
N N10 2 0.0281 0.1246 0.2073 1
N N11 2 0.2091 0.0547 0.6862 1
N N12 2 0.2961 0.6388 0.8245 1
N N13 2 0.3264 0.7900 0.7494 1
O O14 2 0.0572 0.6439 0.3496 1
O O15 2 0.2604 0.7936 0.1746 1
O O16 2 0.2841 0.4620 0.1579 1
O O17 2 0.4677 0.7133 0.4331 1
] | 5.135 | 0.075 | 0.6798 | 0.0745 |
MP | Li4SnSe4 | data_[Li16Sn4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.0908]
_cell_length_b [8.3835]
_cell_length_c [6.7139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li4SnSe4]
_chemical_formula_sum '[Li16 Sn4 Se16]'
_cell_volume [849.3990]
_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 0.1769 0.5054 0.3215 1
Li Li1 4 0.0000 0.0000 0.5000 1
Li Li2 4 0.0882 0.2500 0.8861 1
Sn Sn3 4 0.0926 0.7500 0.8572 1
Se Se4 8 0.1604 0.0041 0.7144 1
Se Se5 4 0.0684 0.2500 0.2756 1
Se Se6 4 0.0821 0.7500 0.2367 1
] | 1.693 | 0.0 | 0.419 | 0.0 |
MP | Sb4RuC6(O3F11)2 | data_[Sb8Ru2C12O12F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9919]
_cell_length_b [12.7838]
_cell_length_c [11.8130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb4RuC6(O3F11)2]
_chemical_formula_sum '[Sb8 Ru2 C12 O12 F44]'
_cell_volume [1287.1243]
_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 0.2412 0.6316 0.2265 1
Sb Sb1 4 0.3998 0.2002 0.4965 1
Ru Ru2 2 0.0000 0.0000 0.0000 1
C C3 4 0.0299 0.5533 0.6725 1
C C4 4 0.0500 0.1467 0.0735 1
C C5 4 0.2304 0.5231 0.5738 1
O O6 4 0.0479 0.5832 0.7700 1
O O7 4 0.0821 0.2288 0.1161 1
O O8 4 0.3615 0.5335 0.6186 1
F F9 4 0.0345 0.5892 0.0988 1
F F10 4 0.1783 0.6818 0.3448 1
F F11 4 0.2057 0.7299 0.6526 1
F F12 4 0.2362 0.1974 0.9412 1
F F13 4 0.2688 0.1039 0.3594 1
F F14 4 0.2976 0.5044 0.3243 1
F F15 4 0.3316 0.5890 0.1281 1
F F16 4 0.3483 0.1525 0.6206 1
F F17 4 0.4177 0.6152 0.9207 1
F F18 4 0.4640 0.6842 0.3629 1
F F19 4 0.4651 0.2338 0.8900 1
] | 4.474 | 0.092 | 0.6454 | 0.0871 |
MP | AuCl | data_[Au4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4_2/ncm]
_cell_length_a [4.3959]
_cell_length_b [4.3959]
_cell_length_c [12.1964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [138]
_chemical_formula_structural [AuCl]
_chemical_formula_sum '[Au4 Cl4]'
_cell_volume [235.6812]
_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
[
Au Au0 4 0.2500 0.2500 0.2500 1
Cl Cl1 4 0.0000 0.5000 0.1054 1
] | 1.95 | 0.01 | 0.4496 | 0.0152 |
MP | Mo2P2O11 | data_[Mo8P8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7810]
_cell_length_b [6.3941]
_cell_length_c [10.6712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mo2P2O11]
_chemical_formula_sum '[Mo8 P8 O44]'
_cell_volume [872.0879]
_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
[
Mo Mo0 4 0.0061 0.7500 0.7813 1
Mo Mo1 4 0.2496 0.2500 0.0118 1
P P2 4 0.0231 0.7500 0.3106 1
P P3 4 0.1582 0.2500 0.5046 1
O O4 8 0.0268 0.5566 0.2256 1
O O5 8 0.2285 0.0566 0.5190 1
O O6 4 0.0558 0.7500 0.9296 1
O O7 4 0.0903 0.2500 0.3914 1
O O8 4 0.0912 0.2500 0.6306 1
O O9 4 0.1032 0.7500 0.4147 1
O O10 4 0.1184 0.7500 0.6862 1
O O11 4 0.1572 0.2500 0.1347 1
O O12 4 0.1727 0.2500 0.8822 1
] | 2.867 | 0.016 | 0.5375 | 0.0221 |
MP | BeGePt2 | data_[Be2Ge2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.9397]
_cell_length_b [12.3759]
_cell_length_c [17.4848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BeGePt2]
_chemical_formula_sum '[Be2 Ge2 Pt4]'
_cell_volume [1934.4491]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 2 0.0000 0.0000 0.0000 1
Ge Ge1 2 0.0000 0.5000 0.5000 1
Pt Pt2 4 0.2439 0.0000 0.0000 1
] | 0.072 | 2.117 | 0.05 | 0.6747 |
MP | LiAgF2 | data_[Li4Ag4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.1306]
_cell_length_b [11.4643]
_cell_length_c [5.7271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiAgF2]
_chemical_formula_sum '[Li4 Ag4 F8]'
_cell_volume [205.5478]
_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 0.1064 0.2500 1
Ag Ag1 4 0.0000 0.3696 0.2500 1
F F2 4 0.0000 0.0000 0.0000 1
F F3 4 0.0000 0.3020 0.7500 1
] | 1.591 | 0.064 | 0.4059 | 0.0659 |
MP | La7SmV8O20 | data_[La28Sm4V32O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.1243]
_cell_length_b [11.6356]
_cell_length_c [17.9639]
_cell_angle_alpha [108.6839]
_cell_angle_beta [107.8664]
_cell_angle_gamma [90.2431]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La7SmV8O20]
_chemical_formula_sum '[La28 Sm4 V32 O80]'
_cell_volume [2082.8394]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0523 0.8122 0.1110 1
La La1 1 0.0541 0.8125 0.6110 1
La La2 1 0.0560 0.3094 0.6137 1
La La3 1 0.1879 0.9520 0.8892 1
La La4 1 0.1906 0.4478 0.3887 1
La La5 1 0.1942 0.9559 0.3942 1
La La6 1 0.3043 0.0583 0.6194 1
La La7 1 0.3055 0.5520 0.6155 1
La La8 1 0.3072 0.5509 0.1150 1
La La9 1 0.4281 0.1900 0.8812 1
La La10 1 0.4374 0.6830 0.3820 1
La La11 1 0.4381 0.6871 0.8833 1
La La12 1 0.4421 0.1910 0.3889 1
La La13 1 0.5492 0.3069 0.6084 1
La La14 1 0.5515 0.8129 0.6119 1
La La15 1 0.5532 0.3087 0.1070 1
La La16 1 0.5538 0.8062 0.1101 1
La La17 1 0.6913 0.4453 0.8856 1
La La18 1 0.6923 0.4473 0.3875 1
La La19 1 0.6932 0.9558 0.3939 1
La La20 1 0.6938 0.9466 0.8891 1
La La21 1 0.7951 0.5486 0.6101 1
La La22 1 0.7985 0.0568 0.6185 1
La La23 1 0.8092 0.0496 0.1115 1
La La24 1 0.9329 0.6844 0.3850 1
La La25 1 0.9357 0.1849 0.8839 1
La La26 1 0.9374 0.6924 0.8878 1
La La27 1 0.9407 0.1904 0.3930 1
Sm Sm28 1 0.0574 0.3105 0.1080 1
Sm Sm29 1 0.1973 0.4542 0.8936 1
Sm Sm30 1 0.2978 0.0453 0.1088 1
Sm Sm31 1 0.7940 0.5429 0.1076 1
