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 | Ti5Bi4(PbO9)2 | data_[Ti20Bi16Pb8O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.5608]
_cell_length_b [49.7990]
_cell_length_c [5.5254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0616]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ti5Bi4(PbO9)2]
_chemical_formula_sum '[Ti20 Bi16 Pb8 O72]'
_cell_volume [1529.8470]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.2213 0.1675 0.4892 1
Ti Ti1 4 0.2260 0.4198 0.4885 1
Ti Ti2 4 0.2318 0.2496 0.4976 1
Ti Ti3 4 0.2356 0.3334 0.4900 1
Ti Ti4 4 0.2413 0.0800 0.4998 1
Bi Bi5 4 0.2624 0.4748 0.0252 1
Bi Bi6 4 0.2644 0.0253 0.9697 1
Bi Bi7 4 0.2724 0.3818 0.9761 1
Bi Bi8 4 0.2779 0.2065 0.9806 1
Pb Pb9 4 0.2461 0.2914 0.9897 1
Pb Pb10 4 0.2466 0.1229 0.9944 1
O O11 4 0.1773 0.1300 0.4667 1
O O12 4 0.1797 0.2900 0.4636 1
O O13 4 0.1963 0.2099 0.5692 1
O O14 4 0.2157 0.4550 0.4499 1
O O15 4 0.2188 0.3700 0.5598 1
O O16 4 0.2256 0.0449 0.5490 1
O O17 4 0.4076 0.3345 0.2121 1
O O18 4 0.4089 0.8322 0.2961 1
O O19 4 0.4458 0.7543 0.7550 1
O O20 4 0.4472 0.2534 0.7621 1
O O21 4 0.4562 0.5854 0.2666 1
O O22 4 0.4662 0.4102 0.2515 1
O O23 4 0.4689 0.0852 0.2515 1
O O24 4 0.4701 0.1729 0.2791 1
O O25 4 0.4727 0.9092 0.2498 1
O O26 4 0.4858 0.3243 0.7169 1
O O27 4 0.4978 0.4990 0.7552 1
O O28 4 0.4989 0.0008 0.2448 1
] | 2.167 | 0.016 | 0.473 | 0.0221 |
MP | BaV6O11 | data_[Ba4V24O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.8952]
_cell_length_b [10.3478]
_cell_length_c [13.5521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaV6O11]
_chemical_formula_sum '[Ba4 V24 O44]'
_cell_volume [826.7069]
_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 0.3350 0.2481 1
V V1 8 0.2394 0.2495 0.4962 1
V V2 4 0.0000 0.0028 0.8515 1
V V3 4 0.0000 0.0048 0.1414 1
V V4 4 0.0000 0.3314 0.7459 1
V V5 4 0.0000 0.4989 0.9973 1
O O6 8 0.2251 0.0718 0.2457 1
O O7 8 0.2374 0.4105 0.4185 1
O O8 8 0.2480 0.4104 0.0775 1
O O9 4 0.0000 0.1448 0.7442 1
O O10 4 0.0000 0.1628 0.0785 1
O O11 4 0.0000 0.1720 0.4141 1
O O12 4 0.0000 0.3270 0.9159 1
O O13 4 0.0000 0.3316 0.5830 1
] | 0.421 | 0.037 | 0.1828 | 0.0429 |
MP | K2GaPCO7 | data_[K4Ga2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
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 [5.4879]
_cell_length_b [6.7537]
_cell_length_c [9.6812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2GaPCO7]
_chemical_formula_sum '[K4 Ga2 P2 C2 O14]'
_cell_volume [358.7974]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2434 0.5257 0.2409 1
Ga Ga1 2 0.2332 0.7500 0.6419 1
P P2 2 0.2773 0.2500 0.5654 1
C C3 2 0.2706 0.7500 0.8966 1
O O4 4 0.2394 0.0622 0.6546 1
O O5 2 0.0606 0.7500 0.8288 1
O O6 2 0.0991 0.2500 0.4386 1
O O7 2 0.2931 0.7500 0.0248 1
O O8 2 0.4508 0.7500 0.4861 1
O O9 2 0.4571 0.7500 0.8099 1
] | 3.853 | 0.027 | 0.6086 | 0.0335 |
MP | NaNbO3 | data_[Na8Nb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.6449]
_cell_length_b [5.5665]
_cell_length_c [15.9342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [NaNbO3]
_chemical_formula_sum '[Na8 Nb8 O24]'
_cell_volume [500.6893]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2184 0.7599 0.6236 1
