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 | KSm(PO3)4 | data_[K4Sm4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.0352]
_cell_length_b [12.7387]
_cell_length_c [10.7090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KSm(PO3)4]
_chemical_formula_sum '[K4 Sm4 P16 O48]'
_cell_volume [1024.1859]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.3106 0.7500 1
Sm Sm1 4 0.0000 0.3793 0.2500 1
P P2 8 0.0457 0.1675 0.4955 1
P P3 8 0.2218 0.0266 0.9496 1
O O4 8 0.0505 0.2497 0.1046 1
O O5 8 0.0772 0.0684 0.4139 1
O O6 8 0.0954 0.1273 0.9373 1
O O7 8 0.1536 0.4845 0.9077 1
O O8 8 0.2079 0.4648 0.1611 1
O O9 8 0.2091 0.1967 0.6122 1
] | 5.297 | 0.0 | 0.6876 | 0.0 |
MP | ErTa7O19 | data_[Er2Ta14O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [6.2579]
_cell_length_b [6.2579]
_cell_length_c [20.0671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [ErTa7O19]
_chemical_formula_sum '[Er2 Ta14 O38]'
_cell_volume [680.5615]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.6667 0.3333 0.5000 1
Ta Ta1 12 0.3334 0.0272 0.1553 1
Ta Ta2 2 0.0000 0.0000 0.0000 1
O O3 12 0.0862 0.4192 0.6530 1
O O4 12 0.2908 0.0512 0.0553 1
O O5 6 0.3760 0.0829 0.2500 1
O O6 4 0.0000 0.0000 0.1660 1
O O7 4 0.6667 0.3333 0.1306 1
] | 3.17 | 0.02 | 0.5614 | 0.0264 |
MP | Y2O3 | data_[Y40O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.4348]
_cell_length_b [11.5873]
_cell_length_c [12.0599]
_cell_angle_alpha [85.1657]
_cell_angle_beta [85.5279]
_cell_angle_gamma [89.1987]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y2O3]
_chemical_formula_sum '[Y40 O60]'
_cell_volume [1587.3523]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0021 0.7996 0.8474 1
Y Y1 1 0.0125 0.7644 0.2052 1
Y Y2 1 0.0675 0.7805 0.4755 1
Y Y3 1 0.0832 0.4880 0.3085 1
Y Y4 1 0.0945 0.2900 0.0577 1
Y Y5 1 0.1264 0.4683 0.8183 1
Y Y6 1 0.1426 0.9984 0.6565 1
Y Y7 1 0.1565 0.9931 0.9890 1
Y Y8 1 0.1860 0.2942 0.5807 1
Y Y9 1 0.2074 0.0366 0.2732 1
Y Y10 1 0.2936 0.7682 0.2599 1
Y Y11 1 0.3006 0.5591 0.0651 1
Y Y12 1 0.3031 0.7346 0.7996 1
Y Y13 1 0.3172 0.5369 0.4917 1
Y Y14 1 0.3473 0.3319 0.2737 1
Y Y15 1 0.3592 0.8984 0.4876 1
Y Y16 1 0.3774 0.2055 0.9948 1
Y Y17 1 0.3939 0.4069 0.7332 1
Y Y18 1 0.4092 0.0782 0.7484 1
Y Y19 1 0.4321 0.8646 0.0187 1
Y Y20 1 0.5171 0.0823 0.2961 1
Y Y21 1 0.5470 0.3735 0.4837 1
Y Y22 1 0.5683 0.5900 0.2217 1
Y Y23 1 0.5791 0.5887 0.9281 1
Y Y24 1 0.6429 0.3157 0.0893 1
Y Y25 1 0.6525 0.1033 0.5475 1
Y Y26 1 0.6548 0.5666 0.6366 1
Y Y27 1 0.6577 0.3121 0.8016 1
Y Y28 1 0.6905 0.0397 0.8657 1
Y Y29 1 0.7106 0.8607 0.3913 1
Y Y30 1 0.7697 0.8132 0.0287 1
Y Y31 1 0.7874 0.3095 0.3287 1
Y Y32 1 0.7877 0.8331 0.6734 1
Y Y33 1 0.8318 0.6065 0.3970 1
Y Y34 1 0.8427 0.5231 0.0846 1
Y Y35 1 0.8630 0.5413 0.8262 1
Y Y36 1 0.8757 0.3244 0.5862 1
Y Y37 1 0.8806 0.0698 0.1651 1
Y Y38 1 0.9508 0.0548 0.4694 1
Y Y39 1 0.9865 0.1768 0.8161 1
O O40 1 0.0016 0.1394 0.0022 1
O O41 1 0.0054 0.0924 0.2905 1
O O42 1 0.0295 0.3428 0.7125 1
O O43 1 0.0300 0.1547 0.5918 1
O O44 1 0.0303 0.6322 0.7709 1
O O45 1 0.0345 0.6108 0.4332 1
O O46 1 0.0615 0.9985 0.8276 1
O O47 1 0.1257 0.8529 0.3057 1
O O48 1 0.1707 0.9667 0.4772 1
O O49 1 0.1753 0.6400 0.1949 1
O O50 1 0.1790 0.8073 0.9126 1
O O51 1 0.2069 0.4012 0.1630 1
O O52 1 0.2134 0.4002 0.4116 1
O O53 1 0.2185 0.1413 0.1036 1
O O54 1 0.2220 0.3121 0.9157 1
O O55 1 0.2298 0.4744 0.6553 1
O O56 1 0.2498 0.1447 0.6838 1
O O57 1 0.2570 0.8991 0.1176 1
O O58 1 0.2828 0.5544 0.8789 1
O O59 1 0.2835 0.7277 0.4557 1
O O60 1 0.3171 0.8971 0.6750 1
O O61 1 0.3282 0.1574 0.3460 1
O O62 1 0.3537 0.0295 0.9230 1
O O63 1 0.3789 0.3283 0.5689 1
O O64 1 0.3856 0.9311 0.3013 1
O O65 1 0.4216 0.6978 0.1364 1
O O66 1 0.4436 0.4787 0.3448 1
O O67 1 0.4513 0.7404 0.8928 1
O O68 1 0.4554 0.2412 0.8194 1
O O69 1 0.4752 0.2232 0.1538 1
O O70 1 0.4762 0.5389 0.5847 1
O O71 1 0.4768 0.4719 0.0714 1
O O72 1 0.5416 0.9731 0.4651 1
O O73 1 0.5503 0.4779 0.7936 1
O O74 1 0.5969 0.0120 0.7209 1
O O75 1 0.6015 0.2246 0.3840 1
O O76 1 0.6121 0.9237 0.0086 1
O O77 1 0.6209 0.2706 0.6286 1
O O78 1 0.6384 0.1952 0.9584 1
O O79 1 0.6712 0.6985 0.3175 1
O O80 1 0.6791 0.6494 0.0666 1
O O81 1 0.6989 0.4452 0.2170 1
O O82 1 0.7108 0.0080 0.2575 1
O O83 1 0.7201 0.6652 0.7818 1
O O84 1 0.7202 0.4632 0.4845 1
O O85 1 0.7261 0.4447 0.9530 1
O O86 1 0.7454 0.7158 0.5440 1
O O87 1 0.7849 0.9615 0.5288 1
O O88 1 0.7901 0.4405 0.7043 1
O O89 1 0.8108 0.1802 0.7693 1
O O90 1 0.8160 0.8905 0.8515 1
O O91 1 0.8193 0.1905 0.4802 1
O O92 1 0.8200 0.2530 0.1600 1
O O93 1 0.8979 0.6775 0.9690 1
O O94 1 0.8999 0.8031 0.3618 1
O O95 1 0.9254 0.5891 0.2241 1
O O96 1 0.9334 0.8963 0.0892 1
O O97 1 0.9336 0.3935 0.3997 1
O O98 1 0.9860 0.4333 0.9661 1
O O99 1 0.9861 0.8582 0.6405 1
] | 3.021 | 0.226 | 0.5499 | 0.1705 |
MP | Li10Zn7(PS4)8 | data_[Li10Zn7P8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.2051]
_cell_length_b [11.6218]
_cell_length_c [11.6315]
_cell_angle_alpha [90.0199]
_cell_angle_beta [90.0389]
_cell_angle_gamma [90.0275]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li10Zn7(PS4)8]
_chemical_formula_sum '[Li10 Zn7 P8 S32]'
_cell_volume [1244.3278]
_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 0.0022 0.7508 0.7517 1
Li Li1 1 0.0034 0.7486 0.2490 1
Li Li2 1 0.0056 1.0000 0.9972 1
Li Li3 1 0.0060 0.2527 0.2482 1
Li Li4 1 0.4946 0.0004 0.9967 1
Li Li5 1 0.4962 0.5004 0.9998 1
Li Li6 1 0.4992 0.0001 0.5031 1
Li Li7 1 0.4995 0.4997 0.5004 1
Li Li8 1 0.7516 0.9989 0.2449 1
Li Li9 1 0.9992 0.2477 0.7513 1
Zn Zn10 1 0.0010 0.5006 0.5000 1
Zn Zn11 1 0.0074 0.9990 0.5027 1
Zn Zn12 1 0.4939 0.7479 0.2476 1
Zn Zn13 1 0.4948 0.2509 0.2506 1
Zn Zn14 1 0.4987 0.2496 0.7515 1
Zn Zn15 1 0.4989 0.7520 0.7509 1
Zn Zn16 1 0.9989 0.4992 0.0002 1
P P17 1 0.2494 0.5001 0.2503 1
P P18 1 0.2496 0.0037 0.2516 1
P P19 1 0.2498 0.4999 0.7498 1
P P20 1 0.2504 0.9960 0.7487 1
P P21 1 0.7469 0.7495 0.0049 1
P P22 1 0.7475 0.2500 0.4989 1
P P23 1 0.7526 0.2503 0.9963 1
P P24 1 0.7529 0.7508 0.5000 1
S S25 1 0.1334 0.1046 0.1442 1
S S26 1 0.1345 0.6042 0.6387 1
S S27 1 0.1346 0.3960 0.8609 1
S S28 1 0.1356 0.3962 0.3621 1
S S29 1 0.1358 0.8958 0.3615 1
S S30 1 0.1360 0.6038 0.1384 1
S S31 1 0.1376 0.8939 0.8567 1
S S32 1 0.1387 0.1045 0.6378 1
S S33 1 0.3632 0.3888 0.1459 1
S S34 1 0.3634 0.6112 0.3554 1
S S35 1 0.3643 0.1101 0.8521 1
S S36 1 0.3648 0.3886 0.6458 1
S S37 1 0.3649 0.6115 0.8532 1
S S38 1 0.3666 0.8919 0.1474 1
S S39 1 0.3700 0.8889 0.6427 1
S S40 1 0.3717 0.1094 0.3576 1
S S41 1 0.6283 0.3549 0.8922 1
S S42 1 0.6293 0.1470 0.1101 1
S S43 1 0.6299 0.6429 0.1123 1
S S44 1 0.6301 0.8538 0.3884 1
S S45 1 0.6342 0.8538 0.8920 1
S S46 1 0.6345 0.6482 0.6092 1
S S47 1 0.6351 0.1461 0.6104 1
S S48 1 0.6355 0.3544 0.3870 1
S S49 1 0.8633 0.3613 0.1044 1
S S50 1 0.8636 0.1407 0.8956 1
S S51 1 0.8646 0.6407 0.8998 1
S S52 1 0.8650 0.8626 0.6042 1
S S53 1 0.8657 0.6398 0.3950 1
S S54 1 0.8666 0.3591 0.6016 1
S S55 1 0.8687 0.8580 0.1060 1
S S56 1 0.8703 0.1387 0.3953 1
] | 2.668 | 0.005 | 0.5206 | 0.0088 |
MP | SrCa7Mn8O24 | data_[Sr4Ca28Mn32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.7208]
_cell_length_b [10.8509]
_cell_length_c [15.2034]
_cell_angle_alpha [89.9914]
_cell_angle_beta [89.9897]
_cell_angle_gamma [89.9948]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrCa7Mn8O24]
_chemical_formula_sum '[Sr4 Ca28 Mn32 O96]'
_cell_volume [1768.6208]
_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 2 0.0035 0.4820 0.6255 1
Sr Sr1 2 0.2473 0.7334 0.6252 1
Ca Ca2 2 0.0033 0.9792 0.6250 1
Ca Ca3 2 0.0043 0.9776 0.1250 1
Ca Ca4 2 0.0044 0.4771 0.1246 1
Ca Ca5 2 0.2454 0.7273 0.1249 1
Ca Ca6 2 0.2455 0.2273 0.1249 1
Ca Ca7 2 0.2459 0.2276 0.6251 1
Ca Ca8 2 0.2542 0.7726 0.8753 1
Ca Ca9 2 0.2544 0.2726 0.8751 1
Ca Ca10 2 0.2548 0.7733 0.3747 1
Ca Ca11 2 0.2554 0.2719 0.3749 1
Ca Ca12 2 0.4943 0.5232 0.3747 1
Ca Ca13 2 0.4950 0.0221 0.3750 1
Ca Ca14 2 0.4954 0.0226 0.8750 1
Ca Ca15 2 0.4955 0.5228 0.8752 1
Mn Mn16 2 0.0001 0.2489 0.7508 1
Mn Mn17 2 0.0002 0.2498 0.9998 1
Mn Mn18 2 0.0008 0.2474 0.5012 1
Mn Mn19 2 0.0009 0.2482 0.2482 1
Mn Mn20 2 0.2496 0.0016 0.7509 1
Mn Mn21 2 0.2498 0.0015 0.4993 1
Mn Mn22 2 0.2501 0.4999 0.0001 1
Mn Mn23 2 0.2501 0.0001 0.0002 1
Mn Mn24 2 0.2503 0.0000 0.2497 1
Mn Mn25 2 0.2514 0.4992 0.7514 1
Mn Mn26 2 0.2517 0.5002 0.2492 1
Mn Mn27 2 0.2531 0.4995 0.4994 1
Mn Mn28 2 0.4982 0.2501 0.2492 1
Mn Mn29 2 0.4983 0.2499 0.5007 1
Mn Mn30 2 0.4999 0.7501 0.2498 1
Mn Mn31 2 0.5000 0.2500 0.9999 1
O O32 2 0.0373 0.2405 0.3747 1
O O33 2 0.0385 0.7404 0.8762 1
O O34 2 0.0390 0.7483 0.3738 1
O O35 2 0.0394 0.2395 0.8753 1
O O36 2 0.1030 0.1038 0.0205 1
O O37 2 0.1031 0.6039 0.0203 1
O O38 2 0.1034 0.1042 0.7298 1
O O39 2 0.1041 0.1038 0.2293 1
O O40 2 0.1044 0.1041 0.5205 1
O O41 2 0.1048 0.6056 0.2281 1
O O42 2 0.1066 0.6071 0.7368 1
O O43 2 0.1084 0.6088 0.5149 1
O O44 2 0.1416 0.8597 0.7343 1
O O45 2 0.1419 0.8603 0.5162 1
O O46 2 0.1467 0.3545 0.2301 1
O O47 2 0.1470 0.8540 0.0204 1
O O48 2 0.1471 0.3539 0.0205 1
O O49 2 0.1472 0.8544 0.2292 1
O O50 2 0.1482 0.3520 0.5174 1
O O51 2 0.1486 0.3515 0.7321 1
O O52 2 0.2110 0.9906 0.8757 1
O O53 2 0.2111 0.4892 0.8758 1
O O54 2 0.2115 0.9908 0.3744 1
O O55 2 0.2209 0.4889 0.3743 1
O O56 2 0.2888 0.0087 0.6251 1
O O57 2 0.2888 0.5022 0.6252 1
O O58 2 0.2895 0.0101 0.1249 1
O O59 2 0.2897 0.5099 0.1248 1
O O60 2 0.3522 0.1456 0.2696 1
O O61 2 0.3524 0.1456 0.4803 1
O O62 2 0.3530 0.6461 0.9797 1
O O63 2 0.3531 0.1461 0.9796 1
O O64 2 0.3532 0.1460 0.7705 1
O O65 2 0.3535 0.6466 0.2700 1
O O66 2 0.3557 0.6445 0.7721 1
O O67 2 0.3563 0.6450 0.4783 1
O O68 2 0.3962 0.8952 0.4803 1
O O69 2 0.3962 0.8953 0.7698 1
O O70 2 0.3970 0.8960 0.2704 1
O O71 2 0.3970 0.8960 0.9796 1
O O72 2 0.3971 0.3960 0.9796 1
O O73 2 0.3974 0.3961 0.2693 1
O O74 2 0.3977 0.3958 0.7709 1
O O75 2 0.3981 0.3959 0.4802 1
O O76 2 0.4602 0.2598 0.1247 1
O O77 2 0.4604 0.2595 0.6253 1
O O78 2 0.4606 0.7602 0.1250 1
O O79 2 0.4709 0.7606 0.6250 1
] | 0.318 | 0.054 | 0.1508 | 0.0577 |
MP | Y2WO6 | data_[Y8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.7264]
_cell_length_b [5.4126]
_cell_length_c [11.5107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3988]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Y2WO6]