V V32 1 0.1217 0.1472 0.7487 1
V V33 1 0.1260 0.6517 0.2467 1
V V34 1 0.1364 0.6501 0.7508 1
V V35 1 0.1473 0.1557 0.2507 1
V V36 1 0.2421 0.2491 0.4982 1
V V37 1 0.2424 0.7481 0.4981 1
V V38 1 0.2427 0.2499 0.0015 1
V V39 1 0.2434 0.7490 0.0007 1
V V40 1 0.3933 0.8500 0.2490 1
V V41 1 0.3944 0.3677 0.7519 1
V V42 1 0.3965 0.3526 0.2474 1
V V43 1 0.3992 0.8665 0.7510 1
V V44 1 0.4921 0.9991 0.0013 1
V V45 1 0.4923 0.5016 0.4973 1
V V46 1 0.4926 0.9948 0.4978 1
V V47 1 0.4935 0.4984 0.9985 1
V V48 1 0.6250 0.1403 0.7534 1
V V49 1 0.6309 0.6418 0.2476 1
V V50 1 0.6317 0.6377 0.7495 1
V V51 1 0.6405 0.1474 0.2468 1
V V52 1 0.7435 0.7502 0.4998 1
V V53 1 0.7445 0.2506 0.5007 1
V V54 1 0.7450 0.2490 0.0015 1
V V55 1 0.7451 0.7494 0.0033 1
V V56 1 0.8912 0.8468 0.2519 1
V V57 1 0.8925 0.3553 0.7514 1
V V58 1 0.8926 0.3465 0.2469 1
V V59 1 0.8959 0.8610 0.7490 1
V V60 1 0.9934 0.5021 0.5000 1
V V61 1 0.9937 0.5002 0.0015 1
V V62 1 0.9940 0.0025 0.0026 1
V V63 1 0.9943 0.9959 0.4997 1
O O64 1 0.0468 0.5209 0.1322 1
O O65 1 0.0522 0.5235 0.6333 1
O O66 1 0.0553 0.0249 0.1361 1
O O67 1 0.0698 0.0237 0.6317 1
O O68 1 0.0817 0.8312 0.2529 1
O O69 1 0.0826 0.3249 0.2434 1
O O70 1 0.0831 0.8226 0.7492 1
O O71 1 0.0841 0.3355 0.7600 1
O O72 1 0.1062 0.3691 0.9756 1
O O73 1 0.1062 0.8545 0.4730 1
O O74 1 0.1065 0.3651 0.4737 1
O O75 1 0.1090 0.8660 0.9768 1
O O76 1 0.1314 0.6282 0.0234 1
O O77 1 0.1325 0.1303 0.5212 1
O O78 1 0.1340 0.6387 0.5236 1
O O79 1 0.1387 0.1359 0.0324 1
O O80 1 0.1706 0.1442 0.3642 1
O O81 1 0.1708 0.6397 0.3662 1
O O82 1 0.1725 0.6395 0.8679 1
O O83 1 0.1769 0.1440 0.8706 1
O O84 1 0.2903 0.3583 0.1330 1
O O85 1 0.2953 0.8593 0.1339 1
O O86 1 0.2960 0.3569 0.6299 1
O O87 1 0.3010 0.8566 0.6286 1
O O88 1 0.3106 0.1982 0.7490 1
O O89 1 0.3131 0.6855 0.2484 1
O O90 1 0.3213 0.6933 0.7499 1
O O91 1 0.3359 0.1722 0.2444 1
O O92 1 0.3559 0.3598 0.9742 1
O O93 1 0.3559 0.8523 0.4731 1
O O94 1 0.3596 0.8653 0.9781 1
O O95 1 0.3600 0.3600 0.4750 1
O O96 1 0.3787 0.6412 0.5239 1
O O97 1 0.3810 0.1312 0.0261 1
O O98 1 0.3814 0.1355 0.5228 1
O O99 1 0.3844 0.6397 0.0294 1
O O100 1 0.4027 0.4781 0.8684 1
O O101 1 0.4149 0.4720 0.3647 1
O O102 1 0.4180 0.9778 0.8715 1
O O103 1 0.4195 0.9742 0.3653 1
O O104 1 0.5423 0.0230 0.1328 1
O O105 1 0.5611 0.0216 0.6291 1
O O106 1 0.5640 0.5228 0.6282 1
O O107 1 0.5664 0.5202 0.1298 1
O O108 1 0.5746 0.3140 0.7446 1
O O109 1 0.5861 0.8174 0.7517 1
O O110 1 0.5865 0.3205 0.2475 1
O O111 1 0.5873 0.8275 0.2538 1
O O112 1 0.6046 0.3584 0.9676 1
O O113 1 0.6065 0.8675 0.9797 1
O O114 1 0.6066 0.8551 0.4722 1
O O115 1 0.6088 0.3663 0.4739 1
O O116 1 0.6300 0.6397 0.5196 1
O O117 1 0.6320 0.1267 0.0236 1
O O118 1 0.6329 0.1311 0.5224 1
O O119 1 0.6384 0.6329 0.0295 1
O O120 1 0.6704 0.1440 0.3657 1
O O121 1 0.6766 0.6422 0.8724 1
O O122 1 0.6879 0.6431 0.3707 1
O O123 1 0.6975 0.1387 0.8716 1
O O124 1 0.7916 0.3581 0.1336 1
O O125 1 0.7946 0.8569 0.6295 1
O O126 1 0.8038 0.8598 0.1359 1
O O127 1 0.8039 0.3568 0.6341 1
O O128 1 0.8121 0.1943 0.7526 1
O O129 1 0.8319 0.6804 0.7489 1
O O130 1 0.8344 0.1754 0.2516 1
O O131 1 0.8350 0.6666 0.2426 1
O O132 1 0.8575 0.3618 0.4743 1
O O133 1 0.8587 0.8575 0.4794 1
O O134 1 0.8594 0.8601 0.9774 1
O O135 1 0.8616 0.3685 0.9813 1
O O136 1 0.8796 0.6428 0.5248 1
O O137 1 0.8843 0.6331 0.0279 1
O O138 1 0.8854 0.1388 0.5265 1
O O139 1 0.8929 0.1501 0.0350 1
O O140 1 0.9145 0.9714 0.3667 1
O O141 1 0.9178 0.4788 0.8708 1
O O142 1 0.9203 0.9742 0.8700 1
O O143 1 0.9204 0.4721 0.3643 1
] | 0.117 | 0.237 | 0.0725 | 0.1765 |
MP | BaCa2I6 | data_[Ba4Ca8I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.1232]
_cell_length_b [7.6835]
_cell_length_c [8.7325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaCa2I6]
_chemical_formula_sum '[Ba4 Ca8 I24]'
_cell_volume [1681.7520]
_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 0.2506 0.2500 1
Ca Ca1 8 0.1734 0.2300 0.6295 1
I I2 8 0.0682 0.4254 0.5810 1
I I3 8 0.1126 0.0217 0.8824 1
I I4 8 0.2173 0.4579 0.3568 1
] | 3.637 | 0.072 | 0.5945 | 0.0722 |
MP | Li2Mo3S4 | data_[Li4Mo6S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7052]
_cell_length_b [6.7095]
_cell_length_c [6.7104]
_cell_angle_alpha [95.1499]
_cell_angle_beta [95.1011]
_cell_angle_gamma [94.0737]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Mo3S4]
_chemical_formula_sum '[Li4 Mo6 S8]'
_cell_volume [298.5348]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0163 0.8858 0.0975 1
Li Li1 1 0.4307 0.0162 0.9727 1
Li Li2 1 0.9727 0.4001 0.0171 1
Li Li3 1 0.9769 0.0318 0.5945 1
Mo Mo4 1 0.2309 0.5482 0.4105 1
Mo Mo5 1 0.4123 0.2357 0.5416 1
Mo Mo6 1 0.4539 0.5909 0.7643 1
Mo Mo7 1 0.5429 0.4133 0.2303 1
Mo Mo8 1 0.5833 0.7684 0.4514 1
Mo Mo9 1 0.7650 0.4567 0.5852 1
S S10 1 0.1316 0.3803 0.7074 1
S S11 1 0.2136 0.2128 0.2099 1
S S12 1 0.2871 0.8728 0.6227 1
S S13 1 0.3665 0.7129 0.1291 1
S S14 1 0.6257 0.2935 0.8668 1
S S15 1 0.7085 0.1309 0.3677 1
S S16 1 0.7844 0.7866 0.7849 1
S S17 1 0.8648 0.6261 0.2872 1
] | 1.354 | 0.0 | 0.3728 | 0.0 |
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 | 0.002 | 0.3766 | 0.0042 |
MP | Cs2ZnN12 | data_[Cs8Zn4N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [22.2278]
_cell_length_b [6.8615]
_cell_length_c [7.5341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Cs2ZnN12]
_chemical_formula_sum '[Cs8 Zn4 N48]'
_cell_volume [1149.0650]