Na Na1 4 0.2240 0.7551 0.3714 1
Nb Nb2 4 0.2287 0.2516 0.4977 1
Nb Nb3 4 0.2418 0.2583 0.7473 1
O O4 4 0.0154 0.9686 0.2384 1
O O5 4 0.0258 0.9632 0.0233 1
O O6 4 0.0458 0.5340 0.7728 1
O O7 4 0.0485 0.5415 0.4893 1
O O8 4 0.2249 0.3186 0.1302 1
O O9 4 0.2478 0.1835 0.3804 1
] | 2.41 | 0.002 | 0.4971 | 0.0042 |
MP | Ba2SnHg | data_[Ba8Sn4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5177]
_cell_length_b [8.5177]
_cell_length_c [8.5177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2SnHg]
_chemical_formula_sum '[Ba8 Sn4 Hg4]'
_cell_volume [617.9673]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.0000 0.0000 0.5000 1
] | 0.037 | 0.0 | 0.0298 | 0.0 |
MP | Li7Zr3Nb(TeO6)4 | data_[Li14Zr6Nb2Te8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2661]
_cell_length_b [5.5357]
_cell_length_c [34.7106]
_cell_angle_alpha [92.4340]
_cell_angle_beta [90.0030]
_cell_angle_gamma [118.3649]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Zr3Nb(TeO6)4]
_chemical_formula_sum '[Li14 Zr6 Nb2 Te8 O48]'
_cell_volume [889.3491]
_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 0.0155 0.0359 0.9094 1
Li Li1 1 0.0615 0.1230 0.0942 1
Li Li2 1 0.1394 0.2794 0.2857 1
Li Li3 1 0.1886 0.3766 0.4719 1
Li Li4 1 0.2645 0.5290 0.6615 1
Li Li5 1 0.3896 0.7808 0.0343 1
Li Li6 1 0.4379 0.8761 0.2215 1
Li Li7 1 0.5145 0.0295 0.4108 1
Li Li8 1 0.5630 0.1262 0.5970 1
Li Li9 1 0.6445 0.2814 0.7859 1
Li Li10 1 0.7642 0.5281 0.1600 1
Li Li11 1 0.8136 0.6266 0.3468 1
Li Li12 1 0.8895 0.7795 0.5358 1
Li Li13 1 0.9351 0.8746 0.7229 1
Zr Zr14 1 0.1283 0.2555 0.3755 1
Zr Zr15 1 0.2523 0.5091 0.7519 1
Zr Zr16 1 0.3787 0.7552 0.1249 1
Zr Zr17 1 0.5033 0.0056 0.5006 1
Zr Zr18 1 0.7530 0.5053 0.2503 1
Zr Zr19 1 0.8780 0.7559 0.6257 1
Nb Nb20 1 0.0050 0.0041 0.9976 1
Nb Nb21 1 0.6273 0.2590 0.8748 1
Te Te22 1 0.0623 0.1252 0.1871 1
Te Te23 1 0.1874 0.3759 0.5627 1
Te Te24 1 0.3200 0.6318 0.9370 1
Te Te25 1 0.4374 0.8756 0.3126 1
Te Te26 1 0.5622 0.1265 0.6880 1
Te Te27 1 0.6857 0.3773 0.0609 1
Te Te28 1 0.8124 0.6258 0.4377 1
Te Te29 1 0.9480 0.8810 0.8139 1
O O30 1 0.0233 0.4444 0.8967 1
O O31 1 0.0596 0.7614 0.4831 1
O O32 1 0.0651 0.3086 0.9671 1
O O33 1 0.0834 0.9133 0.4063 1
O O34 1 0.1101 0.8305 0.9527 1
O O35 1 0.1104 0.6497 0.7976 1
O O36 1 0.1516 0.5605 0.3396 1
O O37 1 0.1896 0.7074 0.2664 1
O O38 1 0.1981 0.0256 0.8596 1
O O39 1 0.2138 0.1675 0.7826 1
O O40 1 0.2305 0.0745 0.3262 1
O O41 1 0.2392 0.8920 0.1731 1
O O42 1 0.2765 0.8103 0.7150 1
O O43 1 0.3098 0.2604 0.2326 1
O O44 1 0.3147 0.9600 0.6419 1
O O45 1 0.3336 0.4138 0.1560 1
O O46 1 0.3591 0.3282 0.7024 1
O O47 1 0.3654 0.1441 0.5488 1
O O48 1 0.4009 0.1895 0.0182 1
O O49 1 0.4124 0.0642 0.0894 1
O O50 1 0.4346 0.5119 0.6082 1
O O51 1 0.4581 0.6631 0.5313 1
O O52 1 0.4787 0.5736 0.0753 1
O O53 1 0.4813 0.3985 0.9185 1
O O54 1 0.5265 0.3106 0.4646 1
O O55 1 0.5649 0.4578 0.3915 1
O O56 1 0.5718 0.7749 0.9824 1
O O57 1 0.5840 0.9263 0.9071 1
O O58 1 0.6056 0.8246 0.4512 1
O O59 1 0.6153 0.6436 0.2986 1
O O60 1 0.6825 0.5557 0.8429 1
O O61 1 0.6847 0.0113 0.3580 1
O O62 1 0.6859 0.7174 0.7696 1
O O63 1 0.7083 0.1634 0.2812 1
O O64 1 0.7410 0.8956 0.6742 1