_chemical_formula_sum '[Y8 W4 O24]'
_cell_volume [466.2625]
_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
[
Y Y0 4 0.2052 0.1864 0.5777 1
Y Y1 2 0.0000 0.2611 0.2500 1
Y Y2 2 0.5000 0.3162 0.2500 1
W W3 4 0.2767 0.2545 0.8854 1
O O4 4 0.0605 0.0429 0.8950 1
O O5 4 0.1515 0.4701 0.4307 1
O O6 4 0.2102 0.4576 0.7281 1
O O7 4 0.2910 0.0187 0.2724 1
O O8 4 0.3644 0.1504 0.0475 1
O O9 4 0.4909 0.3625 0.6138 1
] | 3.18 | 0.0 | 0.5621 | 0.0 |
MP | Li2Bi2(SO4)3 | data_[Li8Bi8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.6952]
_cell_length_b [9.9789]
_cell_length_c [8.9992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4246]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Bi2(SO4)3]
_chemical_formula_sum '[Li8 Bi8 S12 O48]'
_cell_volume [1149.4216]
_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 0.2282 0.1214 0.5561 1
Bi Bi1 8 0.0858 0.2396 0.9425 1
S S2 8 0.1619 0.3989 0.6770 1
S S3 4 0.0000 0.0857 0.2500 1
O O4 8 0.0449 0.1688 0.1676 1
O O5 8 0.0461 0.3919 0.5795 1
O O6 8 0.0868 0.0012 0.8844 1
O O7 8 0.1976 0.3375 0.8530 1
O O8 8 0.1995 0.4612 0.2042 1
O O9 8 0.2072 0.3207 0.5878 1
] | 1.864 | 0.107 | 0.4397 | 0.0978 |
MP | GaCuTeSe | data_[Ga4Cu4Te4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I2_12_12_1]
_cell_length_a [5.8849]
_cell_length_b [5.8989]
_cell_length_c [11.6618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [24]
_chemical_formula_structural [GaCuTeSe]
_chemical_formula_sum '[Ga4 Cu4 Te4 Se4]'
_cell_volume [404.8332]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.2500 0.1163 1
Cu Cu1 4 0.0000 0.2500 0.6158 1
Te Te2 4 0.2365 0.5000 0.7500 1
Se Se3 4 0.2500 0.0059 0.5000 1
] | 0.024 | 0.021 | 0.0212 | 0.0275 |
MP | LiCo2(PO4)2 | data_[Li2Co4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.7617]
_cell_length_b [7.7804]
_cell_length_c [6.8706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiCo2(PO4)2]
_chemical_formula_sum '[Li2 Co4 P4 O16]'
_cell_volume [361.4555]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.4975 0.0000 1
Co Co1 2 0.0000 0.0027 0.0000 1
Co Co2 2 0.0000 0.5006 0.5000 1
P P3 4 0.2497 0.2495 0.7511 1
O O4 4 0.0537 0.1493 0.7944 1
O O5 4 0.0710 0.6256 0.2531 1
O O6 4 0.2256 0.8728 0.0663 1
O O7 4 0.2264 0.3523 0.5639 1
] | 0.519 | 0.025 | 0.2101 | 0.0315 |
MP | CsMo3Br3Cl4 | data_[Cs4Mo12Br12Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [10.3127]
_cell_length_b [10.3127]
_cell_length_c [15.8103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [CsMo3Br3Cl4]
_chemical_formula_sum '[Cs4 Mo12 Br12 Cl16]'
_cell_volume [1456.1796]
_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 2 0.0000 0.0000 0.0179 1
Cs Cs1 2 0.3333 0.6667 0.2439 1
Mo Mo2 6 0.1824 0.5232 0.6819 1
Mo Mo3 6 0.1888 0.6724 0.8174 1
Br Br4 6 0.0251 0.6960 0.4061 1
Br Br5 6 0.0396 0.3602 0.0926 1
Cl Cl6 6 0.0496 0.3930 0.8152 1
Cl Cl7 6 0.0621 0.6816 0.6840 1
Cl Cl8 2 0.3333 0.6667 0.5571 1
Cl Cl9 2 0.3333 0.6667 0.9417 1
] | 2.547 | 0.0 | 0.5099 | 0.0 |
MP | GeTe | data_[Ge4Te4]
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
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0086]
_cell_length_b [6.0086]
_cell_length_c [6.0086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [GeTe]
_chemical_formula_sum '[Ge4 Te4]'
_cell_volume [216.9275]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.0000 0.5000 1
] | 0.407 | 0.02 | 0.1787 | 0.0264 |
MP | CoSO8 | data_[Co4S4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7510]
_cell_length_b [13.1241]
_cell_length_c [9.4004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.5783]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoSO8]
_chemical_formula_sum '[Co4 S4 O32]'
_cell_volume [562.3022]
_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
[
Co Co0 4 0.1642 0.1070 0.7262 1
S S1 4 0.3745 0.6079 0.1809 1
O O2 4 0.0192 0.0874 0.8522 1
O O3 4 0.0520 0.2269 0.7340 1
O O4 4 0.2325 0.5743 0.9870 1
O O5 4 0.2442 0.5418 0.2513 1
O O6 4 0.2812 0.1313 0.5982 1
O O7 4 0.2942 0.7127 0.1872 1
O O8 4 0.3115 0.0895 0.2186 1
O O9 4 0.4835 0.6251 0.5840 1
] | 0.05 | 0.485 | 0.0377 | 0.2899 |
MP | V2Zn3(Si2O7)2 | data_[V8Zn12Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.4968]
_cell_length_b [7.7635]
_cell_length_c [9.8602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1246]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [V2Zn3(Si2O7)2]
_chemical_formula_sum '[V8 Zn12 Si16 O56]'
_cell_volume [1069.4748]
_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 0.0000 0.0000 1
V V1 4 0.0000 0.1993 0.7500 1
Zn Zn2 8 0.1728 0.1085 0.4046 1
Zn Zn3 4 0.0000 0.3947 0.2500 1
Si Si4 8 0.1212 0.3551 0.1007 1
Si Si5 8 0.1826 0.7097 0.2094 1
O O6 8 0.0525 0.4082 0.9130 1
O O7 8 0.0675 0.2252 0.1659 1
O O8 8 0.0826 0.0376 0.9179 1
O O9 8 0.0969 0.1603 0.6755 1
O O10 8 0.1547 0.4865 0.7329 1
O O11 8 0.2042 0.3032 0.5657 1
O O12 8 0.2202 0.2731 0.1261 1
] | 1.793 | 0.09 | 0.4313 | 0.0857 |
MP | NaMnPCO7 | data_[Na4Mn4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
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/c]
_cell_length_a [10.3008]
_cell_length_b [6.2436]
_cell_length_c [10.4386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4522]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaMnPCO7]
_chemical_formula_sum '[Na4 Mn4 P4 C4 O28]'
_cell_volume [590.2683]
_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 0.2409 0.0299 0.9939 1
Mn Mn1 4 0.3417 0.7476 0.8122 1
P P2 4 0.4329 0.2498 0.3256 1
C C3 4 0.0768 0.7408 0.1531 1
O O4 4 0.0574 0.2366 0.4292 1
O O5 4 0.1413 0.7401 0.2972 1
O O6 4 0.1786 0.7488 0.1089 1
O O7 4 0.3281 0.0576 0.2997 1
O O8 4 0.3327 0.0566 0.8131 1
O O9 4 0.4258 0.7488 0.0269 1
O O10 4 0.4756 0.2492 0.7012 1
] | 1.084 | 0.012 | 0.3297 | 0.0176 |
MP | InBi2Se4Br | data_[In4Bi8Se16Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.2588]
_cell_length_b [4.1721]
_cell_length_c [12.3493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0529]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [InBi2Se4Br]
_chemical_formula_sum '[In4 Bi8 Se16 Br4]'
_cell_volume [957.4788]
_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 4 0.1629 0.0000 0.4372 1
Bi Bi1 4 0.0495 0.5000 0.7711 1
Bi Bi2 4 0.2027 0.0000 0.0969 1
Se Se3 4 0.0391 0.0000 0.2217 1
Se Se4 4 0.0965 0.5000 0.0228 1
Se Se5 4 0.1781 0.0000 0.8564 1
Se Se6 4 0.2147 0.5000 0.3482 1
Br Br7 4 0.1021 0.5000 0.5298 1
] | 1.294 | 0.018 | 0.3638 | 0.0243 |
MP | AlWN3 | data_[Al4W4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5364]
_cell_length_b [6.0413]
_cell_length_c [10.2738]
_cell_angle_alpha [82.5276]
_cell_angle_beta [82.0738]
_cell_angle_gamma [87.7787]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlWN3]
_chemical_formula_sum '[Al4 W4 N12]'
_cell_volume [337.3771]
_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
[
Al Al0 2 0.1550 0.2416 0.5836 1
Al Al1 2 0.3608 0.5805 0.3194 1
W W2 2 0.0046 0.9142 0.1308 1
W W3 2 0.2979 0.7267 0.6129 1
N N4 2 0.1601 0.9697 0.7028 1
N N5 2 0.1633 0.1395 0.0122 1
N N6 2 0.1676 0.7153 0.4567 1
N N7 2 0.2186 0.6983 0.1784 1
N N8 2 0.2887 0.4273 0.6930 1
N N9 2 0.3631 0.2682 0.4208 1
] | 1.597 | 0.321 | 0.4067 | 0.2189 |
MP | Ba2CaI6 | data_[Ba2Ca1I6]
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 [P-31m]
_cell_length_a [8.5088]
_cell_length_b [8.5088]
_cell_length_c [7.1967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Ba2CaI6]
_chemical_formula_sum '[Ba2 Ca1 I6]'
_cell_volume [451.2314]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.5000 1
Ca Ca1 1 0.0000 0.0000 0.0000 1
I I2 6 0.0000 0.3194 0.2340 1
] | 3.476 | 0.062 | 0.5835 | 0.0643 |
MP | H4NClO5 | data_[H32N8Cl8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [16.1240]
_cell_length_b [7.2323]
_cell_length_c [7.6469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H4NClO5]
_chemical_formula_sum '[H32 N8 Cl8 O40]'
_cell_volume [891.7318]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0053 0.8033 0.3741 1
H H1 4 0.0185 0.2482 0.0865 1
H H2 4 0.0573 0.9061 0.5402 1
H H3 4 0.0627 0.5339 0.4615 1
H H4 4 0.1769 0.4155 0.8294 1
H H5 4 0.1989 0.0417 0.8923 1
H H6 4 0.2292 0.7082 0.4294 1
H H7 4 0.2397 0.1561 0.7213 1
N N8 4 0.0286 0.7852 0.4997 1
N N9 4 0.2216 0.1687 0.8508 1
Cl Cl10 4 0.0646 0.7455 0.9999 1
Cl Cl11 4 0.1828 0.1497 0.3526 1
O O12 4 0.0014 0.1985 0.6212 1
O O13 4 0.0344 0.5900 0.8933 1
O O14 4 0.0845 0.9004 0.8842 1
O O15 4 0.0916 0.6486 0.4994 1
O O16 4 0.1054 0.1322 0.2568 1
O O17 4 0.1376 0.6886 0.0969 1
O O18 4 0.1546 0.2938 0.8673 1
O O19 4 0.1840 0.0135 0.4965 1
O O20 4 0.1909 0.3346 0.4260 1
O O21 4 0.2471 0.6101 0.7356 1
] | 5.497 | 0.351 | 0.6969 | 0.2329 |
MP | Mn9Al2Si8(HO4)8 | data_[Mn9Al2Si8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
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 [7.7384]
_cell_length_b [8.4443]
_cell_length_c [10.5013]
_cell_angle_alpha [103.9028]
_cell_angle_beta [104.5087]
_cell_angle_gamma [94.0480]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn9Al2Si8(HO4)8]
_chemical_formula_sum '[Mn9 Al2 Si8 H8 O32]'
_cell_volume [638.5867]
_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
[
Mn Mn0 2 0.0513 0.5690 0.7726 1
Mn Mn1 2 0.0800 0.8372 0.2985 1
Mn Mn2 2 0.3608 0.6095 0.4301 1
Mn Mn3 2 0.3771 0.8361 0.9427 1
Mn Mn4 1 0.5000 0.0000 0.5000 1
Al Al5 2 0.2323 0.2202 0.3684 1
Si Si6 2 0.1859 0.8848 0.6420 1
Si Si7 2 0.1997 0.1902 0.0488 1
Si Si8 2 0.2937 0.5687 0.1032 1
Si Si9 2 0.3211 0.2555 0.7005 1
H H10 2 0.0005 0.9853 0.8754 1
H H11 2 0.1103 0.4236 0.5097 1
H H12 2 0.3626 0.0137 0.2303 1
H H13 2 0.4811 0.6723 0.6937 1
O O14 2 0.0286 0.0948 0.3841 1
O O15 2 0.0379 0.1079 0.9040 1
O O16 2 0.1141 0.2100 0.1790 1
O O17 2 0.1369 0.3368 0.6954 1
O O18 2 0.1442 0.4229 0.4257 1
O O19 2 0.1866 0.6054 0.2220 1
O O20 2 0.2253 0.6528 0.9792 1
O O21 2 0.2434 0.7568 0.7359 1
O O22 2 0.2521 0.8338 0.5014 1
O O23 2 0.2762 0.3689 0.0374 1
O O24 2 0.3004 0.0714 0.7290 1
O O25 2 0.3226 0.0183 0.3126 1
O O26 2 0.3620 0.0749 0.0591 1
O O27 2 0.3796 0.2326 0.5564 1
O O28 2 0.4442 0.3629 0.3680 1
O O29 2 0.4904 0.3670 0.8242 1
] | 2.809 | 0.002 | 0.5327 | 0.0042 |
MP | Rb2MnF4 | data_[Rb4Mn2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3220]
_cell_length_b [4.3220]
_cell_length_c [14.0843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2MnF4]
_chemical_formula_sum '[Rb4 Mn2 F8]'