_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 0.0148 0.3225 0.3886 1
Cs Cs1 4 0.1946 0.3072 0.1141 1
Zn Zn2 4 0.1314 0.9270 0.6200 1
N N3 4 0.0522 0.2620 0.9805 1
N N4 4 0.0562 0.1598 0.8563 1
N N5 4 0.0576 0.0558 0.7284 1
N N6 4 0.0953 0.6917 0.1745 1
N N7 4 0.1072 0.6366 0.6451 1
N N8 4 0.1087 0.8233 0.2654 1
N N9 4 0.1222 0.9623 0.3542 1
N N10 4 0.1357 0.4924 0.6128 1
N N11 4 0.1606 0.3450 0.5809 1
N N12 4 0.2077 0.9609 0.7611 1
N N13 4 0.2289 0.8126 0.8212 1
N N14 4 0.2493 0.6735 0.3833 1
] | 3.783 | 0.161 | 0.6041 | 0.133 |
MP | Na2CoP2O7 | data_[Na8Co4P8O28]
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 [5.2611]
_cell_length_b [13.6998]
_cell_length_c [10.2224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2CoP2O7]
_chemical_formula_sum '[Na8 Co4 P8 O28]'
_cell_volume [641.5541]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0715 0.1074 0.8644 1
Na Na1 4 0.4090 0.2041 0.6435 1
Co Co2 4 0.0372 0.1679 0.2380 1
P P3 4 0.2836 0.6896 0.0477 1
P P4 4 0.4681 0.5409 0.2666 1
O O5 4 0.0758 0.6981 0.8775 1
O O6 4 0.1589 0.7356 0.1406 1
O O7 4 0.2216 0.5524 0.3068 1
O O8 4 0.2817 0.1153 0.1443 1
O O9 4 0.3224 0.5739 0.0876 1
O O10 4 0.4102 0.2281 0.4118 1
O O11 4 0.4316 0.5626 0.7252 1
] | 2.518 | 0.006 | 0.5072 | 0.0101 |
MP | NaNbFe(PO4)3 | data_[Na6Nb6Fe6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
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 [R3c]
_cell_length_a [8.7263]
_cell_length_b [8.7263]
_cell_length_c [22.4580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [NaNbFe(PO4)3]
_chemical_formula_sum '[Na6 Nb6 Fe6 P18 O72]'
_cell_volume [1481.0350]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.0000 0.3784 1
Nb Nb1 6 0.0000 0.0000 0.0269 1
Fe Fe2 6 0.0000 0.0000 0.2372 1
P P3 18 0.0502 0.6728 0.8013 1
O O4 18 0.0238 0.1924 0.2943 1
O O5 18 0.0250 0.1981 0.5775 1
O O6 18 0.1575 0.4658 0.3566 1
O O7 18 0.1677 0.4702 0.6390 1
] | 2.432 | 0.0 | 0.4992 | 0.0 |
MP | Tl2S | data_[Tl54S27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [12.6154]
_cell_length_b [12.6154]
_cell_length_c [19.1093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Tl2S]
_chemical_formula_sum '[Tl54 S27]'
_cell_volume [2633.7713]
_cell_formula_units_Z [27]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 9 0.0867 0.2039 0.9684 1
Tl Tl1 9 0.0908 0.2114 0.3064 1
Tl Tl2 9 0.0935 0.2125 0.6400 1
Tl Tl3 9 0.1976 0.7707 0.4631 1
Tl Tl4 9 0.2005 0.7672 0.1329 1
Tl Tl5 9 0.2018 0.7679 0.7994 1
S S6 9 0.0001 0.6651 0.5763 1
S S7 9 0.0004 0.3326 0.5423 1
S S8 3 0.0000 0.0000 0.2078 1
S S9 3 0.0000 0.0000 0.5409 1
S S10 3 0.0000 0.0000 0.8626 1
] | 0.767 | 0.0 | 0.269 | 0.0 |
MP | NdAsSe | data_[Nd8As8Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.7189]
_cell_length_b [5.6920]
_cell_length_c [18.1370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [NdAsSe]
_chemical_formula_sum '[Nd8 As8 Se8]'
_cell_volume [590.3969]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.0000 0.2440 0.1396 1
As As1 8 0.2195 0.0000 0.5000 1
Se Se2 8 0.0000 0.2461 0.3127 1
] | 0.031 | 0.0 | 0.0259 | 0.0 |
MP | In6Ga2PtO8 | data_[In24Ga8Pt4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.1646]
_cell_length_b [10.1646]
_cell_length_c [10.1646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [In6Ga2PtO8]
_chemical_formula_sum '[In24 Ga8 Pt4 O32]'
_cell_volume [1050.2016]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 24 0.0000 0.0000 0.2532 1
Ga Ga1 8 0.2500 0.2500 0.2500 1
Pt Pt2 4 0.0000 0.0000 0.0000 1
O O3 32 0.1413 0.1413 0.6413 1
] | 0.567 | 0.0 | 0.2225 | 0.0 |
MP | BaEr2F8 | data_[Ba2Er4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0014]
_cell_length_b [10.5504]
_cell_length_c [4.2923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaEr2F8]
_chemical_formula_sum '[Ba2 Er4 F16]'
_cell_volume [313.0527]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Er Er1 4 0.0000 0.3243 0.5000 1
F F2 8 0.1872 0.1415 0.5617 1
F F3 4 0.0000 0.2621 0.0000 1
F F4 4 0.1064 0.5000 0.7715 1
] | 7.215 | 0.0 | 0.766 | 0.0 |
MP | CuH8CN5Cl3 | data_[Cu4H32C4N20Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [P2_1/c]
_cell_length_a [9.5389]
_cell_length_b [14.0540]
_cell_length_c [13.1054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH8CN5Cl3]
_chemical_formula_sum '[Cu4 H32 C4 N20 Cl12]'
_cell_volume [1399.6829]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.3431 0.1185 0.8765 1
H H1 4 0.0242 0.0583 0.7025 1
H H2 4 0.0464 0.6295 0.3721 1
H H3 4 0.1038 0.6133 0.9883 1
H H4 4 0.2678 0.1003 0.3668 1
H H5 4 0.2747 0.6551 0.9967 1
H H6 4 0.4019 0.7399 0.3398 1
H H7 4 0.4837 0.5145 0.9707 1
H H8 4 0.4913 0.7382 0.3547 1
C C9 4 0.0268 0.1676 0.8403 1
N N10 4 0.1022 0.5818 0.8384 1
N N11 4 0.1142 0.6559 0.7723 1
N N12 4 0.1294 0.2206 0.9464 1
N N13 4 0.1917 0.5984 0.9697 1
N N14 4 0.2116 0.1485 0.9302 1
Cl Cl15 4 0.2060 0.6088 0.4704 1
Cl Cl16 4 0.2647 0.1474 0.2808 1
Cl Cl17 4 0.3455 0.0780 0.7247 1
] | 0.263 | 0.575 | 0.1319 | 0.3239 |
MP | Na5CrO4 | data_[Na40Cr8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.0222]
_cell_length_b [17.9689]
_cell_length_c [10.7702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na5CrO4]
_chemical_formula_sum '[Na40 Cr8 O32]'
_cell_volume [1165.4642]
_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 0.0815 0.5016 0.3382 1
Na Na1 8 0.0829 0.0636 0.5720 1
Na Na2 8 0.0943 0.1389 0.3048 1
Na Na3 8 0.0969 0.7475 0.9259 1
Na Na4 8 0.1068 0.6731 0.6769 1