O O65 1 0.7420 0.0835 0.8297 1
O O66 1 0.7769 0.8106 0.2143 1
O O67 1 0.8101 0.2614 0.7338 1
O O68 1 0.8164 0.9563 0.1407 1
O O69 1 0.8329 0.4139 0.6567 1
O O70 1 0.8548 0.3236 0.2008 1
O O71 1 0.8602 0.1431 0.0443 1
O O72 1 0.9012 0.0603 0.5897 1
O O73 1 0.9382 0.5080 0.1059 1
O O74 1 0.9400 0.2081 0.5165 1
O O75 1 0.9552 0.6762 0.0309 1
O O76 1 0.9805 0.5750 0.5764 1
O O77 1 0.9905 0.3939 0.4237 1
] | 1.901 | 0.017 | 0.444 | 0.0232 |
MP | LiFe5(P2O7)4 | data_[Li2Fe10P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4584]
_cell_length_b [10.7287]
_cell_length_c [12.7260]
_cell_angle_alpha [85.2679]
_cell_angle_beta [73.2009]
_cell_angle_gamma [64.0150]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFe5(P2O7)4]
_chemical_formula_sum '[Li2 Fe10 P16 O56]'
_cell_volume [1109.8400]
_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 0.5000 0.5000 0.0000 1
Li Li1 1 0.5000 0.5000 0.5000 1
Fe Fe2 2 0.0897 0.2861 0.3785 1
Fe Fe3 2 0.0970 0.2980 0.8915 1
Fe Fe4 2 0.1792 0.0121 0.7427 1
Fe Fe5 2 0.4847 0.2511 0.4341 1
Fe Fe6 2 0.4868 0.7594 0.0723 1
P P7 2 0.1647 0.7046 0.2065 1
P P8 2 0.1887 0.5446 0.4033 1
P P9 2 0.2014 0.7083 0.7078 1
P P10 2 0.2100 0.5449 0.9019 1
P P11 2 0.2930 0.0488 0.4640 1
P P12 2 0.3027 0.0378 0.9536 1
P P13 2 0.4369 0.1941 0.6894 1
P P14 2 0.4516 0.1930 0.1904 1
O O15 2 0.0411 0.8534 0.2535 1
O O16 2 0.0674 0.6703 0.7017 1
O O17 2 0.0730 0.6296 0.1815 1
O O18 2 0.0767 0.6686 0.4826 1
O O19 2 0.0806 0.6747 0.9720 1
O O20 2 0.1054 0.4622 0.3794 1
O O21 2 0.1303 0.8564 0.7577 1
O O22 2 0.1316 0.4586 0.8744 1
O O23 2 0.1412 0.0849 0.4277 1
O O24 2 0.1635 0.0527 0.9036 1
O O25 2 0.2552 0.6140 0.2937 1
O O26 2 0.2674 0.1908 0.7389 1
O O27 2 0.2754 0.2259 0.2468 1
O O28 2 0.2847 0.1867 0.9682 1
O O29 2 0.2918 0.5989 0.7893 1
O O30 2 0.3077 0.9655 0.5699 1
O O31 2 0.3095 0.6983 0.1096 1
O O32 2 0.3096 0.1849 0.4725 1
O O33 2 0.3214 0.9520 0.0541 1
O O34 2 0.3364 0.6836 0.5996 1
O O35 2 0.3483 0.4521 0.4333 1
O O36 2 0.3566 0.4526 0.9452 1
O O37 2 0.4460 0.2890 0.5940 1
O O38 2 0.4480 0.8165 0.7286 1
O O39 2 0.4507 0.9606 0.3657 1
O O40 2 0.4711 0.9653 0.8581 1
O O41 2 0.4791 0.2791 0.0913 1
O O42 2 0.4967 0.7798 0.2228 1
] | 2.007 | 0.043 | 0.4559 | 0.0483 |
MP | ZnSiN2 | data_[Zn8Si8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.5268]
_cell_length_b [11.6275]
_cell_length_c [5.6380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [ZnSiN2]
_chemical_formula_sum '[Zn8 Si8 N16]'
_cell_volume [362.3177]
_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
[
Zn Zn0 8 0.0000 0.1715 0.4290 1
Si Si1 8 0.0000 0.0797 0.8657 1
N N2 8 0.0000 0.0682 0.1699 1
N N3 8 0.2500 0.1578 0.7500 1
] | 0.489 | 0.46 | 0.2021 | 0.2799 |
MP | FeHO2 | data_[Fe1H1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.0721]
_cell_length_b [3.0721]
_cell_length_c [4.7954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [FeHO2]
_chemical_formula_sum '[Fe1 H1 O2]'
_cell_volume [39.1938]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.3333 0.6667 0.0014 1
H H1 1 0.6667 0.3333 0.4478 1
O O2 1 0.0000 0.0000 0.8174 1
O O3 1 0.6667 0.3333 0.2436 1
] | 2.119 | 0.077 | 0.468 | 0.076 |