_cell_volume [263.0840]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.3527 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0000 0.0000 0.1531 1
F F3 4 0.0000 0.5000 0.0000 1
] | 3.02 | 0.0 | 0.5498 | 0.0 |
MP | MnCr2O4 | data_[Mn8Cr16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.5912]
_cell_length_b [8.5912]
_cell_length_c [8.5912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [MnCr2O4]
_chemical_formula_sum '[Mn8 Cr16 O32]'
_cell_volume [634.0953]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.0000 0.0000 0.0000 1
Cr Cr1 16 0.1250 0.1250 0.6250 1
O O2 32 0.1110 0.1110 0.3890 1
] | 2.203 | 0.0 | 0.4767 | 0.0 |
MP | LiSnPCO7 | data_[Li2Sn2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0962]
_cell_length_b [6.5811]
_cell_length_c [8.5134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiSnPCO7]
_chemical_formula_sum '[Li2 Sn2 P2 C2 O14]'
_cell_volume [284.5251]
_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 0.2426 0.2500 0.0926 1
Sn Sn1 2 0.1983 0.7500 0.3232 1
P P2 2 0.2803 0.2500 0.4195 1
C C3 2 0.3014 0.7500 0.0350 1
O O4 4 0.2040 0.0672 0.3099 1
O O5 2 0.0518 0.7500 0.0769 1
O O6 2 0.1451 0.2500 0.5748 1
O O7 2 0.3633 0.7500 0.8967 1
O O8 2 0.4192 0.7500 0.5338 1
O O9 2 0.4787 0.7500 0.1585 1
] | 3.367 | 0.046 | 0.5758 | 0.0509 |
MP | AcAlO3 | data_[Ac1Al1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8857]
_cell_length_b [3.8857]
_cell_length_c [3.8857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [AcAlO3]
_chemical_formula_sum '[Ac1 Al1 O3]'
_cell_volume [58.6711]
_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
[
Ac Ac0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 4.102 | 0.0 | 0.6239 | 0.0 |
MP | EuY2O4 | data_[Eu4Y8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1660]
_cell_length_b [3.4219]
_cell_length_c [11.9978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [EuY2O4]
_chemical_formula_sum '[Eu4 Y8 O16]'
_cell_volume [417.3642]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.2456 0.2500 0.8491 1
Y Y1 4 0.0763 0.2500 0.6105 1
Y Y2 4 0.0795 0.2500 0.1072 1
O O3 4 0.0219 0.7500 0.2150 1
O O4 4 0.0809 0.2500 0.4208 1
O O5 4 0.1251 0.7500 0.9742 1
O O6 4 0.2107 0.7500 0.6753 1
] | 0.384 | 0.033 | 0.1718 | 0.0392 |
MP | Te6MoW2 | data_[Te6Mo1W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.5542]
_cell_length_b [3.5542]
_cell_length_c [32.5838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te6MoW2]
_chemical_formula_sum '[Te6 Mo1 W2]'
_cell_volume [356.4698]
_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
[
Te Te0 1 0.0000 0.0000 0.2912 1
Te Te1 1 0.0000 0.0000 0.4027 1
Te Te2 1 0.3333 0.6667 0.0600 1
Te Te3 1 0.3333 0.6667 0.1713 1
Te Te4 1 0.3333 0.6667 0.5226 1
Te Te5 1 0.3333 0.6667 0.6340 1
Mo Mo6 1 0.0000 0.0000 0.1156 1
W W7 1 0.0000 0.0000 0.5783 1
W W8 1 0.3333 0.6667 0.3470 1
] | 0.624 | 0.017 | 0.2366 | 0.0232 |
MP | P2PdPbO7 | data_[P8Pd4Pb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6692]
_cell_length_b [6.1343]
_cell_length_c [7.4856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [P2PdPbO7]
_chemical_formula_sum '[P8 Pd4 Pb4 O28]'
_cell_volume [627.6787]
_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 0.0877 0.7500 0.3223 1
P P1 4 0.1218 0.2500 0.7160 1
Pd Pd2 4 0.0000 0.0000 0.0000 1
Pb Pb3 4 0.2428 0.2500 0.2595 1
O O4 8 0.0948 0.5373 0.2088 1
O O5 8 0.1193 0.0400 0.8340 1
O O6 4 0.0231 0.2500 0.5963 1
O O7 4 0.1601 0.7500 0.4722 1
O O8 4 0.2084 0.2500 0.5919 1
] | 0.329 | 0.0 | 0.1544 | 0.0 |
MP | SO3 | data_[S4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4812]
_cell_length_b [4.1794]
_cell_length_c [9.7465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SO3]
_chemical_formula_sum '[S4 O12]'
_cell_volume [247.9766]
_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
[
S S0 4 0.1707 0.0247 0.2923 1
O O1 4 0.0038 0.2258 0.6737 1
O O2 4 0.2699 0.1811 0.4281 1
O O3 4 0.2820 0.6315 0.7090 1
] | 5.161 | 0.0 | 0.6811 | 0.0 |
MP | Cs2Ti(AgS2)2 | data_[Cs4Ti2Ag4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/mcm]
_cell_length_a [6.1097]
_cell_length_b [6.1097]
_cell_length_c [14.0048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [132]
_chemical_formula_structural [Cs2Ti(AgS2)2]
_chemical_formula_sum '[Cs4 Ti2 Ag4 S8]'
_cell_volume [522.7814]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2354 0.2354 0.0000 1
Ti Ti1 2 0.5000 0.5000 0.2500 1
Ag Ag2 4 0.0000 0.5000 0.2500 1
S S3 8 0.2865 0.2865 0.3489 1
] | 1.605 | 0.0 | 0.4077 | 0.0 |
MP | Ca3Al3N5 | data_[Ca6Al6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6759]
_cell_length_b [6.9525]
_cell_length_c [8.3438]
_cell_angle_alpha [108.2286]
_cell_angle_beta [104.5395]
_cell_angle_gamma [95.8506]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca3Al3N5]
_chemical_formula_sum '[Ca6 Al6 N10]'
_cell_volume [296.8333]
_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 0.1894 0.5762 0.3937 1
Ca Ca1 2 0.3343 0.1377 0.1166 1
Ca Ca2 2 0.3377 0.3590 0.7989 1
Al Al3 2 0.0938 0.6859 0.0306 1
Al Al4 2 0.1263 0.8765 0.7105 1
Al Al5 2 0.2933 0.0468 0.4293 1
N N6 2 0.0348 0.8965 0.2147 1
N N7 2 0.1619 0.2909 0.4838 1
N N8 2 0.2374 0.4778 0.1028 1
N N9 2 0.2550 0.7763 0.8910 1
N N10 2 0.3878 0.9359 0.6138 1
] | 2.557 | 0.0 | 0.5108 | 0.0 |
MP | NbBi3O7 | data_[Nb1Bi3O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.8486]
_cell_length_b [3.8485]
_cell_length_c [12.8554]
_cell_angle_alpha [82.0990]
_cell_angle_beta [81.7928]
_cell_angle_gamma [62.3029]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbBi3O7]
_chemical_formula_sum '[Nb1 Bi3 O7]'
_cell_volume [166.3131]
_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
[
Nb Nb0 1 0.5347 0.4485 0.4944 1
Bi Bi1 1 0.1902 0.2819 0.2629 1
Bi Bi2 1 0.7010 0.7980 0.7260 1
Bi Bi3 1 0.9491 0.0253 0.0027 1
O O4 1 0.1147 0.2394 0.4547 1
O O5 1 0.2847 0.3582 0.0165 1
O O6 1 0.3742 0.4894 0.6491 1
O O7 1 0.4957 0.6036 0.3408 1
O O8 1 0.7415 0.8684 0.5346 1
O O9 1 0.8768 0.9765 0.1852 1
O O10 1 0.9890 0.1143 0.8106 1
] | 1.646 | 0.125 | 0.413 | 0.11 |
MP | Ti3Cr3(SbO8)2 | data_[Ti3Cr3Sb2O16]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9590]
_cell_length_b [5.9881]
_cell_length_c [9.3342]
_cell_angle_alpha [89.7692]
_cell_angle_beta [89.9332]
_cell_angle_gamma [60.1892]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti3Cr3(SbO8)2]
_chemical_formula_sum '[Ti3 Cr3 Sb2 O16]'
_cell_volume [288.9998]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.1699 0.6650 0.2124 1
Ti Ti1 1 0.6651 0.1681 0.2116 1
Ti Ti2 1 0.8412 0.8248 0.7000 1
Cr Cr3 1 0.1721 0.1712 0.2095 1
Cr Cr4 1 0.3393 0.8393 0.7207 1
Cr Cr5 1 0.8293 0.3406 0.7104 1
Sb Sb6 1 0.3325 0.3259 0.4902 1
Sb Sb7 1 0.6660 0.6627 0.9890 1
O O8 1 0.0081 0.9943 0.8017 1
O O9 1 0.0455 0.4805 0.3403 1
O O10 1 0.1677 0.1644 0.6010 1
O O11 1 0.1702 0.6559 0.6030 1
O O12 1 0.3393 0.8249 0.1027 1
O O13 1 0.3410 0.3422 0.1038 1
O O14 1 0.4792 0.4755 0.3414 1
O O15 1 0.4832 0.0438 0.3393 1
O O16 1 0.5157 0.5276 0.8387 1
O O17 1 0.5172 0.9571 0.8392 1
O O18 1 0.6546 0.6807 0.6064 1
O O19 1 0.6604 0.1626 0.6032 1
O O20 1 0.8258 0.8264 0.1062 1
O O21 1 0.8264 0.3371 0.1014 1
O O22 1 0.9520 0.5328 0.8388 1
O O23 1 0.9986 0.9964 0.3047 1
] | 0.736 | 0.102 | 0.2623 | 0.0943 |
MP | Rb2SmBr5 | data_[Rb8Sm4Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.1566]
_cell_length_b [9.3122]
_cell_length_c [8.8113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2SmBr5]
_chemical_formula_sum '[Rb8 Sm4 Br20]'
_cell_volume [1161.5857]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1725 0.0044 0.9458 1
Sm Sm1 4 0.0040 0.2500 0.4264 1
Br Br2 8 0.0720 0.5429 0.3401 1
Br Br3 4 0.0112 0.2500 0.0922 1
Br Br4 4 0.1716 0.2500 0.6172 1
Br Br5 4 0.1956 0.7500 0.6557 1
] | 4.033 | 0.0 | 0.6198 | 0.0 |
MP | Y2Si4CN6 | data_[Y8Si16C4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9607]
_cell_length_b [9.9996]
_cell_length_c [11.9565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y2Si4CN6]
_chemical_formula_sum '[Y8 Si16 C4 N24]'
_cell_volume [619.5047]
_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
[
Y Y0 4 0.3292 0.0674 0.5943 1
Y Y1 4 0.3442 0.0871 0.0819 1
Si Si2 4 0.0040 0.5201 0.2499 1
Si Si3 4 0.1639 0.7125 0.9205 1
Si Si4 4 0.2006 0.7061 0.6761 1
Si Si5 4 0.3225 0.2273 0.8411 1
C C6 4 0.0233 0.7081 0.2529 1
N N7 4 0.0383 0.7146 0.5095 1
N N8 4 0.0602 0.5448 0.8989 1
N N9 4 0.2416 0.5365 0.7220 1
N N10 4 0.2975 0.0538 0.8630 1
N N11 4 0.4816 0.2374 0.2548 1
N N12 4 0.4961 0.2110 0.4989 1
] | 3.088 | 0.0 | 0.5551 | 0.0 |
MP | PNF2 | data_[P4N4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.0060]
_cell_length_b [5.5870]
_cell_length_c [4.9891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [PNF2]
_chemical_formula_sum '[P4 N4 F8]'
_cell_volume [251.0343]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0000 0.1332 0.0047 1
N N1 4 0.0000 0.0881 0.6954 1
F F2 8 0.1317 0.3064 0.0695 1
] | 5.617 | 0.0 | 0.7024 | 0.0 |
MP | Rb2ZrO3 | data_[Rb8Zr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.7836]
_cell_length_b [13.0413]
_cell_length_c [5.9571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Rb2ZrO3]
_chemical_formula_sum '[Rb8 Zr4 O12]'
_cell_volume [520.6951]
_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 0.0054 0.2427 0.9781 1
Rb Rb1 4 0.4729 0.0883 0.9828 1
Zr Zr2 4 0.4618 0.4498 0.9628 1
O O3 4 0.1578 0.9766 0.7194 1
O O4 4 0.2746 0.4663 0.2274 1
O O5 4 0.4287 0.2999 0.9317 1
] | 3.128 | 0.027 | 0.5582 | 0.0335 |
MP | La5C2I9 | data_[La10C4I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1546]
_cell_length_b [10.2748]
_cell_length_c [14.6289]
_cell_angle_alpha [79.4514]
_cell_angle_beta [80.7937]
_cell_angle_gamma [85.2926]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La5C2I9]
_chemical_formula_sum '[La10 C4 I18]'
_cell_volume [1187.7058]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0494 0.9640 0.8245 1
La La1 2 0.1590 0.5308 0.3013 1
La La2 2 0.1761 0.1465 0.3600 1
La La3 2 0.2218 0.6366 0.7368 1
La La4 2 0.2356 0.3394 0.0813 1
C C5 2 0.0408 0.2244 0.2172 1
C C6 2 0.0926 0.3455 0.2420 1
I I7 2 0.0921 0.6506 0.5275 1
I I8 2 0.1170 0.6572 0.0017 1
I I9 2 0.1936 0.3203 0.7256 1
I I10 2 0.1979 0.9931 0.5884 1
I I11 2 0.2478 0.0593 0.9989 1
I I12 2 0.2494 0.8626 0.2734 1
I I13 2 0.4234 0.3502 0.4229 1