Cr Cr5 8 0.1759 0.1220 0.0402 1
O O6 8 0.1402 0.6202 0.4696 1
O O7 8 0.1901 0.5488 0.1450 1
O O8 8 0.2295 0.7089 0.1306 1
O O9 8 0.2495 0.6246 0.8637 1
] | 0.542 | 0.092 | 0.2161 | 0.0871 |
MP | Cs4Sn2Te7 | data_[Cs16Sn8Te28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.8865]
_cell_length_b [8.0531]
_cell_length_c [19.6309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7514]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs4Sn2Te7]
_chemical_formula_sum '[Cs16 Sn8 Te28]'
_cell_volume [2569.3516]
_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 0.0903 0.2296 0.4384 1
Cs Cs1 8 0.2442 0.2178 0.8524 1
Sn Sn2 8 0.0464 0.2667 0.6538 1
Te Te3 8 0.0756 0.4340 0.2356 1
Te Te4 8 0.0843 0.2757 0.9637 1
Te Te5 8 0.2026 0.2061 0.6437 1
Te Te6 4 0.0000 0.0425 0.7500 1
] | 1.141 | 0.0 | 0.3394 | 0.0 |
MP | NbPO5 | data_[Nb2P2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [6.5132]
_cell_length_b [6.5132]
_cell_length_c [4.2134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NbPO5]
_chemical_formula_sum '[Nb2 P2 O10]'
_cell_volume [178.7411]
_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
[
Nb Nb0 2 0.0000 0.5000 0.7765 1
P P1 2 0.0000 0.0000 0.5000 1
O O2 8 0.0000 0.1935 0.7102 1
O O3 2 0.0000 0.5000 0.1996 1
] | 3.082 | 0.023 | 0.5546 | 0.0295 |
MP | Li3Sb2(PO4)3 | data_[Li12Sb8P12O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.5731]
_cell_length_b [5.6827]
_cell_length_c [20.0951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Sb2(PO4)3]
_chemical_formula_sum '[Li12 Sb8 P12 O48]'
_cell_volume [978.9895]
_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 0.0007 0.0000 0.8374 1
Li Li1 4 0.1606 0.5000 0.9071 1
Li Li2 4 0.1629 0.5000 0.2397 1
Sb Sb3 4 0.0088 0.0000 0.3250 1
Sb Sb4 2 0.0000 0.0000 0.0000 1
Sb Sb5 2 0.0000 0.0000 0.5000 1
P P6 4 0.1440 0.5000 0.4102 1
P P7 4 0.1458 0.5000 0.0847 1
P P8 4 0.1461 0.5000 0.7580 1
O O9 8 0.0311 0.2811 0.7560 1
O O10 8 0.0315 0.2799 0.0853 1
O O11 8 0.0373 0.2731 0.4140 1
O O12 4 0.2247 0.5000 0.3418 1
O O13 4 0.2357 0.5000 0.0169 1
O O14 4 0.2465 0.5000 0.6936 1
O O15 4 0.2470 0.0000 0.8551 1
O O16 4 0.2488 0.5000 0.8194 1
O O17 4 0.2498 0.0000 0.5285 1
] | 2.515 | 0.097 | 0.5069 | 0.0907 |
MP | Ag3SeNO3 | data_[Ag18Se6N6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.6268]
_cell_length_b [8.6268]
_cell_length_c [11.8817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ag3SeNO3]
_chemical_formula_sum '[Ag18 Se6 N6 O18]'
_cell_volume [765.7845]
_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
[
Ag Ag0 18 0.0674 0.8071 0.5037 1
Se Se1 6 0.0000 0.0000 0.2189 1
N N2 6 0.0000 0.0000 0.0701 1
O O3 18 0.0629 0.2066 0.2727 1
] | 0.56 | 0.298 | 0.2208 | 0.2078 |
MP | NaSe | data_[Na4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.7257]
_cell_length_b [4.7257]
_cell_length_c [10.7884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NaSe]
_chemical_formula_sum '[Na4 Se4]'
_cell_volume [208.6541]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Na Na1 2 0.3333 0.6667 0.2500 1
Se Se2 4 0.3333 0.6667 0.6353 1
] | 0.494 | 0.0 | 0.2034 | 0.0 |
MP | Li3NbFe3O8 | data_[Li6Nb2Fe6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5121]
_cell_length_b [6.1404]
_cell_length_c [6.1372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5892]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3NbFe3O8]
_chemical_formula_sum '[Li6 Nb2 Fe6 O16]'
_cell_volume [322.1500]
_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 0.0000 0.5000 1
Nb Nb2 2 0.0000 0.0000 0.0000 1
Fe Fe3 4 0.2500 0.2500 0.5000 1
Fe Fe4 2 0.0000 0.5000 0.0000 1
O O5 8 0.0101 0.2297 0.2440 1
O O6 4 0.2369 0.0000 0.2470 1
O O7 4 0.2442 0.5000 0.2730 1
] | 0.899 | 0.094 | 0.2959 | 0.0886 |
MP | LiMnPCO7 | data_[Li2Mn2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
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 [5.1597]
_cell_length_b [6.2184]
_cell_length_c [8.6947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5406]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiMnPCO7]
_chemical_formula_sum '[Li2 Mn2 P2 C2 O14]'
_cell_volume [278.4384]
_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 0.2198 0.4754 0.7951 1
Mn Mn1 2 0.2133 0.7537 0.3405 1
P P2 2 0.2743 0.2578 0.4305 1
C C3 2 0.2778 0.7476 0.0672 1
O O4 2 0.0485 0.7577 0.1274 1
O O5 2 0.1362 0.2674 0.5831 1
O O6 2 0.1851 0.0632 0.3289 1
O O7 2 0.2065 0.4504 0.3237 1
O O8 2 0.3130 0.7169 0.9300 1
O O9 2 0.4279 0.7466 0.5290 1
O O10 2 0.4662 0.7665 0.1780 1
] | 1.047 | 0.021 | 0.3233 | 0.0275 |
MP | BaCu(SiO3)2 | data_[Ba4Cu4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [7.1796]
_cell_length_b [7.1796]
_cell_length_c [11.1496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [BaCu(SiO3)2]
_chemical_formula_sum '[Ba4 Cu4 Si8 O24]'
_cell_volume [574.7318]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.5000 0.2556 1
Si Si1 8 0.2262 0.2262 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.3780 1
O O3 16 0.1915 0.1936 0.6254 1
O O4 8 0.0000 0.2647 0.9973 1
] | 0.613 | 0.022 | 0.2339 | 0.0285 |
MP | MgP4 | data_[Mg2P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1904]
_cell_length_b [5.1187]
_cell_length_c [7.5967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5662]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgP4]
_chemical_formula_sum '[Mg2 P8]'
_cell_volume [199.5765]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