MP | BaCrO4 | data_[Ba4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2084]
_cell_length_b [5.6865]
_cell_length_c [7.4600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaCrO4]
_chemical_formula_sum '[Ba4 Cr4 O16]'
_cell_volume [390.6303]
_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 0.1835 0.2500 0.1548 1
Cr Cr1 4 0.0564 0.2500 0.6923 1
O O2 8 0.0805 0.0110 0.8200 1
O O3 4 0.1116 0.7500 0.3859 1
O O4 4 0.1794 0.2500 0.5301 1
] | 2.97 | 0.0 | 0.5458 | 0.0 |
MP | Gd2ZnTe2(SO7)2 | data_[Gd2Zn1Te2S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3323]
_cell_length_b [7.9902]
_cell_length_c [8.2437]
_cell_angle_alpha [63.8646]
_cell_angle_beta [73.3830]
_cell_angle_gamma [85.3475]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Gd2ZnTe2(SO7)2]
_chemical_formula_sum '[Gd2 Zn1 Te2 S2 O14]'
_cell_volume [301.7456]
_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
[
Gd Gd0 2 0.0818 0.2526 0.0151 1
Zn Zn1 1 0.0000 0.0000 0.5000 1
Te Te2 2 0.4838 0.7293 0.6602 1
S S3 2 0.2382 0.7527 0.2526 1
O O4 2 0.1128 0.5919 0.2551 1
O O5 2 0.1293 0.7693 0.4310 1
O O6 2 0.1779 0.9216 0.0905 1
O O7 2 0.2495 0.9243 0.6654 1
O O8 2 0.2508 0.5621 0.8923 1
O O9 2 0.2784 0.1934 0.2495 1
O O10 2 0.4742 0.2668 0.7799 1
] | 0.312 | 0.0 | 0.1488 | 0.0 |
MP | Al2SnCl6O | data_[Al8Sn4Cl24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Sn 1.9600 1.4500 0.8300
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 [9.5782]
_cell_length_b [12.6286]
_cell_length_c [12.8273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.3858]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al2SnCl6O]
_chemical_formula_sum '[Al8 Sn4 Cl24 O4]'
_cell_volume [1164.1186]
_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 0.0466 0.5074 0.9226 1
Al Al1 4 0.3646 0.1082 0.7255 1
Sn Sn2 4 0.2197 0.0228 0.2035 1
Cl Cl3 4 0.0107 0.6335 0.5322 1
Cl Cl4 4 0.0497 0.5970 0.2446 1
Cl Cl5 4 0.2273 0.6218 0.9457 1
Cl Cl6 4 0.3273 0.2227 0.8269 1
Cl Cl7 4 0.4433 0.0179 0.1309 1
Cl Cl8 4 0.4848 0.1669 0.6431 1
O O9 4 0.1433 0.0514 0.5880 1
] | 3.987 | 0.0 | 0.617 | 0.0 |
MP | Na2Te2As | data_[Na16Te16As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.8061]
_cell_length_b [9.9158]
_cell_length_c [14.0841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Na2Te2As]
_chemical_formula_sum '[Na16 Te16 As8]'
_cell_volume [1229.8171]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0753 0.6255 0.8761 1
Na Na1 4 0.0881 0.1410 0.3701 1
Na Na2 4 0.1770 0.0606 0.0624 1
Na Na3 4 0.2318 0.2531 0.8086 1
Te Te4 4 0.0174 0.3411 0.9995 1
Te Te5 4 0.0835 0.9505 0.7925 1
Te Te6 4 0.1030 0.4592 0.2860 1
Te Te7 4 0.2364 0.7456 0.0669 1
As As8 4 0.0995 0.4745 0.5606 1
As As9 4 0.2260 0.3516 0.1345 1
] | 1.152 | 0.009 | 0.3412 | 0.014 |
MP | K2HfF6 | data_[K2Hf1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hf 1.3000 1.5500 0.8500
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.5204]
_cell_length_b [6.5204]
_cell_length_c [3.5002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [K2HfF6]
_chemical_formula_sum '[K2 Hf1 F6]'
_cell_volume [128.8797]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.5000 1
Hf Hf1 1 0.0000 0.0000 0.0000 1
F F2 3 0.0000 0.2164 0.5000 1