I I14 2 0.4592 0.8455 0.8007 1
I I15 2 0.4934 0.5519 0.1354 1
] | 1.474 | 0.012 | 0.39 | 0.0176 |
MP | Co2Ge5N8 | data_[Co16Ge40N64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.4214]
_cell_length_b [14.0795]
_cell_length_c [11.2048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Co2Ge5N8]
_chemical_formula_sum '[Co16 Ge40 N64]'
_cell_volume [1644.0649]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 8 0.1205 0.5298 0.8147 1
Co Co1 8 0.1354 0.5135 0.5509 1
Ge Ge2 8 0.0008 0.6695 0.2425 1
Ge Ge3 8 0.0220 0.2042 0.9828 1
Ge Ge4 8 0.1330 0.0304 0.7982 1
Ge Ge5 8 0.2450 0.6659 0.3928 1
Ge Ge6 8 0.2467 0.7146 0.6551 1
N N7 8 0.0230 0.5427 0.2094 1
N N8 8 0.0458 0.0764 0.9377 1
N N9 8 0.0770 0.7086 0.3812 1
N N10 8 0.0818 0.7410 0.1291 1
N N11 8 0.1658 0.2229 0.5130 1
N N12 8 0.1713 0.2025 0.2563 1
N N13 8 0.2369 0.5867 0.6987 1
N N14 8 0.2450 0.5339 0.4102 1
] | 0.002 | 0.28 | 0.0029 | 0.1988 |
MP | Li3Fe2(SiO4)2 | data_[Li6Fe4Si4O16]
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 [Pc]
_cell_length_a [5.0681]
_cell_length_b [6.3269]
_cell_length_c [10.9650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li3Fe2(SiO4)2]
_chemical_formula_sum '[Li6 Fe4 Si4 O16]'
_cell_volume [351.5932]
_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 0.2565 0.0044 0.5933 1
Li Li1 2 0.2597 0.2570 0.8262 1
Li Li2 2 0.7621 0.2644 0.1741 1
Fe Fe3 2 0.2597 0.4942 0.5780 1
Fe Fe4 2 0.7625 0.0126 0.4140 1
Si Si5 2 0.2630 0.2559 0.3309 1
Si Si6 2 0.7657 0.2436 0.6688 1
O O7 2 0.0883 0.2441 0.6683 1
O O8 2 0.1433 0.0410 0.4061 1
O O9 2 0.1537 0.2469 0.1896 1
O O10 2 0.1859 0.4744 0.4014 1
O O11 2 0.5878 0.2287 0.3310 1
O O12 2 0.6438 0.4612 0.6137 1
O O13 2 0.6534 0.2096 0.8095 1
O O14 2 0.6634 0.0321 0.5846 1
] | 1.542 | 0.057 | 0.3994 | 0.0602 |
MP | CsAu | data_[Cs1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.3811]
_cell_length_b [4.3811]
_cell_length_c [4.3811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsAu]
_chemical_formula_sum '[Cs1 Au1]'
_cell_volume [84.0888]
_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
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Au Au1 1 0.5000 0.5000 0.5000 1
] | 1.023 | 0.0 | 0.319 | 0.0 |
MP | V3(O2F)2 | data_[V12O16F8]
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 [C2]
_cell_length_a [6.6645]
_cell_length_b [6.6770]
_cell_length_c [9.0239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V3(O2F)2]
_chemical_formula_sum '[V12 O16 F8]'
_cell_volume [401.4822]
_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 0.0095 0.4749 0.6542 1
V V1 4 0.0280 0.0128 0.1535 1
V V2 2 0.0000 0.0107 0.5000 1
V V3 2 0.0000 0.5091 0.0000 1
O O4 4 0.0019 0.1928 0.3280 1
O O5 4 0.1881 0.5048 0.8296 1
O O6 4 0.2038 0.4945 0.4972 1
O O7 2 0.0000 0.2132 0.0000 1
O O8 2 0.0000 0.8085 0.0000 1
F F9 4 0.0055 0.7987 0.3298 1
F F10 4 0.2063 0.5008 0.1711 1
] | 0.257 | 0.042 | 0.1297 | 0.0474 |
MP | Cd2Ni6Te3PbO18 | data_[Cd4Ni12Te6Pb2O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.4913]
_cell_length_b [9.4913]
_cell_length_c [9.0343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Cd2Ni6Te3PbO18]
_chemical_formula_sum '[Cd4 Ni12 Te6 Pb2 O36]'
_cell_volume [704.8067]
_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
[
Cd Cd0 4 0.3333 0.6667 0.4353 1
Ni Ni1 12 0.0070 0.6496 0.0881 1
Te Te2 6 0.0229 0.6644 0.7500 1
Pb Pb3 2 0.0000 0.0000 0.0000 1
O O4 12 0.1018 0.3041 0.0919 1
O O5 12 0.1230 0.6065 0.5889 1
O O6 6 0.1068 0.2924 0.7500 1
O O7 6 0.1274 0.5802 0.2500 1
] | 1.584 | 0.0 | 0.405 | 0.0 |
MP | Ca(BeP)2 | data_[Ca1Be2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7439]
_cell_length_b [3.7439]
_cell_length_c [6.6161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca(BeP)2]
_chemical_formula_sum '[Ca1 Be2 P2]'
_cell_volume [80.3128]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Be Be1 2 0.3333 0.6667 0.6236 1
P P2 2 0.3333 0.6667 0.2851 1
] | 0.736 | 0.0 | 0.2623 | 0.0 |
MP | Ba3Ge9O22 | data_[Ba6Ge18O44]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [13.4883]
_cell_length_b [4.7999]
_cell_length_c [15.4500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8442]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Ba3Ge9O22]
_chemical_formula_sum '[Ba6 Ge18 O44]'
_cell_volume [957.3620]
_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 0.1301 0.0506 0.8866 1
Ba Ba1 2 0.2444 0.0242 0.5005 1
Ba Ba2 2 0.3707 0.9890 0.1153 1
Ge Ge3 2 0.0497 0.5185 0.3068 1
Ge Ge4 2 0.1132 0.5202 0.0815 1
Ge Ge5 2 0.1588 0.0193 0.2305 1
Ge Ge6 2 0.1806 0.5341 0.6929 1
Ge Ge7 2 0.3198 0.5262 0.3093 1
Ge Ge8 2 0.3412 0.0416 0.7701 1
Ge Ge9 2 0.3866 0.5290 0.9191 1
Ge Ge10 2 0.4491 0.5440 0.6909 1
Ge Ge11 1 0.0000 0.4681 0.5000 1
Ge Ge12 1 0.5000 0.6019 0.5000 1
O O13 2 0.0430 0.2517 0.2256 1
O O14 2 0.0647 0.7822 0.1395 1
O O15 2 0.0698 0.3749 0.4162 1
O O16 2 0.0773 0.6734 0.7326 1
O O17 2 0.1304 0.3977 0.5822 1
O O18 2 0.1400 0.7932 0.3254 1
O O19 2 0.1894 0.6714 0.0164 1
O O20 2 0.1896 0.2364 0.1372 1
O O21 2 0.2287 0.2731 0.7758 1
O O22 2 0.2412 0.2498 0.3250 1
O O23 2 0.2557 0.8179 0.6765 1
O O24 2 0.2715 0.7876 0.2269 1
O O25 2 0.3114 0.8157 0.8641 1
O O26 2 0.3130 0.3650 0.9845 1
O O27 2 0.3570 0.2747 0.6744 1
O O28 2 0.3697 0.6717 0.4185 1
O O29 2 0.4239 0.3878 0.2706 1
O O30 2 0.4297 0.6984 0.5832 1
O O31 2 0.4363 0.2722 0.8601 1
O O32 2 0.4557 0.8099 0.7721 1
O O33 1 0.0000 0.3628 0.0000 1
O O34 1 0.0000 0.8522 0.5000 1
O O35 1 0.5000 0.2205 0.5000 1
O O36 1 0.5000 0.6866 0.0000 1
] | 0.148 | 0.051 | 0.0866 | 0.0552 |
MP | Li12Mn3FeP4(CO7)4 | data_[Li12Mn3Fe1P4C4O28]
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
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.5356]
_cell_length_b [6.5942]
_cell_length_c [10.0115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li12Mn3FeP4(CO7)4]
_chemical_formula_sum '[Li12 Mn3 Fe1 P4 C4 O28]'
_cell_volume [561.7433]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2731 0.2757 0.3768 1
Li Li1 2 0.2733 0.2759 0.8769 1
Li Li2 2 0.7265 0.2228 0.6230 1
Li Li3 2 0.7268 0.2231 0.1229 1
Li Li4 1 0.0901 0.5000 0.6215 1
Li Li5 1 0.0909 0.5000 0.1212 1
Li Li6 1 0.9088 0.0000 0.8789 1
Li Li7 1 0.9093 0.0000 0.3788 1
Mn Mn8 1 0.3408 0.0000 0.1101 1
Mn Mn9 1 0.6594 0.5000 0.3895 1
Mn Mn10 1 0.6596 0.5000 0.8900 1
Fe Fe11 1 0.3365 0.0000 0.6067 1
P P12 1 0.4100 0.5000 0.1401 1
P P13 1 0.4106 0.5000 0.6406 1
P P14 1 0.5887 0.0000 0.8593 1
P P15 1 0.5903 0.0000 0.3603 1
C C16 1 0.0328 0.0000 0.1477 1
C C17 1 0.0340 0.0000 0.6482 1
C C18 1 0.9670 0.5000 0.8522 1
C C19 1 0.9670 0.5000 0.3522 1
O O20 2 0.3104 0.3159 0.0866 1
O O21 2 0.3113 0.3139 0.5873 1
O O22 2 0.6894 0.1839 0.9127 1
O O23 2 0.6900 0.1843 0.4135 1
O O24 1 0.0700 0.0000 0.0247 1
O O25 1 0.0719 0.0000 0.5251 1
O O26 1 0.1129 0.5000 0.8229 1
O O27 1 0.1130 0.5000 0.3232 1
O O28 1 0.1444 0.0000 0.2448 1
O O29 1 0.1462 0.0000 0.7447 1
O O30 1 0.4208 0.0000 0.9077 1
O O31 1 0.4213 0.0000 0.4071 1
O O32 1 0.4238 0.5000 0.7971 1
O O33 1 0.4240 0.5000 0.2971 1
O O34 1 0.5730 0.0000 0.7021 1
O O35 1 0.5759 0.0000 0.2035 1
O O36 1 0.5792 0.5000 0.5940 1
O O37 1 0.5794 0.5000 0.0942 1
O O38 1 0.8557 0.5000 0.7552 1
O O39 1 0.8558 0.5000 0.2553 1
O O40 1 0.8871 0.0000 0.1770 1
O O41 1 0.8884 0.0000 0.6770 1
O O42 1 0.9300 0.5000 0.9752 1
O O43 1 0.9300 0.5000 0.4753 1
] | 3.646 | 0.053 | 0.5951 | 0.0569 |
MP | Rb3LuO3 | data_[Rb12Lu4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7537]
_cell_length_b [12.3415]
_cell_length_c [7.2199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3LuO3]
_chemical_formula_sum '[Rb12 Lu4 O12]'
_cell_volume [680.4443]
_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 0.2004 0.5000 1
Rb Rb1 4 0.0000 0.2619 0.0000 1
Rb Rb2 4 0.1344 0.5000 0.3547 1
Lu Lu3 4 0.1737 0.0000 0.1475 1
O O4 8 0.1999 0.3624 0.7329 1
O O5 4 0.0994 0.0000 0.8459 1
] | 2.04 | 0.009 | 0.4595 | 0.014 |
MP | CO2 | data_[C2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.2329]
_cell_length_b [4.2329]
_cell_length_c [5.2322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [CO2]
_chemical_formula_sum '[C2 O4]'
_cell_volume [93.7460]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0000 0.0000 0.0000 1
O O1 4 0.1962 0.1962 0.0000 1
] | 6.31 | 0.005 | 0.7319 | 0.0088 |
MP | LiYMg14O16 | data_[Li1Y1Mg14O16]
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
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.3134]
_cell_length_b [8.5987]
_cell_length_c [8.6391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [LiYMg14O16]
_chemical_formula_sum '[Li1 Y1 Mg14 O16]'
_cell_volume [320.4213]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.5000 1
Y Y1 1 0.0000 0.0000 0.0000 1
Mg Mg2 4 0.0000 0.2524 0.2612 1
Mg Mg3 2 0.5000 0.0000 0.2691 1
Mg Mg4 2 0.5000 0.2448 0.5000 1
Mg Mg5 2 0.5000 0.2613 0.0000 1
Mg Mg6 2 0.5000 0.5000 0.2528 1
Mg Mg7 1 0.0000 0.5000 0.0000 1
Mg Mg8 1 0.0000 0.5000 0.5000 1
O O9 4 0.5000 0.2488 0.2467 1
O O10 2 0.0000 0.0000 0.2559 1
O O11 2 0.0000 0.2595 0.5000 1
O O12 2 0.0000 0.2600 0.0000 1
O O13 2 0.0000 0.5000 0.2482 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 3.902 | 0.046 | 0.6117 | 0.0509 |
MP | SrGe7N10 | data_[Sr2Ge14N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.2646]
_cell_length_b [7.1667]
_cell_length_c [10.2416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SrGe7N10]
_chemical_formula_sum '[Sr2 Ge14 N20]'
_cell_volume [513.8941]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.9146 0.0240 0.6349 1
Ge Ge1 2 0.1120 0.3932 0.0752 1
Ge Ge2 2 0.2972 0.3781 0.3844 1
Ge Ge3 2 0.3495 0.0281 0.0176 1
Ge Ge4 2 0.4862 0.3700 0.6891 1
Ge Ge5 2 0.5451 0.0292 0.3268 1
Ge Ge6 2 0.6655 0.3654 0.9933 1
Ge Ge7 2 0.8515 0.3725 0.3128 1
N N8 2 0.0803 0.4165 0.4436 1
N N9 2 0.1419 0.1545 0.0268 1
N N10 2 0.2841 0.4984 0.7254 1
N N11 2 0.3175 0.1252 0.3624 1
N N12 2 0.4590 0.1159 0.6722 1
N N13 2 0.4977 0.4614 0.5240 1
N N14 2 0.5730 0.1267 0.9798 1
N N15 2 0.7078 0.4147 0.8249 1
N N16 2 0.7727 0.1399 0.3423 1
N N17 2 0.8868 0.3724 0.1338 1
] | 2.624 | 0.016 | 0.5168 | 0.0221 |
MP | TaIn3O7 | data_[Ta4In12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.5162]
_cell_length_b [10.4361]
_cell_length_c [7.3165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [TaIn3O7]
_chemical_formula_sum '[Ta4 In12 O28]'
_cell_volume [573.9102]