P P1 4 0.2530 0.2078 0.7538 1
P P2 4 0.3968 0.6087 0.0995 1
] | 0.729 | 0.0 | 0.2607 | 0.0 |
MP | Zn2PbN2 | data_[Zn8Pb4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.6663]
_cell_length_b [6.6663]
_cell_length_c [7.3737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Zn2PbN2]
_chemical_formula_sum '[Zn8 Pb4 N8]'
_cell_volume [327.6786]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1375 0.3625 0.5000 1
Pb Pb1 4 0.0000 0.0000 0.2500 1
N N2 8 0.1612 0.3388 0.0000 1
] | 0.063 | 0.364 | 0.0451 | 0.2388 |
MP | NaLuO2 | data_[Na8Lu8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.5745]
_cell_length_b [13.0049]
_cell_length_c [5.8226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaLuO2]
_chemical_formula_sum '[Na8 Lu8 O16]'
_cell_volume [418.9458]
_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 0.0000 0.3194 0.7500 1
Na Na1 4 0.0000 0.4442 0.2500 1
Lu Lu2 4 0.0000 0.0668 0.7500 1
Lu Lu3 4 0.0000 0.1931 0.2500 1
O O4 8 0.2017 0.0636 0.2055 1
O O5 8 0.2287 0.1880 0.7077 1
] | 4.096 | 0.001 | 0.6236 | 0.0024 |
MP | Sr3Y2(BO3)4 | data_[Sr12Y8B16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.4123]
_cell_length_b [8.7479]
_cell_length_c [16.3386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Sr3Y2(BO3)4]
_chemical_formula_sum '[Sr12 Y8 B16 O48]'
_cell_volume [1059.4208]
_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 0.0281 0.6642 0.2253 1
Sr Sr1 4 0.1729 0.1481 0.9303 1
Sr Sr2 4 0.1914 0.1514 0.1816 1
Y Y3 4 0.0050 0.6764 0.8903 1
Y Y4 4 0.1836 0.0286 0.5575 1
B B5 4 0.0136 0.6256 0.5518 1
B B6 4 0.1586 0.9341 0.7660 1
B B7 4 0.1699 0.9556 0.3560 1
B B8 4 0.2110 0.8466 0.0537 1
O O9 4 0.0383 0.4552 0.9814 1
O O10 4 0.0554 0.4261 0.1258 1
O O11 4 0.0688 0.7950 0.7732 1
O O12 4 0.0858 0.0475 0.4148 1
O O13 4 0.1119 0.8065 0.3470 1
O O14 4 0.1125 0.0280 0.7018 1
O O15 4 0.1170 0.7582 0.5480 1
O O16 4 0.1267 0.9854 0.0592 1
O O17 4 0.1892 0.5118 0.8094 1
O O18 4 0.2028 0.4680 0.3204 1
O O19 4 0.2320 0.2671 0.6217 1
O O20 4 0.2362 0.7724 0.9784 1
] | 4.483 | 0.02 | 0.6459 | 0.0264 |
MP | TeP3(N2O9)2 | data_[Te2P6N8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [10.7006]
_cell_length_b [5.8775]
_cell_length_c [16.1544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [TeP3(N2O9)2]
_chemical_formula_sum '[Te2 P6 N8 O36]'
_cell_volume [913.0675]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.9756 0.0703 0.9630 1
P P1 2 0.2751 0.4267 0.8741 1
P P2 2 0.6640 0.0510 0.3587 1
P P3 2 0.7238 0.3992 0.6085 1
N N4 2 0.0098 0.1610 0.1828 1
N N5 2 0.2872 0.4683 0.1950 1
N N6 2 0.5327 0.0362 0.5533 1
N N7 2 0.7681 0.2300 0.3078 1
O O8 2 0.0259 0.2496 0.0719 1
O O9 2 0.0412 0.0204 0.7027 1
O O10 2 0.1268 0.1118 0.5325 1
O O11 2 0.2235 0.4154 0.2876 1
O O12 2 0.2290 0.4835 0.4453 1
O O13 2 0.2439 0.1741 0.8474 1
O O14 2 0.3154 0.3501 0.6885 1
O O15 2 0.4333 0.0104 0.0573 1
O O16 2 0.4367 0.4122 0.9245 1
O O17 2 0.5529 0.1966 0.3613 1
O O18 2 0.5713 0.3385 0.5862 1
O O19 2 0.6464 0.1604 0.8048 1
O O20 2 0.7080 0.3345 0.2356 1
O O21 2 0.7456 0.3946 0.0638 1
O O22 2 0.7975 0.0439 0.4598 1
O O23 2 0.8295 0.2338 0.6668 1
O O24 2 0.9014 0.2149 0.3475 1
O O25 2 0.9687 0.2700 0.8764 1
] | 0.101 | 0.395 | 0.0649 | 0.2526 |
MP | CsZr6BI14 | data_[Cs4Zr24B4I56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
B 2.0400 0.8500 0.4100
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.2079]
_cell_length_b [14.9375]
_cell_length_c [13.2267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [CsZr6BI14]
_chemical_formula_sum '[Cs4 Zr24 B4 I56]'
_cell_volume [3202.2661]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.0000 1
Zr Zr1 16 0.1054 0.0627 0.6081 1
Zr Zr2 8 0.0000 0.1308 0.4033 1
B B3 4 0.0000 0.0000 0.5000 1
I I4 16 0.1234 0.4123 0.7530 1
I I5 16 0.1242 0.2356 0.5068 1
I I6 8 0.0000 0.1544 0.7574 1
I I7 8 0.2486 0.0000 0.5000 1
I I8 8 0.2500 0.1463 0.7500 1
] | 0.839 | 0.0 | 0.284 | 0.0 |
MP | LiInO2 | data_[Li4In4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.3840]
_cell_length_b [4.3840]
_cell_length_c [9.4904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiInO2]
_chemical_formula_sum '[Li4 In4 O8]'
_cell_volume [182.4020]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
In In1 4 0.0000 0.0000 0.5000 1
O O2 8 0.0000 0.0000 0.2677 1
] | 1.814 | 0.0 | 0.4338 | 0.0 |
MP | ZnS | data_[Zn16S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.8539]
_cell_length_b [3.8539]
_cell_length_c [50.3906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn16 S16]'
_cell_volume [648.1470]
_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
[
Zn Zn0 2 0.0000 0.0000 0.0625 1
Zn Zn1 2 0.0000 0.0000 0.2500 1
Zn Zn2 2 0.0000 0.0000 0.4375 1
Zn Zn3 2 0.3333 0.6667 0.1250 1
Zn Zn4 2 0.3333 0.6667 0.3125 1
Zn Zn5 2 0.3333 0.6667 0.5000 1
Zn Zn6 2 0.3333 0.6667 0.6875 1
Zn Zn7 2 0.3333 0.6667 0.8750 1
S S8 2 0.0000 0.0000 0.1094 1
S S9 2 0.0000 0.0000 0.2969 1
S S10 2 0.0000 0.0000 0.4843 1
S S11 2 0.3333 0.6667 0.1719 1
S S12 2 0.3333 0.6667 0.3594 1
S S13 2 0.3333 0.6667 0.5469 1
S S14 2 0.3333 0.6667 0.7344 1
S S15 2 0.3333 0.6667 0.9219 1
] | 2.022 | 0.0 | 0.4576 | 0.0 |
MP | RbMgNiF6 | data_[Rb4Mg4Ni4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2329]
_cell_length_b [7.3717]
_cell_length_c [10.2882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [RbMgNiF6]
_chemical_formula_sum '[Rb4 Mg4 Ni4 F24]'
_cell_volume [548.5476]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2500 0.6223 1