F F3 3 0.0000 0.6818 0.0000 1
] | 6.835 | 0.06 | 0.7522 | 0.0626 |
MP | Ba2CdN2 | data_[Ba4Cd2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2406]
_cell_length_b [4.2406]
_cell_length_c [13.8959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba2CdN2]
_chemical_formula_sum '[Ba4 Cd2 N4]'
_cell_volume [249.8858]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.3387 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
N N2 4 0.0000 0.0000 0.1495 1
] | 0.479 | 0.186 | 0.1993 | 0.1479 |
MP | Cs4UC3O11 | data_[Cs16U4C12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [C2/c]
_cell_length_a [11.7689]
_cell_length_b [9.7728]
_cell_length_c [13.1792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs4UC3O11]
_chemical_formula_sum '[Cs16 U4 C12 O44]'
_cell_volume [1513.6121]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1073 0.3274 0.0384 1
Cs Cs1 8 0.1853 0.1674 0.3459 1
U U2 4 0.0000 0.1846 0.7500 1
C C3 8 0.1165 0.0392 0.5948 1
C C4 4 0.0000 0.4828 0.7500 1
O O5 8 0.0380 0.4094 0.6750 1
O O6 8 0.0594 0.0251 0.1638 1
O O7 8 0.0939 0.1716 0.5884 1
O O8 8 0.1426 0.1845 0.8163 1
O O9 8 0.1885 0.0189 0.0415 1
O O10 4 0.0000 0.3874 0.2500 1
] | 2.084 | 0.0 | 0.4643 | 0.0 |
MP | Na6Ni3B9P6H3O38 | data_[Na12Ni6B18P12H6O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [11.8121]
_cell_length_b [11.8121]
_cell_length_c [12.1990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Na6Ni3B9P6H3O38]
_chemical_formula_sum '[Na12 Ni6 B18 P12 H6 O76]'
_cell_volume [1474.0256]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0177 0.7193 0.5288 1
Na Na1 2 0.0000 0.0000 0.4853 1
Na Na2 2 0.3333 0.6667 0.3730 1
Na Na3 2 0.3333 0.6667 0.8809 1
Ni Ni4 6 0.0028 0.4989 0.7811 1
B B5 6 0.0382 0.7493 0.1323 1
B B6 6 0.0431 0.7470 0.9305 1
B B7 6 0.0882 0.5934 0.0355 1
P P8 6 0.1860 0.8031 0.7423 1
P P9 6 0.1875 0.8075 0.3162 1
H H10 6 0.1650 0.5059 0.1171 1
O O11 6 0.0591 0.6330 0.1324 1
O O12 6 0.0646 0.6303 0.9345 1
O O13 6 0.0818 0.8217 0.0309 1
O O14 6 0.0963 0.6666 0.6948 1
O O15 6 0.0991 0.3007 0.4129 1
O O16 6 0.1030 0.2970 0.6478 1
O O17 6 0.1057 0.6707 0.3661 1
O O18 6 0.1139 0.8368 0.2234 1
O O19 6 0.1178 0.8341 0.8400 1
O O20 6 0.1454 0.5158 0.0396 1
O O21 6 0.1675 0.4882 0.2731 1
O O22 6 0.1705 0.4902 0.7810 1
O O23 2 0.0000 0.0000 0.2825 1
O O24 2 0.3333 0.6667 0.5770 1
] | 0.765 | 0.076 | 0.2686 | 0.0752 |
MP | Tc3Se4I | data_[Tc12Se16I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6851]
_cell_length_b [12.2493]
_cell_length_c [11.4647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tc3Se4I]
_chemical_formula_sum '[Tc12 Se16 I4]'
_cell_volume [850.4249]
_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
[
Tc Tc0 4 0.0356 0.1421 0.9499 1
Tc Tc1 4 0.0411 0.0552 0.1611 1
Tc Tc2 4 0.3019 0.5226 0.5599 1
Se Se3 4 0.2176 0.7071 0.4555 1
Se Se4 4 0.2682 0.0660 0.8432 1
Se Se5 4 0.2961 0.6038 0.7595 1
Se Se6 4 0.3624 0.1618 0.1655 1
I I7 4 0.1106 0.1340 0.4081 1
] | 0.984 | 0.0 | 0.312 | 0.0 |
MP | LiVO3 | data_[Li4V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.8234]
_cell_length_b [9.0017]
_cell_length_c [4.9786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiVO3]
_chemical_formula_sum '[Li4 V4 O12]'