_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 0.0096 0.0000 0.5000 1
In In1 8 0.2399 0.2388 0.7441 1
In In2 4 0.0449 0.5000 0.5000 1
O O3 8 0.1828 0.1349 0.4667 1
O O4 8 0.2058 0.1255 0.0193 1
O O5 4 0.0000 0.0560 0.7500 1
O O6 4 0.0000 0.3575 0.7500 1
O O7 4 0.0000 0.3725 0.2500 1
] | 1.583 | 0.106 | 0.4048 | 0.0971 |
MP | Tb2SiO5 | data_[Tb8Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1357]
_cell_length_b [7.0576]
_cell_length_c [6.7138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4086]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tb2SiO5]
_chemical_formula_sum '[Tb8 Si4 O20]'
_cell_volume [413.0519]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0265 0.6242 0.7335 1
Tb Tb1 4 0.3849 0.6473 0.5823 1
Si Si2 4 0.2983 0.0866 0.5392 1
O O3 4 0.1144 0.1369 0.4916 1
O O4 4 0.1155 0.6213 0.4483 1
O O5 4 0.2948 0.5716 0.8548 1
O O6 4 0.3683 0.5430 0.2481 1
O O7 4 0.4061 0.2309 0.0490 1
] | 4.847 | 0.0 | 0.6654 | 0.0 |
MP | Li3Ho3(TeO6)2 | data_[Li24Ho24Te16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.3789]
_cell_length_b [12.3789]
_cell_length_c [12.3789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Li3Ho3(TeO6)2]
_chemical_formula_sum '[Li24 Ho24 Te16 O96]'
_cell_volume [1896.8938]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 24 0.0000 0.2500 0.3750 1
Ho Ho1 24 0.0000 0.2500 0.1250 1
Te Te2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0258 0.0533 0.6464 1
] | 3.571 | 0.0 | 0.5901 | 0.0 |
MP | BH7N2 | data_[B8H56N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.7387]
_cell_length_b [5.1949]
_cell_length_c [9.6852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [BH7N2]
_chemical_formula_sum '[B8 H56 N16]'
_cell_volume [640.9259]
_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
[
B B0 8 0.1074 0.3563 0.6033 1
H H1 8 0.0294 0.2182 0.6097 1
H H2 8 0.0804 0.4696 0.3911 1
H H3 8 0.0875 0.4241 0.1414 1
H H4 8 0.0947 0.0119 0.4099 1
H H5 8 0.1571 0.1439 0.2785 1
H H6 8 0.1802 0.2630 0.6671 1
H H7 8 0.2091 0.4793 0.4311 1
N N8 8 0.1391 0.3752 0.4448 1
N N9 8 0.1582 0.1241 0.3840 1
] | 5.637 | 0.235 | 0.7033 | 0.1754 |
MP | LuGaO3 | data_[Lu6Ga6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [6.0002]
_cell_length_b [6.0002]
_cell_length_c [11.6708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [LuGaO3]
_chemical_formula_sum '[Lu6 Ga6 O18]'
_cell_volume [363.8788]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.3333 0.6667 0.2320 1
Lu Lu1 2 0.0000 0.0000 0.2725 1
Ga Ga2 6 0.0000 0.3341 0.9987 1
O O3 6 0.0000 0.3062 0.1637 1
O O4 6 0.0000 0.3605 0.8352 1
O O5 4 0.3333 0.6667 0.0202 1
O O6 2 0.0000 0.0000 0.4736 1
] | 2.892 | 0.0 | 0.5396 | 0.0 |
MP | Ba2IBrF2 | data_[Ba2I1Br1F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.6234]
_cell_length_b [4.6234]
_cell_length_c [7.9914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ba2IBrF2]
_chemical_formula_sum '[Ba2 I1 Br1 F2]'
_cell_volume [170.8198]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.1852 1
Ba Ba1 1 0.5000 0.5000 0.8274 1
I I2 1 0.0000 0.0000 0.6414 1
Br Br3 1 0.5000 0.5000 0.3401 1
F F4 2 0.0000 0.5000 0.0030 1
] | 4.355 | 0.007 | 0.6387 | 0.0115 |
MP | Li3Cr2(FeO4)2 | data_[Li6Cr4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3040]
_cell_length_b [5.9636]
_cell_length_c [5.9474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0027]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Cr2(FeO4)2]
_chemical_formula_sum '[Li6 Cr4 Fe4 O16]'
_cell_volume [299.3565]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
Li Li1 2 0.0000 0.5000 0.5000 1
Cr Cr2 2 0.0000 0.0000 0.0000 1
Cr Cr3 2 0.0000 0.0000 0.5000 1
Fe Fe4 4 0.2500 0.2500 0.5000 1
O O5 8 0.0074 0.2226 0.2681 1
O O6 4 0.2293 0.0000 0.7170 1
O O7 4 0.2417 0.0000 0.2582 1
] | 0.684 | 0.059 | 0.2506 | 0.0618 |
MP | Li3FeP2HO8 | data_[Li3Fe1P2H1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0362]
_cell_length_b [5.0920]
_cell_length_c [6.2716]
_cell_angle_alpha [89.0477]
_cell_angle_beta [89.8176]
_cell_angle_gamma [67.1600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3FeP2HO8]
_chemical_formula_sum '[Li3 Fe1 P2 H1 O8]'
_cell_volume [148.2006]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3804 0.2261 0.2431 1
Li Li1 1 0.0000 0.0000 0.5000 1
Fe Fe2 1 0.0000 0.0000 0.0000 1
P P3 2 0.3568 0.3584 0.7536 1
H H4 1 0.0000 0.5000 0.5000 1
O O5 2 0.2163 0.2957 0.5436 1
O O6 2 0.2389 0.2463 0.9464 1
O O7 2 0.2707 0.6853 0.7629 1
O O8 2 0.3136 0.8096 0.2624 1
] | 4.241 | 0.034 | 0.6322 | 0.0402 |
MP | UH12S2O15 | data_[U4H48S8O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
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 [C2/c]
_cell_length_a [11.5243]
_cell_length_b [7.7998]
_cell_length_c [14.8505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [UH12S2O15]
_chemical_formula_sum '[U4 H48 S8 O60]'
_cell_volume [1286.6321]
_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
[
U U0 4 0.0000 0.2294 0.2500 1
H H1 8 0.0046 0.2675 0.5208 1
H H2 8 0.0682 0.3877 0.7833 1
H H3 8 0.1178 0.1227 0.5589 1
H H4 8 0.1241 0.3461 0.5939 1
H H5 8 0.1998 0.0078 0.9835 1
H H6 8 0.2166 0.0879 0.0853 1
S S7 8 0.2288 0.1153 0.8110 1
O O8 8 0.0423 0.2304 0.3765 1
O O9 8 0.0697 0.2412 0.5762 1
O O10 8 0.1255 0.0149 0.7535 1
O O11 8 0.1608 0.0195 0.0349 1
O O12 8 0.1845 0.2736 0.8462 1
O O13 8 0.1945 0.3376 0.2524 1
O O14 8 0.2020 0.4861 0.1072 1
O O15 4 0.0000 0.4622 0.7500 1
] | 2.195 | 0.011 | 0.4759 | 0.0164 |
MP | LiNiBO3 | data_[Li8Ni8B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.2891]
_cell_length_b [8.7510]
_cell_length_c [10.0042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5697]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiNiBO3]
_chemical_formula_sum '[Li8 Ni8 B8 O24]'
_cell_volume [462.8711]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1562 0.4928 0.1662 1
Li Li1 4 0.3414 0.0041 0.4153 1
Ni Ni2 4 0.1499 0.1702 0.1301 1
Ni Ni3 4 0.3437 0.3267 0.8812 1
B B4 4 0.1663 0.1673 0.6268 1
B B5 4 0.3306 0.3299 0.3760 1
O O6 4 0.0809 0.1694 0.9224 1
O O7 4 0.1928 0.4627 0.3659 1
O O8 4 0.2178 0.1910 0.3379 1
O O9 4 0.2797 0.3017 0.6728 1
O O10 4 0.3092 0.0369 0.6146 1
O O11 4 0.4100 0.3326 0.0896 1
] | 3.281 | 0.042 | 0.5696 | 0.0474 |
MP | AsKrF7 | data_[As4Kr4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Kr 3.0000 2.02 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3827]
_cell_length_b [10.4650]
_cell_length_c [11.0944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5576]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsKrF7]
_chemical_formula_sum '[As4 Kr4 F28]'
_cell_volume [622.0068]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.0932 0.5129 0.2688 1
Kr Kr1 4 0.4629 0.2213 0.9671 1
F F2 4 0.0133 0.1266 0.1319 1
F F3 4 0.0781 0.0721 0.3597 1
F F4 4 0.1381 0.5933 0.6931 1
F F5 4 0.2359 0.1112 0.6957 1
F F6 4 0.2904 0.0474 0.9215 1
F F7 4 0.3539 0.6106 0.2539 1
F F8 4 0.3747 0.6290 0.9828 1
] | 2.498 | 0.0 | 0.5054 | 0.0 |
MP | Na2H4Pd | data_[Na4H8Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.3708]
_cell_length_b [5.3708]
_cell_length_c [6.5953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Na2H4Pd]
_chemical_formula_sum '[Na4 H8 Pd2]'
_cell_volume [190.2421]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.5000 0.2500 1
H H1 8 0.2177 0.7823 0.0000 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
] | 2.247 | 0.0 | 0.4812 | 0.0 |
MP | Li2Mn3NiO8 | data_[Li8Mn12Ni4O32]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [8.2926]
_cell_length_b [8.2926]
_cell_length_c [8.2926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Li2Mn3NiO8]
_chemical_formula_sum '[Li8 Mn12 Ni4 O32]'
_cell_volume [570.2489]
_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 0.1252 0.8748 0.3748 1
Li Li1 4 0.2473 0.2473 0.2473 1
Mn Mn2 12 0.1237 0.3754 0.8720 1
Ni Ni3 4 0.0019 0.0019 0.0019 1
O O4 12 0.1022 0.8933 0.6266 1
O O5 12 0.1254 0.1474 0.8634 1
O O6 4 0.1138 0.6138 0.8862 1
O O7 4 0.1400 0.3600 0.6400 1
] | 1.595 | 0.067 | 0.4064 | 0.0682 |
MP | BaNaSr3(SbO4)3 | data_[Ba4Na4Sr12Sb12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [11.6333]
_cell_length_b [11.8025]
_cell_length_c [8.2303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [BaNaSr3(SbO4)3]
_chemical_formula_sum '[Ba4 Na4 Sr12 Sb12 O48]'
_cell_volume [1130.0431]
_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 0.4978 0.2500 1
Na Na1 4 0.2496 0.5000 0.0000 1
Sr Sr2 8 0.2472 0.2512 0.7447 1
Sr Sr3 4 0.0000 0.0062 0.7500 1
Sb Sb4 8 0.0003 0.2464 0.4997 1
Sb Sb5 4 0.2475 0.0000 0.0000 1
O O6 8 0.1174 0.1348 0.5329 1
O O7 8 0.1190 0.3566 0.0276 1
O O8 8 0.1225 0.1217 0.9585 1
O O9 8 0.1277 0.3713 0.4679 1
O O10 8 0.2474 0.0314 0.2281 1
O O11 4 0.0000 0.2126 0.2500 1
O O12 4 0.0000 0.2763 0.7500 1
] | 1.936 | 0.033 | 0.448 | 0.0392 |
MP | KBi6IO9 | data_[K16Bi96I16O144]
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
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [17.6307]
_cell_length_b [17.6307]
_cell_length_c [17.6307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [KBi6IO9]
_chemical_formula_sum '[K16 Bi96 I16 O144]'
_cell_volume [5480.3845]
_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
[
K K0 16 0.0000 0.0000 0.0000 1
Bi Bi1 48 0.0000 0.2500 0.0105 1
Bi Bi2 48 0.1054 0.1250 0.8554 1
I I3 16 0.1250 0.1250 0.1250 1
O O4 96 0.0009 0.1515 0.9367 1
O O5 48 0.0196 0.8750 0.7304 1
] | 2.291 | 0.0 | 0.4856 | 0.0 |
MP | SrU2As2(H2O3)4 | data_[Sr2U4As4H16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
U 1.3800 1.7500 0.9913
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.3459]
_cell_length_b [7.2936]
_cell_length_c [15.7049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2423]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SrU2As2(H2O3)4]
_chemical_formula_sum '[Sr2 U4 As4 H16 O24]'
_cell_volume [836.4464]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.2971 0.3233 0.8108 1
U U1 2 0.0400 0.2453 0.0038 1
U U2 2 0.5512 0.2475 0.6171 1
As As3 2 0.0496 0.2571 0.5664 1
As As4 2 0.5424 0.2550 0.0546 1
H H5 2 0.1832 0.0032 0.2309 1
H H6 2 0.2226 0.3809 0.4060 1
H H7 2 0.4018 0.3623 0.2283 1
H H8 2 0.4243 0.0086 0.8927 1
H H9 2 0.6403 0.4290 0.8788 1
H H10 2 0.7647 0.1622 0.3952 1
H H11 2 0.8419 0.1971 0.2270 1
H H12 2 0.9518 0.3998 0.7455 1
O O13 2 0.0228 0.2451 0.8847 1