Mg Mg1 4 0.2500 0.2500 0.2500 1
Ni Ni2 4 0.0000 0.0000 0.0000 1
F F3 16 0.1880 0.0505 0.1220 1
F F4 4 0.0000 0.2500 0.3222 1
F F5 4 0.0000 0.2500 0.9304 1
] | 2.045 | 0.02 | 0.4601 | 0.0264 |
MP | CsFeBP3O11 | data_[Cs4Fe4B4P12O44]
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
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7199]
_cell_length_b [12.9839]
_cell_length_c [8.5331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsFeBP3O11]
_chemical_formula_sum '[Cs4 Fe4 B4 P12 O44]'
_cell_volume [966.1027]
_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 0.1527 0.7500 0.1423 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
B B2 4 0.1830 0.2500 0.1723 1
P P3 8 0.1265 0.0429 0.1175 1
P P4 4 0.0162 0.7500 0.5646 1
O O5 8 0.0182 0.6543 0.4600 1
O O6 8 0.0700 0.0204 0.2807 1
O O7 8 0.1247 0.1611 0.0803 1
O O8 8 0.2236 0.0085 0.5746 1
O O9 4 0.0000 0.0000 0.0000 1
O O10 4 0.1338 0.2500 0.3361 1
O O11 4 0.1495 0.7500 0.6863 1
] | 2.452 | 0.004 | 0.5011 | 0.0073 |
MP | NaZnP | data_[Na2Zn2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0698]
_cell_length_b [4.0698]
_cell_length_c [6.9286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NaZnP]
_chemical_formula_sum '[Na2 Zn2 P2]'
_cell_volume [114.7570]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.6439 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
P P2 2 0.0000 0.5000 0.2123 1
] | 0.91 | 0.0 | 0.298 | 0.0 |
MP | I2O5 | data_[I8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1380]
_cell_length_b [5.2213]
_cell_length_c [8.4631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2614]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [I2O5]
_chemical_formula_sum '[I8 O20]'
_cell_volume [470.0058]
_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
[
I I0 4 0.1267 0.6121 0.7202 1
I I1 4 0.3733 0.1769 0.6644 1
O O2 4 0.0111 0.1490 0.1586 1
O O3 4 0.1973 0.5357 0.9352 1
O O4 4 0.2482 0.0379 0.1217 1
O O5 4 0.3083 0.5067 0.2983 1
O O6 4 0.4889 0.1434 0.3334 1
] | 2.728 | 0.0 | 0.5258 | 0.0 |
MP | NaLa2TaTi2O10 | data_[Na1La2Ta1Ti2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.8817]
_cell_length_b [3.8859]
_cell_length_c [15.1886]
_cell_angle_alpha [96.9317]
_cell_angle_beta [96.9274]
_cell_angle_gamma [89.9917]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaLa2TaTi2O10]
_chemical_formula_sum '[Na1 La2 Ta1 Ti2 O10]'
_cell_volume [225.7395]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.7501 0.2548 0.5045 1
La La1 1 0.4119 0.4110 0.8373 1
La La2 1 0.5691 0.5694 0.1350 1
Ta Ta3 1 0.1491 0.1487 0.2930 1
Ti Ti4 1 0.0132 0.0129 0.9987 1
Ti Ti5 1 0.8511 0.8503 0.7002 1
O O6 1 0.0479 0.5291 0.0098 1
O O7 1 0.0840 0.0833 0.1363 1
O O8 1 0.1354 0.6351 0.2613 1
O O9 1 0.2062 0.2048 0.4129 1
O O10 1 0.3719 0.8695 0.7392 1
O O11 1 0.5292 0.0482 0.0102 1
O O12 1 0.6359 0.1359 0.2626 1
O O13 1 0.7950 0.7948 0.5871 1
O O14 1 0.8693 0.3706 0.7377 1
O O15 1 0.9520 0.9526 0.8742 1
] | 2.384 | 0.047 | 0.4946 | 0.0518 |
MP | PrZr6(PO4)9 | data_[Pr2Zr12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [8.9179]
_cell_length_b [8.9179]
_cell_length_c [23.3883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [PrZr6(PO4)9]
_chemical_formula_sum '[Pr2 Zr12 P18 O72]'
_cell_volume [1610.8537]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.0000 0.0000 0.0000 1
Zr Zr1 4 0.0000 0.0000 0.1507 1
Zr Zr2 4 0.3333 0.6667 0.5249 1
Zr Zr3 4 0.3333 0.6667 0.8131 1
P P4 12 0.0519 0.3748 0.4202 1
P P5 6 0.0000 0.2923 0.7500 1
O O6 12 0.0046 0.1783 0.4175 1
O O7 12 0.0303 0.2052 0.6969 1
O O8 12 0.1174 0.4957 0.0714 1
O O9 12 0.1415 0.4693 0.3652 1
O O10 12 0.1595 0.4692 0.7604 1
O O11 12 0.1718 0.4500 0.4726 1
] | 3.713 | 0.003 | 0.5995 | 0.0058 |
MP | CeNiGe | data_[Ce2Ni2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2050]
_cell_length_b [4.2050]
_cell_length_c [7.6868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CeNiGe]
_chemical_formula_sum '[Ce2 Ni2 Ge2]'
_cell_volume [117.7071]
_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
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
Ni Ni1 2 0.3333 0.6667 0.2500 1
Ge Ge2 2 0.3333 0.6667 0.7500 1
] | 0.057 | 0.0 | 0.0417 | 0.0 |
MP | Nb10Se40I3 | data_[Nb20Se80I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.7201]
_cell_length_b [9.7139]
_cell_length_c [32.3830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2347]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Nb10Se40I3]
_chemical_formula_sum '[Nb20 Se80 I6]'
_cell_volume [3055.2825]
_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
[
Nb Nb0 4 0.0001 0.4995 0.0482 1
Nb Nb1 4 0.0007 0.4990 0.3485 1
Nb Nb2 4 0.4997 0.0006 0.8492 1
Nb Nb3 4 0.4999 0.0002 0.9509 1
Nb Nb4 2 0.0000 0.4988 0.2500 1
Nb Nb5 2 0.5000 0.0009 0.7500 1
Se Se6 4 0.0355 0.2816 0.1980 1
Se Se7 4 0.0372 0.2841 0.8028 1
Se Se8 4 0.1072 0.3037 0.0010 1
Se Se9 4 0.1251 0.3174 0.4048 1
Se Se10 4 0.1255 0.3188 0.5983 1
Se Se11 4 0.1888 0.3806 0.7058 1
Se Se12 4 0.1897 0.3780 0.2983 1
Se Se13 4 0.2110 0.4492 0.1059 1
Se Se14 4 0.2120 0.4512 0.8992 1
Se Se15 4 0.2216 0.4809 0.5027 1
Se Se16 4 0.2829 0.0357 0.2999 1
Se Se17 4 0.2833 0.0377 0.6947 1
Se Se18 4 0.3039 0.1065 0.4977 1
Se Se19 4 0.3174 0.1256 0.9012 1
Se Se20 4 0.3181 0.1244 0.0950 1
Se Se21 4 0.3796 0.1882 0.2025 1
Se Se22 4 0.3804 0.1898 0.7949 1
Se Se23 4 0.4493 0.2118 0.3962 1
Se Se24 4 0.4505 0.2131 0.6027 1