_cell_volume [209.7965]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1500 0.0000 1
V V1 4 0.0000 0.3415 0.5000 1
O O2 8 0.2445 0.6998 0.2732 1
O O3 4 0.1997 0.5000 0.7119 1
] | 0.0 | 0.083 | 0.0 | 0.0805 |
MP | K2Al2Sb3 | data_[K16Al16Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.9364]
_cell_length_b [7.3462]
_cell_length_c [16.9084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5417]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Al2Sb3]
_chemical_formula_sum '[K16 Al16 Sb24]'
_cell_volume [1855.1948]
_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 0.0750 0.5316 0.8902 1
K K1 4 0.1412 0.0298 0.9930 1
K K2 4 0.3499 0.5488 0.9820 1
K K3 4 0.4434 0.0553 0.8945 1
Al Al4 4 0.0941 0.2101 0.7306 1
Al Al5 4 0.1843 0.7342 0.6790 1
Al Al6 4 0.3126 0.2164 0.6734 1
Al Al7 4 0.4051 0.7393 0.7388 1
Sb Sb8 4 0.0289 0.5360 0.6764 1
Sb Sb9 4 0.1647 0.0497 0.5992 1
Sb Sb10 4 0.2463 0.2213 0.8220 1
Sb Sb11 4 0.2527 0.6752 0.3248 1
Sb Sb12 4 0.3284 0.5559 0.6140 1
Sb Sb13 4 0.4751 0.0429 0.6674 1
] | 1.338 | 0.0 | 0.3704 | 0.0 |
MP | NaSb(OF2)2 | data_[Na4Sb4O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.4998]
_cell_length_b [9.4095]
_cell_length_c [9.8708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NaSb(OF2)2]
_chemical_formula_sum '[Na4 Sb4 O8 F16]'
_cell_volume [510.7945]
_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 0.4963 0.4923 0.0016 1
Sb Sb1 4 0.4896 0.1618 0.2498 1
O O2 4 0.1854 0.1911 0.8428 1
O O3 4 0.2990 0.3148 0.6512 1
F F4 4 0.1361 0.4826 0.8674 1
F F5 4 0.2101 0.1628 0.3668 1
F F6 4 0.3409 0.3087 0.1364 1
F F7 4 0.3444 0.0203 0.1337 1
] | 0.515 | 0.303 | 0.2091 | 0.2102 |
MP | SrV2ZnO7 | data_[Sr4V8Zn4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5973]
_cell_length_b [6.7728]
_cell_length_c [13.6243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6255]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrV2ZnO7]
_chemical_formula_sum '[Sr4 V8 Zn4 O28]'
_cell_volume [621.1247]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2312 0.1494 0.4763 1
V V1 4 0.2174 0.6562 0.4615 1
V V2 4 0.3060 0.5887 0.7204 1
Zn Zn3 4 0.2104 0.1078 0.7329 1
O O4 4 0.0177 0.6761 0.9200 1
O O5 4 0.1699 0.6976 0.1942 1
O O6 4 0.2025 0.0285 0.8710 1
O O7 4 0.2284 0.0891 0.2819 1
O O8 4 0.2525 0.5067 0.5802 1
O O9 4 0.4151 0.6960 0.9944 1
O O10 4 0.4411 0.1310 0.6994 1
] | 2.852 | 0.001 | 0.5363 | 0.0024 |
MP | NaBr | data_[Na4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0276]
_cell_length_b [6.0276]
_cell_length_c [6.0276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaBr]
_chemical_formula_sum '[Na4 Br4]'
_cell_volume [218.9941]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Br Br1 4 0.0000 0.0000 0.5000 1
] | 4.09 | 0.0 | 0.6232 | 0.0 |
MP | Rb5SiAs3 | data_[Rb20Si4As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.4296]
_cell_length_b [5.7228]
_cell_length_c [15.8782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb5SiAs3]
_chemical_formula_sum '[Rb20 Si4 As12]'
_cell_volume [1311.2014]
_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 0.0524 0.2500 0.3526 1
Rb Rb1 4 0.0671 0.2500 0.0581 1
Rb Rb2 4 0.1128 0.2500 0.8189 1