O O14 2 0.0538 0.0621 0.5059 1
O O15 2 0.0554 0.4427 0.4992 1
O O16 2 0.0806 0.2514 0.1199 1
O O17 2 0.2398 0.2630 0.6426 1
O O18 2 0.3515 0.2607 0.9788 1
O O19 2 0.5111 0.2523 0.5007 1
O O20 2 0.5363 0.4413 0.1214 1
O O21 2 0.5390 0.0604 0.1155 1
O O22 2 0.5700 0.2484 0.7361 1
O O23 2 0.7325 0.2604 0.0002 1
O O24 2 0.8585 0.2625 0.6202 1
] | 1.49 | 1.022 | 0.3923 | 0.4599 |
MP | Gd5Si2BO13 | data_[Gd10Si4B2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.3486]
_cell_length_b [6.9221]
_cell_length_c [9.3789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Gd5Si2BO13]
_chemical_formula_sum '[Gd10 Si4 B2 O26]'
_cell_volume [526.8120]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.3531 0.2494 0.6745 1
Gd Gd1 2 0.6642 0.2509 0.3298 1
Gd Gd2 1 0.2414 0.5000 0.9926 1
Gd Gd3 1 0.2456 0.0000 0.2429 1
Gd Gd4 1 0.7520 0.5000 0.7738 1
Gd Gd5 1 0.7591 0.0000 0.9923 1
Gd Gd6 1 0.9774 0.0000 0.7556 1
Gd Gd7 1 0.9854 0.5000 0.2254 1
Si Si8 1 0.0326 0.0000 0.4041 1
Si Si9 1 0.3655 0.0000 0.9688 1
Si Si10 1 0.4020 0.5000 0.3710 1
Si Si11 1 0.9726 0.5000 0.6023 1
B B12 1 0.5974 0.0000 0.6261 1
B B13 1 0.6299 0.5000 0.0326 1
O O14 2 0.0931 0.1900 0.3425 1
O O15 2 0.2476 0.1902 0.9069 1
O O16 2 0.3454 0.3117 0.2490 1
O O17 2 0.6507 0.1768 0.7392 1
O O18 2 0.7391 0.3223 0.0857 1
O O19 2 0.9066 0.3108 0.6574 1
O O20 1 0.0012 0.5000 0.9949 1
O O21 1 0.0034 0.0000 0.0034 1
O O22 1 0.1330 0.0000 0.6056 1
O O23 1 0.1722 0.5000 0.6796 1
O O24 1 0.3275 0.5000 0.4945 1
O O25 1 0.4117 0.0000 0.5358 1
O O26 1 0.4717 0.0000 0.8725 1
O O27 1 0.4880 0.0000 0.1676 1
O O28 1 0.5208 0.5000 0.8497 1
O O29 1 0.5356 0.5000 0.1246 1
O O30 1 0.6040 0.5000 0.4730 1
O O31 1 0.6679 0.0000 0.5160 1
O O32 1 0.8324 0.0000 0.3253 1
O O33 1 0.8702 0.5000 0.4000 1
] | 2.656 | 0.011 | 0.5196 | 0.0164 |
MP | KTb2F7 | data_[K8Tb16F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tb 1.1000 1.7500 0.9815
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5341]
_cell_length_b [8.1270]
_cell_length_c [12.1235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2984]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KTb2F7]
_chemical_formula_sum '[K8 Tb16 F56]'
_cell_volume [1168.7469]
_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 4 0.2312 0.5000 0.1548 1
K K1 4 0.2383 0.0000 0.4804 1
Tb Tb2 8 0.0027 0.2626 0.1813 1
Tb Tb3 4 0.0000 0.2406 0.5000 1
Tb Tb4 4 0.2417 0.5000 0.8201 1
F F5 8 0.1015 0.2684 0.4155 1
F F6 8 0.1177 0.2614 0.7364 1
F F7 8 0.1613 0.1659 0.0013 1
F F8 8 0.1730 0.1719 0.2400 1
F F9 4 0.0000 0.3211 0.0000 1
F F10 4 0.0062 0.0000 0.2323 1
F F11 4 0.1037 0.5000 0.5864 1
F F12 4 0.1057 0.0000 0.5767 1
F F13 4 0.1061 0.5000 0.2489 1
F F14 4 0.1123 0.5000 0.8835 1
] | 6.814 | 0.0 | 0.7514 | 0.0 |
MP | Li19La12Zr8O48 | data_[Li38La24Zr16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [13.2853]
_cell_length_b [13.2853]
_cell_length_c [12.8084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Li19La12Zr8O48]
_chemical_formula_sum '[Li38 La24 Zr16 O96]'
_cell_volume [2260.6704]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0810 0.1641 0.4306 1
Li Li1 8 0.0851 0.8284 0.9265 1
Li Li2 8 0.0857 0.3260 0.3247 1
Li Li3 8 0.0861 0.6722 0.8246 1
Li Li4 2 0.0000 0.0000 0.0000 1
Li Li5 2 0.0000 0.5000 0.2500 1
Li Li6 2 0.0000 0.5000 0.7500 1
La La7 8 0.1378 0.7472 0.3752 1
La La8 8 0.1380 0.2480 0.8752 1
La La9 4 0.0000 0.0000 0.2509 1
La La10 4 0.0000 0.5000 0.0023 1
Zr Zr11 8 0.0002 0.7503 0.1246 1
Zr Zr12 8 0.0022 0.7461 0.6242 1
O O13 8 0.0256 0.3069 0.4699 1
O O14 8 0.0257 0.1930 0.2800 1
O O15 8 0.0261 0.6937 0.9689 1
O O16 8 0.0265 0.8067 0.7801 1
O O17 8 0.0532 0.3968 0.1593 1
O O18 8 0.0538 0.8967 0.0897 1
O O19 8 0.0542 0.6030 0.6616 1
O O20 8 0.0553 0.1047 0.5935 1
O O21 8 0.1455 0.2737 0.6833 1
O O22 8 0.1460 0.7241 0.1842 1
O O23 8 0.1463 0.2240 0.0660 1
O O24 8 0.1465 0.7767 0.5661 1
] | 0.011 | 0.093 | 0.0114 | 0.0879 |
MP | Al(NO6)3 | data_[Al4N12O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
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 [16.8453]
_cell_length_b [10.1384]
_cell_length_c [11.2963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7238]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al(NO6)3]
_chemical_formula_sum '[Al4 N12 O72]'
_cell_volume [1906.9204]
_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
[
Al Al0 4 0.2446 0.5617 0.7779 1
N N1 4 0.0602 0.6544 0.3228 1
N N2 4 0.4265 0.6764 0.0812 1
N N3 4 0.4506 0.1815 0.9540 1
O O4 4 0.0162 0.7116 0.3863 1
O O5 4 0.0659 0.6985 0.2207 1
O O6 4 0.0985 0.5533 0.3603 1
O O7 4 0.1179 0.2480 0.9177 1
O O8 4 0.1229 0.5544 0.0338 1
O O9 4 0.1285 0.2100 0.3191 1
O O10 4 0.1804 0.5683 0.6438 1
O O11 4 0.1867 0.5303 0.9966 1
O O12 4 0.2038 0.6346 0.8957 1
O O13 4 0.2991 0.1002 0.3067 1
O O14 4 0.3484 0.1201 0.2293 1
O O15 4 0.3513 0.6143 0.7689 1
O O16 4 0.3860 0.7431 0.0071 1
O O17 4 0.3865 0.5325 0.7036 1
O O18 4 0.4040 0.1067 0.8972 1
O O19 4 0.4151 0.5745 0.1308 1
O O20 4 0.4683 0.2047 0.0592 1
O O21 4 0.4903 0.2314 0.3674 1
] | 0.06 | 0.439 | 0.0434 | 0.2713 |
MP | Na2Co2(B4O7)3 | data_[Na8Co8B48O84]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.0258]
_cell_length_b [4.6005]
_cell_length_c [17.2761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Co2(B4O7)3]
_chemical_formula_sum '[Na8 Co8 B48 O84]'
_cell_volume [1519.2458]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1432 0.4479 0.9908 1
Co Co1 8 0.0478 0.4950 0.6049 1
B B2 8 0.0148 0.0523 0.3273 1
B B3 8 0.0568 0.0161 0.4924 1
B B4 8 0.0879 0.3565 0.2972 1
B B5 8 0.1612 0.0315 0.6555 1
B B6 8 0.1649 0.2505 0.7936 1
B B7 8 0.2453 0.1287 0.3176 1
O O8 8 0.0282 0.1270 0.9068 1
O O9 8 0.0403 0.2952 0.4961 1
O O10 8 0.0484 0.2679 0.2050 1
O O11 8 0.0770 0.2427 0.3611 1
O O12 8 0.1047 0.1351 0.0744 1
O O13 8 0.1328 0.2310 0.6983 1
O O14 8 0.1432 0.4454 0.8329 1
O O15 8 0.1952 0.2183 0.6212 1
O O16 8 0.2082 0.8222 0.7240 1
O O17 8 0.2206 0.9293 0.3548 1
O O18 4 0.0000 0.1210 0.7500 1
] | 2.753 | 0.082 | 0.528 | 0.0798 |
MP | H12RuC4S2N2Cl2O5 | data_[H48Ru4C16S8N8Cl8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0079]
_cell_length_b [13.7828]
_cell_length_c [12.0129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1575]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12RuC4S2N2Cl2O5]
_chemical_formula_sum '[H48 Ru4 C16 S8 N8 Cl8 O20]'
_cell_volume [1452.2859]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0008 0.2415 0.4871 1
H H1 4 0.0465 0.1148 0.5044 1
H H2 4 0.0883 0.0956 0.1723 1
H H3 4 0.1340 0.6582 0.9743 1
H H4 4 0.1716 0.0877 0.0504 1
H H5 4 0.1948 0.6851 0.7007 1
H H6 4 0.2398 0.1788 0.1594 1
H H7 4 0.2488 0.0486 0.3883 1
Ru Ru8 4 0.3176 0.0345 0.8004 1
H H9 4 0.3224 0.7490 0.6291 1
H H10 4 0.3390 0.7353 0.2806 1
H H11 4 0.3644 0.1469 0.3553 1
H H12 4 0.4521 0.0342 0.4126 1
C C13 4 0.0458 0.6676 0.0229 1
C C14 4 0.1935 0.1052 0.1417 1
C C15 4 0.2606 0.7482 0.1977 1
C C16 4 0.3512 0.0680 0.3583 1
S S17 4 0.1295 0.6482 0.1720 1
S S18 4 0.3327 0.0204 0.2161 1
N N19 4 0.1083 0.1009 0.7746 1
N N20 4 0.3920 0.1214 0.9029 1
Cl Cl21 4 0.2406 0.5782 0.4280 1
Cl Cl22 4 0.3854 0.1321 0.6543 1
O O23 4 0.0072 0.5555 0.7756 1
O O24 4 0.0990 0.1858 0.8102 1
O O25 4 0.2336 0.5581 0.1650 1
O O26 4 0.4331 0.1853 0.9656 1
O O27 4 0.4795 0.0538 0.1790 1
] | 2.027 | 0.469 | 0.4581 | 0.2835 |
MP | MgTeN2 | data_[Mg4Te4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.3866]
_cell_length_b [7.6358]
_cell_length_c [5.4960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [MgTeN2]
_chemical_formula_sum '[Mg4 Te4 N8]'
_cell_volume [268.0221]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0383 0.6271 0.0020 1
Te Te1 4 0.1428 0.1500 0.0270 1
N N2 4 0.0405 0.6417 0.3899 1
N N3 4 0.1968 0.2276 0.3511 1
] | 1.32 | 0.458 | 0.3677 | 0.2791 |
MP | MgScNi2 | data_[Mg2Sc2Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.3543]
_cell_length_b [10.3164]
_cell_length_c [14.5804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MgScNi2]
_chemical_formula_sum '[Mg2 Sc2 Ni4]'
_cell_volume [1407.0467]
_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
Sc Sc1 2 0.0000 0.5000 0.5000 1
Ni Ni2 4 0.2252 0.5000 0.5000 1
] | 0.42 | 2.178 | 0.1826 | 0.6839 |
MP | Bi3NF6 | data_[Bi12N4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.8252]
_cell_length_b [5.8074]
_cell_length_c [18.8248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Bi3NF6]
_chemical_formula_sum '[Bi12 N4 F24]'
_cell_volume [636.8270]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 8 0.2967 0.5126 0.0684 1
Bi Bi1 4 0.2185 0.5257 0.7500 1
N N2 4 0.4834 0.2500 0.0000 1
F F3 8 0.0376 0.2361 0.6785 1
F F4 8 0.3753 0.5564 0.6288 1
F F5 4 0.0116 0.7500 0.0000 1
F F6 4 0.4070 0.6307 0.2500 1
] | 2.971 | 0.032 | 0.5459 | 0.0383 |
MP | Al3(PO8)2 | data_[Al6P4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7868]
_cell_length_b [7.8907]
_cell_length_c [11.2151]
_cell_angle_alpha [98.1183]
_cell_angle_beta [104.5665]
_cell_angle_gamma [98.9528]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Al3(PO8)2]
_chemical_formula_sum '[Al6 P4 O32]'
_cell_volume [646.9906]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0819 0.6467 0.7178 1
Al Al1 2 0.1089 0.7499 0.2732 1
Al Al2 2 0.4327 0.1563 0.7067 1
P P3 2 0.1380 0.3220 0.5516 1
P P4 2 0.1735 0.0612 0.8792 1
O O5 2 0.0000 0.1349 0.8355 1
O O6 2 0.0116 0.7798 0.4020 1
O O7 2 0.0478 0.5169 0.2240 1
O O8 2 0.0822 0.2960 0.4083 1
O O9 2 0.1195 0.8613 0.8185 1
O O10 2 0.1809 0.5173 0.6136 1
O O11 2 0.2423 0.4159 0.1886 1
O O12 2 0.2439 0.4020 0.0803 1
O O13 2 0.2460 0.0912 0.0195 1
O O14 2 0.3031 0.6751 0.8446 1
O O15 2 0.3148 0.2489 0.5885 1
O O16 2 0.3168 0.1477 0.8193 1
O O17 2 0.3332 0.7739 0.2115 1
O O18 2 0.3477 0.8474 0.3507 1
O O19 2 0.3760 0.8943 0.6551 1
O O20 2 0.4807 0.8248 0.6038 1
] | 0.126 | 0.556 | 0.0767 | 0.3169 |
MP | La2Pt2O7 | data_[La8Pt8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.9667]
_cell_length_b [5.6580]
_cell_length_c [13.5060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [La2Pt2O7]
_chemical_formula_sum '[La8 Pt8 O28]'
_cell_volume [602.2445]
_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 2 0.1457 0.8319 0.5731 1
La La1 2 0.2266 0.2623 0.9056 1
La La2 2 0.2828 0.7482 0.1293 1
La La3 2 0.3544 0.2912 0.3961 1
Pt Pt4 2 0.0284 0.2650 0.1104 1
Pt Pt5 2 0.0756 0.7740 0.3127 1