Se Se25 4 0.4801 0.2204 0.9998 1
I I26 4 0.0009 0.0029 0.5785 1
I I27 2 0.5000 0.4958 0.2500 1
] | 0.129 | 0.0 | 0.0781 | 0.0 |
MP | K2ZnBr4 | data_[K4Zn2Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.4187]
_cell_length_b [7.6631]
_cell_length_c [9.2813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K2ZnBr4]
_chemical_formula_sum '[K4 Zn2 Br8]'
_cell_volume [500.2884]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2279 0.2571 0.4279 1
K K1 2 0.2885 0.2564 0.9526 1
Zn Zn2 2 0.2802 0.7427 0.2042 1
Br Br3 2 0.0776 0.7328 0.3648 1
Br Br4 2 0.1032 0.7295 0.9341 1
Br Br5 2 0.4880 0.9979 0.2600 1
Br Br6 2 0.4948 0.9989 0.7335 1
] | 3.677 | 0.0 | 0.5972 | 0.0 |
MP | K2CO3 | data_[K4C2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.7847]
_cell_length_b [5.7847]
_cell_length_c [7.1511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [K2CO3]
_chemical_formula_sum '[K4 C2 O6]'
_cell_volume [207.2375]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
K K1 2 0.3333 0.6667 0.2500 1
C C2 2 0.3333 0.6667 0.7500 1
O O3 6 0.2031 0.7969 0.7500 1
] | 3.284 | 0.015 | 0.5698 | 0.021 |
MP | Ta3(OF)5 | data_[Ta6O10F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.9408]
_cell_length_b [4.0144]
_cell_length_c [25.0151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ta3(OF)5]
_chemical_formula_sum '[Ta6 O10 F10]'
_cell_volume [395.7408]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0000 0.1551 1
Ta Ta1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.0777 1
O O3 4 0.0000 0.5000 0.3458 1
O O4 2 0.0000 0.5000 0.0000 1
F F5 4 0.0000 0.0000 0.2314 1
F F6 4 0.0000 0.5000 0.1564 1
F F7 2 0.0000 0.5000 0.5000 1
] | 2.197 | 0.082 | 0.4761 | 0.0798 |
MP | TaTlCl6 | data_[Ta4Tl4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.3283]
_cell_length_b [6.4900]
_cell_length_c [12.5199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9973]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TaTlCl6]
_chemical_formula_sum '[Ta4 Tl4 Cl24]'
_cell_volume [979.8519]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.2500 0.2500 0.0000 1
Tl Tl1 4 0.0000 0.1185 0.2500 1
Cl Cl2 8 0.0816 0.3813 0.8966 1
Cl Cl3 8 0.1550 0.0491 0.5402 1
Cl Cl4 8 0.2142 0.4151 0.1590 1
] | 2.775 | 0.0 | 0.5298 | 0.0 |
MP | ZnH8(NO5)2 | data_[Zn4H32N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3879]
_cell_length_b [27.3236]
_cell_length_c [6.2383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH8(NO5)2]
_chemical_formula_sum '[Zn4 H32 N8 O40]'
_cell_volume [786.8529]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.3104 0.1251 0.2832 1
H H1 4 0.1743 0.6688 0.0762 1
H H2 4 0.2481 0.6088 0.7703 1
H H3 4 0.2594 0.1293 0.7012 1
H H4 4 0.2933 0.0591 0.9332 1
H H5 4 0.3148 0.5538 0.8810 1
H H6 4 0.3510 0.1807 0.6524 1
H H7 4 0.4035 0.7125 0.1688 1
H H8 4 0.4086 0.5862 0.4186 1
N N9 4 0.0024 0.0253 0.2376 1
N N10 4 0.1181 0.7046 0.5080 1
O O11 4 0.0353 0.5724 0.2910 1
O O12 4 0.0665 0.6583 0.5171 1
O O13 4 0.0681 0.2310 0.1586 1
O O14 4 0.1994 0.0001 0.7787 1
O O15 4 0.2134 0.1531 0.5650 1
O O16 4 0.2375 0.0076 0.2777 1
O O17 4 0.3350 0.5891 0.9242 1
O O18 4 0.3634 0.7210 0.6739 1
O O19 4 0.3782 0.0920 0.9957 1
O O20 4 0.3838 0.6766 0.1761 1
] | 3.436 | 0.0 | 0.5807 | 0.0 |
MP | TmAgS2 | data_[Tm8Ag8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.5869]
_cell_length_b [7.5892]
_cell_length_c [12.3340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0218]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TmAgS2]
_chemical_formula_sum '[Tm8 Ag8 S16]'
_cell_volume [710.1701]
_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
[
Tm Tm0 2 0.0001 0.7167 0.7536 1
Tm Tm1 2 0.2466 0.9710 0.5024 1
Tm Tm2 2 0.2529 0.4701 0.0036 1
Tm Tm3 2 0.4987 0.2234 0.7451 1
Ag Ag4 2 0.0010 0.7189 0.2831 1
Ag Ag5 2 0.2456 0.9697 0.0187 1
Ag Ag6 2 0.2522 0.4712 0.5218 1
Ag Ag7 2 0.4974 0.2216 0.2027 1
S S8 2 0.0150 0.2060 0.0252 1
S S9 2 0.0186 0.7025 0.5339 1
S S10 2 0.2320 0.9528 0.2829 1
S S11 2 0.2329 0.9878 0.7241 1
S S12 2 0.2667 0.4538 0.2248 1
S S13 2 0.2698 0.4905 0.7840 1
S S14 2 0.4814 0.7397 0.0340 1
S S15 2 0.4832 0.2376 0.5246 1
] | 1.421 | 0.011 | 0.3826 | 0.0164 |
MP | PPb2IO4 | data_[P4Pb8I4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2306]
_cell_length_b [8.8629]
_cell_length_c [8.7135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6806]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PPb2IO4]
_chemical_formula_sum '[P4 Pb8 I4 O16]'
_cell_volume [662.4260]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0416 0.0510 0.7327 1
Pb Pb1 4 0.1550 0.6996 0.5458 1
Pb Pb2 4 0.2664 0.1743 0.4701 1
I I3 4 0.4988 0.0664 0.2466 1
O O4 4 0.0864 0.0925 0.9195 1
O O5 4 0.0870 0.6156 0.2237 1
O O6 4 0.1218 0.1661 0.6547 1
O O7 4 0.1393 0.5703 0.8569 1
] | 2.923 | 0.0 | 0.5421 | 0.0 |
MP | Zn3B7ClO13 | data_[Zn18B42Cl6O78]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.6331]
_cell_length_b [8.6331]
_cell_length_c [21.2426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Zn3B7ClO13]
_chemical_formula_sum '[Zn18 B42 Cl6 O78]'
_cell_volume [1371.1214]
_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
[
Zn Zn0 18 0.0425 0.5207 0.4931 1
B B1 18 0.0046 0.5017 0.7496 1
B B2 18 0.1018 0.2042 0.9710 1
B B3 6 0.0000 0.0000 0.1031 1
Cl Cl4 6 0.0000 0.0000 0.2697 1
O O5 18 0.0009 0.1600 0.1057 1
O O6 18 0.0226 0.2229 0.4123 1
O O7 18 0.0269 0.4395 0.1879 1
O O8 18 0.0708 0.6942 0.1295 1