Rb Rb3 4 0.1497 0.7500 0.4614 1
Rb Rb4 4 0.2233 0.7500 0.7147 1
Si Si5 4 0.2388 0.7500 0.0755 1
As As6 4 0.1019 0.2500 0.5969 1
As As7 4 0.1350 0.7500 0.1882 1
As As8 4 0.1874 0.7500 0.9369 1
] | 0.765 | 0.0 | 0.2686 | 0.0 |
MP | K3CuB2P4H3O17 | data_[K12Cu4B8P16H12O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
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 [P2_1/c]
_cell_length_a [9.7017]
_cell_length_b [17.8410]
_cell_length_c [9.4910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0597]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3CuB2P4H3O17]
_chemical_formula_sum '[K12 Cu4 B8 P16 H12 O68]'
_cell_volume [1522.5176]
_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 0.0158 0.6312 0.4447 1
K K1 4 0.3721 0.1309 0.5360 1
K K2 4 0.4567 0.1120 0.0983 1
Cu Cu3 4 0.0259 0.6677 0.0633 1
B B4 4 0.0111 0.5867 0.7930 1
B B5 4 0.2767 0.5916 0.0074 1
P P6 4 0.1417 0.2195 0.7770 1
P P7 4 0.2038 0.5223 0.2301 1
P P8 4 0.2469 0.5187 0.7435 1
P P9 4 0.3492 0.7408 0.1065 1
H H10 4 0.2707 0.7404 0.3480 1
H H11 4 0.2969 0.5345 0.5253 1
H H12 4 0.3922 0.2226 0.8327 1
O O13 4 0.0651 0.1485 0.8151 1
O O14 4 0.0761 0.2083 0.3109 1
O O15 4 0.0775 0.5374 0.7089 1
O O16 4 0.0982 0.0463 0.6613 1
O O17 4 0.1157 0.5939 0.2265 1
O O18 4 0.1235 0.6182 0.9318 1
O O19 4 0.1291 0.2171 0.6110 1
O O20 4 0.2154 0.7480 0.6510 1
O O21 4 0.2722 0.0641 0.2441 1
O O22 4 0.2921 0.5613 0.6226 1
O O23 4 0.2929 0.5304 0.1211 1
O O24 4 0.3107 0.2156 0.8849 1
O O25 4 0.3144 0.5042 0.3900 1
O O26 4 0.3270 0.7177 0.4508 1
O O27 4 0.3371 0.5603 0.8966 1
O O28 4 0.3769 0.6542 0.0855 1
O O29 4 0.4952 0.7298 0.7227 1
] | 0.848 | 0.0 | 0.2858 | 0.0 |
MP | AlH3 | data_[Al6H18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.4688]
_cell_length_b [4.4688]
_cell_length_c [11.8434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [AlH3]
_chemical_formula_sum '[Al6 H18]'
_cell_volume [204.8291]
_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
[
Al Al0 6 0.0000 0.0000 0.0000 1
H H1 18 0.0000 0.3714 0.2500 1
] | 2.198 | 0.0 | 0.4762 | 0.0 |
MP | Ga2H6(SeO4)3 | data_[Ga12H36Se18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [9.3893]
_cell_length_b [9.3893]
_cell_length_c [20.1191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ga2H6(SeO4)3]
_chemical_formula_sum '[Ga12 H36 Se18 O72]'
_cell_volume [1536.0404]
_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
[
Ga Ga0 6 0.0000 0.0000 0.1231 1
Ga Ga1 6 0.0000 0.0000 0.3589 1
H H2 18 0.1116 0.3669 0.5771 1
H H3 18 0.1934 0.1044 0.9662 1
Se Se4 18 0.0547 0.5628 0.9101 1
O O5 18 0.0382 0.1962 0.3095 1
O O6 18 0.0407 0.8476 0.6772 1
O O7 18 0.1842 0.7145 0.7327 1
O O8 18 0.1857 0.0459 0.9245 1
] | 4.041 | 0.006 | 0.6203 | 0.0101 |
MP | SmZr6(PO4)9 | data_[Sm2Zr12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [8.9314]
_cell_length_b [8.9314]
_cell_length_c [23.1771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [SmZr6(PO4)9]
_chemical_formula_sum '[Sm2 Zr12 P18 O72]'
_cell_volume [1601.1348]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.0000 0.0000 0.0000 1
Zr Zr1 4 0.0000 0.0000 0.1501 1
Zr Zr2 4 0.3333 0.6667 0.5266 1
Zr Zr3 4 0.3333 0.6667 0.8131 1