Pt Pt6 2 0.4184 0.2758 0.6853 1
Pt Pt7 2 0.4735 0.7637 0.8885 1
O O8 2 0.0182 0.9500 0.1799 1
O O9 2 0.0526 0.5646 0.0213 1
O O10 2 0.0792 0.0489 0.4078 1
O O11 2 0.1240 0.5625 0.4316 1
O O12 2 0.1265 0.4673 0.2327 1
O O13 2 0.1768 0.1659 0.7061 1
O O14 2 0.2269 0.8447 0.9067 1
O O15 2 0.2716 0.1770 0.0876 1
O O16 2 0.3272 0.8874 0.3086 1
O O17 2 0.3742 0.5634 0.6025 1
O O18 2 0.4045 0.0775 0.5598 1
O O19 2 0.4296 0.4457 0.8199 1
O O20 2 0.4612 0.5652 0.0223 1
O O21 2 0.4888 0.4661 0.2348 1
] | 0.346 | 0.089 | 0.1599 | 0.0849 |
MP | LiMo(PO4)2 | data_[Li1Mo1P2O8]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9807]
_cell_length_b [5.0533]
_cell_length_c [8.4851]
_cell_angle_alpha [94.0362]
_cell_angle_beta [90.9402]
_cell_angle_gamma [119.0144]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMo(PO4)2]
_chemical_formula_sum '[Li1 Mo1 P2 O8]'
_cell_volume [185.9831]
_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 0.5823 0.6946 0.5693 1
Mo Mo1 1 0.9763 0.9936 0.0085 1
P P2 1 0.3109 0.6874 0.2135 1
P P3 1 0.6434 0.3064 0.8019 1
O O4 1 0.0565 0.3754 0.1362 1
O O5 1 0.2092 0.9275 0.1814 1
O O6 1 0.3438 0.2137 0.8982 1
O O7 1 0.3897 0.6943 0.3838 1
O O8 1 0.5843 0.3419 0.6337 1
O O9 1 0.6018 0.7730 0.1107 1
O O10 1 0.7334 0.0525 0.8210 1
O O11 1 0.9016 0.6064 0.8893 1
] | 1.381 | 0.064 | 0.3768 | 0.0659 |
MP | NaP4(RuO7)2 | data_[Na1P4Ru2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8577]
_cell_length_b [7.0831]
_cell_length_c [8.0412]
_cell_angle_alpha [91.1234]
_cell_angle_beta [92.6409]
_cell_angle_gamma [106.9908]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaP4(RuO7)2]
_chemical_formula_sum '[Na1 P4 Ru2 O14]'
_cell_volume [264.1593]
_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 0.4378 0.9883 0.0194 1
P P1 1 0.1197 0.2399 0.6966 1
P P2 1 0.4664 0.3690 0.2397 1
P P3 1 0.5332 0.6335 0.7606 1
P P4 1 0.8802 0.7614 0.3051 1
Ru Ru5 1 0.5002 0.0009 0.5009 1
Ru Ru6 1 0.9991 0.4996 0.0000 1
O O7 1 0.0209 0.2479 0.8762 1
O O8 1 0.1216 0.8010 0.4413 1
O O9 1 0.1948 0.4331 0.2024 1
O O10 1 0.3112 0.1000 0.6949 1
O O11 1 0.3116 0.4585 0.6505 1
O O12 1 0.3810 0.1845 0.3398 1
O O13 1 0.3843 0.6685 0.9198 1
O O14 1 0.6131 0.3333 0.0799 1
O O15 1 0.6194 0.8146 0.6572 1
O O16 1 0.6866 0.8998 0.3056 1
O O17 1 0.6888 0.5424 0.3503 1
O O18 1 0.8045 0.5691 0.7992 1
O O19 1 0.8779 0.2007 0.5602 1
O O20 1 0.9836 0.7540 0.1262 1
] | 0.01 | 0.0 | 0.0106 | 0.0 |
MP | H2O | data_[H16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4524]
_cell_length_b [7.7076]
_cell_length_c [7.2789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [H2O]
_chemical_formula_sum '[H16 O8]'
_cell_volume [249.7889]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1787 0.2695 0.5168 1
H H1 4 0.0000 0.3373 0.8029 1
H H2 4 0.0000 0.4598 0.9804 1
O O3 4 0.0000 0.3334 0.5654 1
O O4 4 0.0000 0.3354 0.9398 1
] | 5.52 | 0.0 | 0.698 | 0.0 |
MP | NaIO3 | data_[Na4I4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.5662]
_cell_length_b [7.4213]
_cell_length_c [8.6000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NaIO3]
_chemical_formula_sum '[Na4 I4 O12]'
_cell_volume [355.2514]
_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 0.0029 0.5139 0.9961 1
I I1 4 0.0248 0.9957 0.7516 1
O O2 4 0.0990 0.8464 0.9136 1
O O3 4 0.1115 0.8590 0.5842 1
O O4 4 0.1970 0.4772 0.7464 1
] | 3.396 | 0.133 | 0.5779 | 0.1153 |
MP | LiH2NO3 | data_[Li4H8N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.4756]
_cell_length_b [14.4560]
_cell_length_c [6.4851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9442]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiH2NO3]
_chemical_formula_sum '[Li4 H8 N4 O12]'
_cell_volume [311.6893]
_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 0.3596 0.1656 0.6451 1
H H1 4 0.0335 0.1184 0.9330 1
H H2 4 0.0877 0.5429 0.7573 1
N N3 4 0.2088 0.1380 0.2202 1
O O4 4 0.0679 0.6106 0.7268 1
O O5 4 0.1775 0.0780 0.3562 1
O O6 4 0.3535 0.2150 0.3015 1
] | 2.811 | 0.05 | 0.5329 | 0.0544 |
MP | H4N2O3 | data_[H8N4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.4586]
_cell_length_b [5.8042]
_cell_length_c [4.9907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [H4N2O3]
_chemical_formula_sum '[H8 N4 O6]'
_cell_volume [158.1204]
_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 4 0.0000 0.3508 0.1963 1
H H1 4 0.1540 0.5000 0.9616 1
N N2 2 0.0000 0.0000 0.4945 1
N N3 2 0.0000 0.5000 0.0814 1
O O4 4 0.0000 0.1897 0.6170 1
O O5 2 0.0000 0.0000 0.2349 1
] | 3.128 | 0.229 | 0.5582 | 0.1722 |
MP | Ca3Si3(NiO6)2 | data_[Ca24Si24Ni16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.1708]
_cell_length_b [12.1708]
_cell_length_c [12.1708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ca3Si3(NiO6)2]
_chemical_formula_sum '[Ca24 Si24 Ni16 O96]'
_cell_volume [1802.8195]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 24 0.0000 0.2500 0.1250 1
Si Si1 24 0.0000 0.2500 0.3750 1
Ni Ni2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0389 0.9511 0.8435 1
] | 0.014 | 0.05 | 0.0138 | 0.0544 |
MP | AlGa2Bi(BO3)4 | data_[Al2Ga4Bi2B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.4437]
_cell_length_b [9.5195]
_cell_length_c [6.0610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [AlGa2Bi(BO3)4]
_chemical_formula_sum '[Al2 Ga4 Bi2 B8 O24]'
_cell_volume [395.2958]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.5550 0.5000 1
Ga Ga1 4 0.2247 0.2224 0.0557 1
Bi Bi2 2 0.0000 0.0006 0.5000 1
B B3 4 0.2217 0.2788 0.5557 1
B B4 2 0.0000 0.5004 0.0000 1
B B5 2 0.0000 0.9440 0.0000 1
O O6 4 0.0667 0.5719 0.8456 1
O O7 4 0.0909 0.8766 0.8719 1
O O8 4 0.1704 0.2021 0.7154 1
O O9 4 0.1979 0.4222 0.5291 1
O O10 4 0.1991 0.7041 0.5829 1
O O11 2 0.0000 0.0896 0.0000 1
O O12 2 0.0000 0.3543 0.0000 1
] | 3.945 | 0.022 | 0.6144 | 0.0285 |
MP | K5Ta(TlAs2)2 | data_[K20Ta4Tl8As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [18.9403]
_cell_length_b [10.7927]
_cell_length_c [7.8047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K5Ta(TlAs2)2]
_chemical_formula_sum '[K20 Ta4 Tl8 As16]'
_cell_volume [1595.4079]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0781 0.5248 0.8066 1
K K1 8 0.2481 0.0548 0.0217 1
K K2 4 0.0212 0.7500 0.3944 1
Ta Ta3 4 0.1631 0.2500 0.4162 1
Tl Tl4 4 0.0512 0.2500 0.0742 1
Tl Tl5 4 0.1823 0.7500 0.1811 1
As As6 8 0.1014 0.0615 0.3029 1
As As7 4 0.1630 0.2500 0.7365 1
As As8 4 0.2081 0.7500 0.8287 1
] | 1.521 | 0.0 | 0.3965 | 0.0 |
MP | Mn11Fe(PO4)12 | data_[Mn11Fe1P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [Pm]
_cell_length_a [4.9298]
_cell_length_b [18.1034]
_cell_length_c [9.8296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Mn11Fe(PO4)12]
_chemical_formula_sum '[Mn11 Fe1 P12 O48]'
_cell_volume [877.2505]
_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
[
Mn Mn0 2 0.0710 0.1670 0.2852 1
Mn Mn1 2 0.4304 0.1668 0.7844 1
Mn Mn2 2 0.5677 0.3328 0.2169 1
Mn Mn3 2 0.9301 0.3337 0.7156 1
Mn Mn4 1 0.4314 0.5000 0.7841 1
Mn Mn5 1 0.5699 0.0000 0.2158 1
Mn Mn6 1 0.9301 0.0000 0.7155 1
Fe Fe7 1 0.0417 0.5000 0.2755 1
P P8 2 0.0850 0.3347 0.4006 1
P P9 2 0.4161 0.3334 0.9007 1
P P10 2 0.5848 0.1667 0.0994 1
P P11 2 0.9150 0.1668 0.5994 1
P P12 1 0.0853 0.0000 0.4010 1
P P13 1 0.4155 0.0000 0.9006 1
P P14 1 0.5871 0.5000 0.0961 1
P P15 1 0.9134 0.5000 0.6000 1
O O16 2 0.1465 0.3339 0.5546 1
O O17 2 0.2236 0.4019 0.3294 1
O O18 2 0.2259 0.1667 0.6187 1
O O19 2 0.2268 0.2678 0.3284 1
O O20 2 0.2279 0.0667 0.3295 1
O O21 2 0.2724 0.0667 0.8292 1
O O22 2 0.2726 0.2667 0.8295 1
O O23 2 0.2731 0.4002 0.8297 1
O O24 2 0.2742 0.1669 0.1192 1
O O25 2 0.3552 0.3340 0.0550 1
O O26 2 0.6462 0.1666 0.9456 1
O O27 2 0.7266 0.3331 0.8814 1
O O28 2 0.7279 0.1001 0.1714 1
O O29 2 0.7279 0.2336 0.1710 1
O O30 2 0.7356 0.4342 0.1703 1
O O31 2 0.7718 0.4332 0.6725 1
O O32 2 0.7723 0.1000 0.6706 1
O O33 2 0.7725 0.2334 0.6706 1
O O34 2 0.7732 0.3337 0.3817 1
O O35 2 0.8537 0.1668 0.4450 1
O O36 1 0.1469 0.0000 0.5550 1
O O37 1 0.2240 0.5000 0.6199 1
O O38 1 0.2806 0.5000 0.1174 1
O O39 1 0.3543 0.0000 0.0548 1
O O40 1 0.6556 0.5000 0.9435 1
O O41 1 0.7262 0.0000 0.8811 1
O O42 1 0.7744 0.0000 0.3815 1
O O43 1 0.8508 0.5000 0.4470 1
] | 0.439 | 0.008 | 0.1881 | 0.0128 |
MP | BaTa4O11 | data_[Ba2Ta8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [6.3696]
_cell_length_b [6.3696]
_cell_length_c [12.5917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [BaTa4O11]
_chemical_formula_sum '[Ba2 Ta8 O22]'
_cell_volume [442.4195]
_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 0.3333 0.6667 0.7500 1
Ta Ta1 6 0.0000 0.3540 0.0000 1
Ta Ta2 2 0.3333 0.6667 0.2500 1
O O3 12 0.0728 0.4342 0.1520 1
O O4 6 0.0000 0.2417 0.5000 1
O O5 4 0.3333 0.6667 0.5331 1
] | 3.484 | 0.006 | 0.5841 | 0.0101 |
MP | Pb13(N2O13)2 | data_[Pb39N12O78]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.4949]
_cell_length_b [10.4949]
_cell_length_c [24.8456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pb13(N2O13)2]
_chemical_formula_sum '[Pb39 N12 O78]'
_cell_volume [2369.9349]
_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
[
Pb Pb0 18 0.0401 0.2385 0.6210 1
Pb Pb1 18 0.0468 0.7717 0.1963 1
Pb Pb2 3 -0.0000 0.0000 0.5000 1
N N3 6 0.0000 0.0000 0.0692 1
N N4 6 0.0000 0.0000 0.2783 1
O O5 18 0.0003 0.7413 0.6011 1
O O6 18 0.0085 0.8833 0.7219 1
O O7 18 0.0368 0.7963 0.4703 1
O O8 18 0.0450 0.1368 0.9310 1
O O9 6 0.0000 0.0000 0.4039 1
] | 0.053 | 0.159 | 0.0394 | 0.1317 |
MP | TlGaSe2 | data_[Tl16Ga16Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.9663]
_cell_length_b [10.9648]
_cell_length_c [15.8976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [TlGaSe2]
_chemical_formula_sum '[Tl16 Ga16 Se32]'
_cell_volume [1881.9804]
_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
[
Tl Tl0 4 0.0138 0.3101 0.7705 1
Tl Tl1 4 0.1907 0.0600 0.4938 1
Tl Tl2 4 0.2578 0.4372 0.2606 1
Tl Tl3 4 0.4403 0.1874 0.9865 1
Ga Ga4 4 0.0732 0.3098 0.0389 1
Ga Ga5 4 0.1193 0.0635 0.2139 1
Ga Ga6 4 0.3272 0.4356 0.5377 1
Ga Ga7 4 0.3696 0.1862 0.7135 1
Se Se8 4 0.0189 0.1896 0.3080 1
Se Se9 4 0.1737 0.4392 0.9459 1
Se Se10 4 0.2123 0.3103 0.6242 1
Se Se11 4 0.2338 0.1865 0.1260 1
Se Se12 4 0.2649 0.0656 0.8089 1
Se Se13 4 0.4271 0.3134 0.4414 1
Se Se14 4 0.4708 0.0511 0.6248 1
Se Se15 4 0.4741 0.4275 0.1246 1
] | 1.674 | 0.004 | 0.4166 | 0.0073 |