O O9 6 0.0000 0.0000 0.4879 1
] | 4.58 | 0.001 | 0.6512 | 0.0024 |
MP | CdTe | data_[Cd4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.7211]
_cell_length_b [8.0723]
_cell_length_c [7.6369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CdTe]
_chemical_formula_sum '[Cd4 Te4]'
_cell_volume [291.0423]
_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
[
Cd Cd0 4 0.0000 0.1515 0.9998 1
Te Te1 4 0.0000 0.1822 0.3752 1
] | 0.623 | 0.009 | 0.2363 | 0.014 |
MP | Cd(BO2)2 | data_[Cd8B16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [8.3003]
_cell_length_b [14.0045]
_cell_length_c [5.0832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Cd(BO2)2]
_chemical_formula_sum '[Cd8 B16 O32]'
_cell_volume [590.8811]
_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
[
Cd Cd0 8 0.1179 0.1460 0.6145 1
B B1 8 0.0344 0.6386 0.3763 1
B B2 8 0.2437 0.5510 0.6348 1
O O3 8 0.0941 0.6094 0.6151 1
O O4 8 0.1084 0.1883 0.1349 1
O O5 8 0.1139 0.6161 0.1482 1
O O6 8 0.2397 0.0064 0.3851 1
] | 3.617 | 0.029 | 0.5932 | 0.0354 |
MP | Li2V3BiO8 | data_[Li8V12Bi4O32]
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
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.7121]
_cell_length_b [8.7988]
_cell_length_c [8.8034]
_cell_angle_alpha [89.9898]
_cell_angle_beta [89.9492]
_cell_angle_gamma [89.7750]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2V3BiO8]
_chemical_formula_sum '[Li8 V12 Bi4 O32]'
_cell_volume [674.8273]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0026 0.0003 0.9982 1
Li Li1 1 0.2486 0.7501 0.2502 1
Li Li2 1 0.2537 0.2550 0.7545 1
Li Li3 1 0.4981 0.4961 0.9927 1
Li Li4 1 0.5026 0.0006 0.4986 1
Li Li5 1 0.7473 0.2470 0.2543 1
Li Li6 1 0.7507 0.7472 0.7469 1
Li Li7 1 0.9968 0.5030 0.5076 1
V V8 1 0.1069 0.3725 0.1453 1
V V9 1 0.1245 0.1475 0.3958 1
V V10 1 0.1462 0.8965 0.6214 1
V V11 1 0.3566 0.3875 0.3755 1
V V12 1 0.3713 0.6389 0.6068 1
V V13 1 0.3936 0.8737 0.8567 1
V V14 1 0.6094 0.6251 0.3532 1
V V15 1 0.6262 0.8575 0.1038 1
V V16 1 0.6417 0.1109 0.8730 1
V V17 1 0.8527 0.6024 0.1259 1
V V18 1 0.8800 0.3613 0.8883 1
V V19 1 0.8989 0.1257 0.6454 1
Bi Bi20 1 0.1255 0.6293 0.8800 1
Bi Bi21 1 0.3742 0.1209 0.1210 1
Bi Bi22 1 0.6291 0.3762 0.6215 1
Bi Bi23 1 0.8764 0.8810 0.3770 1
O O24 1 0.0859 0.6075 0.1365 1
O O25 1 0.1051 0.3611 0.9157 1
O O26 1 0.1114 0.1490 0.1641 1
O O27 1 0.1259 0.3762 0.3700 1
O O28 1 0.1271 0.1220 0.6224 1
O O29 1 0.1400 0.9174 0.3955 1
O O30 1 0.1550 0.6634 0.6058 1
O O31 1 0.1638 0.8895 0.8548 1
O O32 1 0.3265 0.3904 0.1449 1
O O33 1 0.3573 0.4174 0.6014 1
O O34 1 0.3635 0.8723 0.6219 1
O O35 1 0.3673 0.1777 0.3915 1
O O36 1 0.3829 0.6122 0.3748 1
O O37 1 0.3874 0.6436 0.8321 1
O O38 1 0.4048 0.8612 0.0961 1
O O39 1 0.4144 0.1080 0.8662 1
O O40 1 0.5860 0.3921 0.3602 1
O O41 1 0.5933 0.6398 0.5870 1
O O42 1 0.6095 0.8509 0.3336 1
O O43 1 0.6240 0.6267 0.1298 1
O O44 1 0.6241 0.8793 0.8789 1
O O45 1 0.6427 0.0837 0.0958 1
O O46 1 0.6457 0.3332 0.8889 1
O O47 1 0.6617 0.1085 0.6591 1
O O48 1 0.8203 0.6063 0.3676 1
O O49 1 0.8448 0.8348 0.1095 1
O O50 1 0.8568 0.5740 0.8886 1
O O51 1 0.8743 0.1379 0.8735 1
O O52 1 0.8822 0.1335 0.4168 1
O O53 1 0.8857 0.3765 0.1223 1
O O54 1 0.8898 0.3643 0.6640 1
O O55 1 0.9274 0.8833 0.6371 1
] | 0.917 | 0.07 | 0.2994 | 0.0706 |
MP | Sr3Ga2Cl2O5 | data_[Sr12Ga8Cl8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.6676]
_cell_length_b [9.6697]
_cell_length_c [9.6790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Sr3Ga2Cl2O5]
_chemical_formula_sum '[Sr12 Ga8 Cl8 O20]'
_cell_volume [904.8102]
_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 0.0212 0.2536 0.6671 1
Sr Sr1 4 0.1659 0.4784 0.2672 1
Sr Sr2 4 0.2161 0.8336 0.4985 1
Ga Ga3 4 0.1442 0.8444 0.1566 1
Ga Ga4 4 0.1580 0.1471 0.3553 1
Cl Cl5 4 0.0267 0.5790 0.5634 1
Cl Cl6 4 0.0860 0.4656 0.9489 1
O O7 4 0.0250 0.2800 0.4104 1
O O8 4 0.0876 0.9864 0.2771 1
O O9 4 0.2218 0.7591 0.7429 1
O O10 4 0.2312 0.0889 0.5259 1
O O11 4 0.2410 0.7207 0.2625 1
] | 3.52 | 0.0 | 0.5866 | 0.0 |
MP | Rb4LiZr3H2F19 | data_[Rb16Li4Zr12H8F76]
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
Zr 1.3300 1.5500 0.8600
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.6082]
_cell_length_b [13.3838]
_cell_length_c [13.9370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb4LiZr3H2F19]
_chemical_formula_sum '[Rb16 Li4 Zr12 H8 F76]'
_cell_volume [1863.7446]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1056 0.6299 0.5730 1
Rb Rb1 4 0.1210 0.1203 0.5841 1
Rb Rb2 4 0.2718 0.6140 0.9223 1
Rb Rb3 4 0.2719 0.1331 0.9278 1
Li Li4 4 0.4949 0.6217 0.7459 1
Zr Zr5 4 0.0235 0.6258 0.2505 1
Zr Zr6 4 0.3459 0.6265 0.2607 1
Zr Zr7 4 0.3515 0.1263 0.2629 1
H H8 4 0.3806 0.6204 0.5099 1
H H9 4 0.3904 0.1240 0.5179 1
F F10 4 0.0351 0.5216 0.3638 1
F F11 4 0.0395 0.7306 0.3646 1
F F12 4 0.0597 0.0212 0.3755 1
F F13 4 0.0624 0.2272 0.3787 1
F F14 4 0.1831 0.1273 0.2871 1
F F15 4 0.1839 0.6208 0.1028 1
F F16 4 0.1908 0.1322 0.1051 1
F F17 4 0.1911 0.7165 0.2753 1
F F18 4 0.1949 0.5370 0.2823 1
F F19 4 0.3496 0.5257 0.7639 1
F F20 4 0.3503 0.6110 0.5654 1
F F21 4 0.3594 0.2221 0.7756 1
F F22 4 0.3666 0.1263 0.5785 1
F F23 4 0.3852 0.7270 0.7508 1
F F24 4 0.3931 0.0204 0.7644 1
F F25 4 0.4225 0.6326 0.4347 1
F F26 4 0.4269 0.1198 0.4396 1
F F27 4 0.4309 0.1292 0.1537 1
F F28 4 0.4320 0.6226 0.1495 1
] | 6.19 | 0.0 | 0.727 | 0.0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.