MP | KSb2PO8 | data_[K8Sb16P8O64]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5176]
_cell_length_b [7.1951]
_cell_length_c [15.2588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KSb2PO8]
_chemical_formula_sum '[K8 Sb16 P8 O64]'
_cell_volume [1366.7575]
_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 8 0.0288 0.1216 0.3845 1
Sb Sb1 8 0.1769 0.3683 0.9367 1
Sb Sb2 8 0.2486 0.3729 0.2533 1
P P3 8 0.1011 0.3874 0.6059 1
O O4 8 0.0146 0.3677 0.9378 1
O O5 8 0.1113 0.4498 0.1734 1
O O6 8 0.1277 0.1991 0.6529 1
O O7 8 0.1599 0.1799 0.8413 1
O O8 8 0.1658 0.4204 0.3549 1
O O9 8 0.1664 0.1664 0.0279 1
O O10 8 0.1748 0.4204 0.5320 1
O O11 8 0.1828 0.1221 0.2465 1
] | 2.373 | 0.0 | 0.4936 | 0.0 |
MP | LiMnP2O7 | data_[Li2Mn2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9768]
_cell_length_b [6.7637]
_cell_length_c [8.1794]
_cell_angle_alpha [92.5776]
_cell_angle_beta [93.6293]
_cell_angle_gamma [104.3185]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMnP2O7]
_chemical_formula_sum '[Li2 Mn2 P4 O14]'
_cell_volume [265.7182]
_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 0.0683 0.9666 0.4349 1
Li Li1 1 0.4682 0.5352 0.9227 1
Mn Mn2 1 0.0102 0.0101 0.9994 1
Mn Mn3 1 0.5053 0.5004 0.4992 1
P P4 1 0.1435 0.7561 0.6954 1
P P5 1 0.4617 0.8418 0.2264 1
P P6 1 0.5475 0.1595 0.7681 1
P P7 1 0.8707 0.2520 0.3019 1
O O8 1 0.0611 0.7702 0.8730 1
O O9 1 0.1126 0.2733 0.4297 1
O O10 1 0.2086 0.9342 0.1950 1
O O11 1 0.3283 0.9810 0.6517 1
O O12 1 0.3365 0.6091 0.6916 1
O O13 1 0.3752 0.6779 0.3488 1
O O14 1 0.3932 0.2204 0.9096 1
O O15 1 0.5933 0.7837 0.0753 1
O O16 1 0.6414 0.3322 0.6539 1
O O17 1 0.6804 0.3956 0.3179 1
O O18 1 0.6948 0.0182 0.3357 1
O O19 1 0.7923 0.0680 0.8126 1
O O20 1 0.9114 0.7224 0.5607 1
O O21 1 0.9443 0.2428 0.1217 1
] | 0.906 | 0.006 | 0.2973 | 0.0101 |
MP | TaCr3(AgS4)2 | data_[Ta2Cr6Ag4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
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 [P2_1/m]
_cell_length_a [6.0298]
_cell_length_b [13.3007]
_cell_length_c [6.9374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2692]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TaCr3(AgS4)2]
_chemical_formula_sum '[Ta2 Cr6 Ag4 S16]'
_cell_volume [556.3731]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.5000 0.0000 0.0000 1
Cr Cr1 4 0.0008 0.0020 0.2498 1
Cr Cr2 2 0.5000 0.0000 0.5000 1
Ag Ag3 2 0.0213 0.2500 0.7373 1
Ag Ag4 2 0.3413 0.7500 0.7351 1
S S5 4 0.1620 0.6057 0.9994 1
S S6 4 0.1678 0.5994 0.5031 1
S S7 4 0.3293 0.1026 0.7452 1
S S8 4 0.3337 0.1038 0.2542 1
] | 0.502 | 0.038 | 0.2056 | 0.0438 |
MP | UCO5 | data_[U2C2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.8908]
_cell_length_b [9.6411]
_cell_length_c [4.3479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [UCO5]
_chemical_formula_sum '[U2 C2 O10]'
_cell_volume [205.0202]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 2 0.0000 0.0000 0.0061 1
C C1 2 0.0000 0.5000 0.1192 1
O O2 4 0.0000 0.1856 0.0032 1
O O3 4 0.2358 0.5000 0.9898 1
O O4 2 0.0000 0.5000 0.4195 1
] | 2.286 | 0.0 | 0.4851 | 0.0 |
MP | LiZnPO4 | data_[Li32Zn32P32O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.4822]
_cell_length_b [9.8799]
_cell_length_c [17.3376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9364]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiZnPO4]
_chemical_formula_sum '[Li32 Zn32 P32 O128]'
_cell_volume [2796.8869]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1766 0.2172 0.9117 1
Li Li1 4 0.2122 0.6934 0.9103 1
Li Li2 4 0.2152 0.4317 0.6610 1
Li Li3 4 0.2446 0.9608 0.6610 1
Li Li4 4 0.4303 0.0349 0.4136 1
Li Li5 4 0.4558 0.4368 0.9110 1
Li Li6 4 0.4652 0.3208 0.1607 1
Li Li7 4 0.4967 0.2106 0.6621 1
Zn Zn8 4 0.0512 0.2866 0.5358 1
Zn Zn9 4 0.0836 0.1830 0.0361 1
Zn Zn10 4 0.0903 0.0620 0.2857 1
Zn Zn11 4 0.1159 0.4663 0.7851 1
Zn Zn12 4 0.3016 0.4639 0.0357 1
Zn Zn13 4 0.3324 0.0696 0.5367 1
Zn Zn14 4 0.3382 0.1890 0.7853 1
Zn Zn15 4 0.3692 0.2862 0.2858 1
P P16 4 0.1191 0.4696 0.9732 1
P P17 4 0.1464 0.0620 0.4743 1
P P18 4 0.1490 0.1888 0.7226 1
P P19 4 0.1798 0.2833 0.2242 1
P P20 4 0.3669 0.2163 0.9731 1
P P21 4 0.3983 0.3122 0.4755 1
P P22 4 0.4011 0.4380 0.7224 1
P P23 4 0.4276 0.0329 0.2242 1
O O24 4 0.0049 0.4715 0.2127 1
O O25 4 0.0424 0.4678 0.4847 1
O O26 4 0.0688 0.1492 0.4609 1
O O27 4 0.0752 0.0901 0.7055 1
O O28 4 0.1019 0.2490 0.1478 1
O O29 4 0.1045 0.3144 0.9591 1
O O30 4 0.1303 0.0271 0.8959 1
O O31 4 0.1335 0.2857 0.6479 1
O O32 4 0.1366 0.4676 0.3989 1
O O33 4 0.1584 0.2788 0.7992 1
O O34 4 0.1642 0.9645 0.5495 1
O O35 4 0.1658 0.2197 0.3006 1
O O36 4 0.1903 0.4387 0.2376 1
O O37 4 0.1961 0.4984 0.0516 1
O O38 4 0.2223 0.1549 0.4900 1
O O39 4 0.2280 0.8964 0.2387 1
O O40 4 0.2572 0.2251 0.2123 1
O O41 4 0.2906 0.2806 0.9849 1
O O42 4 0.3207 0.6000 0.9605 1
O O43 4 0.3268 0.3419 0.7062 1
O O44 4 0.3501 0.0009 0.1472 1
O O45 4 0.3540 0.9388 0.4604 1
O O46 4 0.3813 0.2749 0.8960 1
O O47 4 0.3841 0.2208 0.3985 1
O O48 4 0.3848 0.4646 0.1477 1
O O49 4 0.4123 0.0293 0.8000 1
O O50 4 0.4141 0.2168 0.5512 1
O O51 4 0.4142 0.4725 0.3005 1
O O52 4 0.4408 0.1879 0.2371 1
O O53 4 0.4446 0.2502 0.0497 1
O O54 4 0.4741 0.5949 0.9907 1
O O55 4 0.4799 0.3521 0.7380 1
] | 4.259 | 0.001 | 0.6332 | 0.0024 |
MP | CrSi7N10 | data_[Cr2Si14N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.7359]
_cell_length_b [6.9053]
_cell_length_c [9.7103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1448]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CrSi7N10]
_chemical_formula_sum '[Cr2 Si14 N20]'
_cell_volume [437.9665]
_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 0.9279 0.0790 0.1533 1
Si Si1 2 0.1171 0.3987 0.0745 1
Si Si2 2 0.3002 0.3764 0.3842 1
Si Si3 2 0.3549 0.0195 0.0242 1
Si Si4 2 0.4850 0.3699 0.6884 1
Si Si5 2 0.5449 0.0197 0.3271 1
Si Si6 2 0.6602 0.3657 0.9908 1
Si Si7 2 0.8489 0.3792 0.3110 1
N N8 2 0.0774 0.4268 0.4376 1
N N9 2 0.1542 0.1588 0.0417 1
N N10 2 0.2895 0.4920 0.2251 1
N N11 2 0.3324 0.1312 0.3742 1
N N12 2 0.4504 0.1222 0.6759 1
N N13 2 0.4960 0.4618 0.5239 1
N N14 2 0.5688 0.1330 0.9772 1
N N15 2 0.7004 0.4202 0.8247 1
N N16 2 0.7493 0.1507 0.3051 1
N N17 2 0.8847 0.3790 0.1304 1
] | 0.676 | 0.185 | 0.2488 | 0.1474 |
MP | Na2UF6 | data_[Na2U1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [6.0763]
_cell_length_b [6.0763]
_cell_length_c [3.7347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Na2UF6]
_chemical_formula_sum '[Na2 U1 F6]'
_cell_volume [119.4172]
_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 2 0.3333 0.6667 0.4206 1
U U1 1 0.0000 0.0000 0.0000 1
F F2 3 0.0000 0.2486 0.5000 1
F F3 3 0.0000 0.6293 0.0000 1
] | 0.24 | 0.078 | 0.1235 | 0.0768 |
MP | Gd2(MoO4)3 | data_[Gd4Mo6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.5143]
_cell_length_b [7.5143]
_cell_length_c [10.8153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Gd2(MoO4)3]
_chemical_formula_sum '[Gd4 Mo6 O24]'
_cell_volume [610.6860]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.1874 0.3126 0.7382 1
Mo Mo1 4 0.2072 0.2928 0.3570 1
Mo Mo2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0038 0.7755 0.2984 1
O O4 8 0.0408 0.1892 0.9032 1
O O5 4 0.1268 0.6268 0.6896 1
O O6 4 0.1951 0.3049 0.5210 1
] | 1.324 | 0.001 | 0.3683 | 0.0024 |
MP | LiH2CN5 | data_[Li4H8C4N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8360]
_cell_length_b [10.7075]
_cell_length_c [7.1805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiH2CN5]
_chemical_formula_sum '[Li4 H8 C4 N20]'
_cell_volume [361.2146]
_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 0.2050 0.1156 0.6292 1
H H1 4 0.0913 0.1257 0.9690 1
H H2 4 0.1862 0.5496 0.6774 1
C C3 4 0.2193 0.7383 0.6811 1
N N4 4 0.0632 0.6285 0.6564 1
N N5 4 0.1154 0.6510 0.1090 1
N N6 4 0.3259 0.5684 0.1788 1
N N7 4 0.4552 0.1267 0.2136 1
N N8 4 0.4864 0.7498 0.7902 1
] | 4.201 | 0.003 | 0.6298 | 0.0058 |
MP | TbNbO4 | data_[Tb4Nb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.1928]
_cell_length_b [11.1665]
_cell_length_c [5.1658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.9681]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TbNbO4]
_chemical_formula_sum '[Tb4 Nb4 O16]'
_cell_volume [308.4953]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.1280 0.7500 1
Nb Nb1 4 0.0000 0.3913 0.2500 1
O O2 8 0.1597 0.2899 0.1594 1
O O3 8 0.2497 0.4673 0.7006 1
] | 3.512 | 0.0 | 0.586 | 0.0 |
MP | CrPC5Br3O5 | data_[Cr2P2C10Br6O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7938]
_cell_length_b [6.9141]
_cell_length_c [13.8291]
_cell_angle_alpha [88.0189]
_cell_angle_beta [87.1800]
_cell_angle_gamma [87.7822]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CrPC5Br3O5]
_chemical_formula_sum '[Cr2 P2 C10 Br6 O10]'
_cell_volume [647.9778]
_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 0.2211 0.7800 0.6727 1
P P1 2 0.3231 0.8155 0.8282 1
C C2 2 0.0211 0.0801 0.2939 1
C C3 2 0.1052 0.5415 0.7169 1
C C4 2 0.1231 0.7497 0.5477 1
C C5 2 0.3385 0.0168 0.6277 1
C C6 2 0.4648 0.6469 0.6340 1
Br Br7 2 0.1078 0.7372 0.9513 1
Br Br8 2 0.4026 0.1098 0.8722 1
Br Br9 2 0.4138 0.3658 0.1258 1
O O10 2 0.0327 0.3992 0.7438 1
O O11 2 0.0585 0.7349 0.4725 1
O O12 2 0.1699 0.9976 0.2770 1
O O13 2 0.3862 0.4276 0.3908 1
O O14 2 0.4099 0.1581 0.5983 1
] | 2.243 | 0.541 | 0.4808 | 0.3114 |
MP | Li4Cr3(CO3)6 | data_[Li4Cr3C6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7087]
_cell_length_b [6.0669]
_cell_length_c [12.0805]
_cell_angle_alpha [100.5413]
_cell_angle_beta [90.0361]
_cell_angle_gamma [112.6521]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Cr3(CO3)6]
_chemical_formula_sum '[Li4 Cr3 C6 O18]'
_cell_volume [312.1480]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2425 0.4982 0.9286 1
Li Li1 2 0.3993 0.8070 0.3875 1
Cr Cr2 2 0.3351 0.6720 0.6682 1
Cr Cr3 1 0.0000 0.0000 0.0000 1
C C4 2 0.1196 0.2454 0.4703 1
C C5 2 0.2183 0.4290 0.1989 1
C C6 2 0.4560 0.9036 0.1372 1
O O7 2 0.0566 0.3476 0.5658 1
O O8 2 0.0602 0.5734 0.7935 1
O O9 2 0.0849 0.8455 0.6143 1
O O10 2 0.2409 0.8003 0.0540 1
O O11 2 0.2780 0.1053 0.8729 1
O O12 2 0.3118 0.3750 0.1030 1
O O13 2 0.3869 0.2250 0.4623 1
O O14 2 0.3914 0.0090 0.2333 1
O O15 2 0.3998 0.4989 0.2918 1
] | 0.654 | 0.05 | 0.2437 | 0.0544 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.