P P4 12 0.0532 0.3739 0.4207 1
P P5 6 0.0000 0.2922 0.7500 1
O O6 12 0.0069 0.1775 0.4195 1
O O7 12 0.0309 0.2052 0.6964 1
O O8 12 0.1163 0.4933 0.0728 1
O O9 12 0.1441 0.4646 0.3646 1
O O10 12 0.1591 0.4683 0.7604 1
O O11 12 0.1728 0.4530 0.4731 1
] | 3.711 | 0.006 | 0.5994 | 0.0101 |
MP | Rb2Mo(O2F)2 | data_[Rb8Mo4O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.2887]
_cell_length_b [14.5873]
_cell_length_c [7.1276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Rb2Mo(O2F)2]
_chemical_formula_sum '[Rb8 Mo4 O16 F8]'
_cell_volume [653.8470]
_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 0.0541 0.2500 1
Rb Rb1 4 0.0000 0.2674 0.7500 1
Mo Mo2 4 0.0000 0.3909 0.2500 1
O O3 16 0.2291 0.3860 0.0790 1
F F4 4 0.0000 0.2516 0.2500 1
F F5 4 0.0000 0.4739 0.7500 1
] | 0.622 | 0.252 | 0.2361 | 0.1845 |
MP | Ti3NbCu2(PO4)6 | data_[Ti9Nb3Cu6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7223]
_cell_length_b [8.7223]
_cell_length_c [21.3000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3NbCu2(PO4)6]
_chemical_formula_sum '[Ti9 Nb3 Cu6 P18 O72]'
_cell_volume [1403.3666]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 0.0000 0.0000 0.1424 1
Ti Ti1 3 0.0000 0.0000 0.3583 1
Ti Ti2 3 0.0000 0.0000 0.6425 1
Nb Nb3 3 0.0000 0.0000 0.8588 1
Cu Cu4 3 0.0000 0.0000 0.0024 1
Cu Cu5 3 0.0000 0.0000 0.5000 1
P P6 9 0.0051 0.7153 0.2504 1
P P7 9 0.0400 0.3733 0.4153 1
O O8 9 0.0068 0.1921 0.6904 1
O O9 9 0.0070 0.8156 0.1906 1
O O10 9 0.0227 0.1888 0.4177 1
O O11 9 0.0238 0.8303 0.9188 1
O O12 9 0.1450 0.4715 0.4754 1
O O13 9 0.1491 0.6721 0.9763 1
O O14 9 0.1677 0.4783 0.7483 1
O O15 9 0.1684 0.6915 0.2487 1
] | 0.008 | 0.061 | 0.0088 | 0.0635 |
MP | Mg30ZnCrO32 | data_[Mg30Zn1Cr1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5534]
_cell_length_b [8.5534]
_cell_length_c [8.4921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30ZnCrO32]
_chemical_formula_sum '[Mg30 Zn1 Cr1 O32]'
_cell_volume [621.2971]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2498 0.2498 1
Mg Mg1 8 0.2479 0.5000 0.2496 1
Mg Mg2 4 0.2493 0.2493 0.0000 1
Mg Mg3 4 0.2499 0.2499 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Zn Zn8 1 0.0000 0.0000 0.0000 1
Cr Cr9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2502 0.2502 0.2498 1
O O11 4 0.0000 0.2502 0.5000 1
O O12 4 0.0000 0.2521 0.0000 1
O O13 4 0.0000 0.5000 0.2520 1
O O14 4 0.2406 0.5000 0.0000 1
O O15 4 0.2511 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2539 1
O O17 2 0.5000 0.5000 0.2478 1
] | 0.667 | 0.041 | 0.2467 | 0.0465 |
MP | RbAuC2 | data_[Rb1Au1C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5810]
_cell_length_b [4.5810]
_cell_length_c [5.2415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [RbAuC2]
_chemical_formula_sum '[Rb1 Au1 C2]'
_cell_volume [109.9985]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.5000 1
Au Au1 1 0.0000 0.0000 0.0000 1
C C2 2 0.0000 0.0000 0.3809 1
] | 2.196 | 0.326 | 0.476 | 0.2213 |
MP | AlGaO3 | data_[Al4Ga4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.0095]
_cell_length_b [7.4480]
_cell_length_c [4.8892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlGaO3]
_chemical_formula_sum '[Al4 Ga4 O12]'
_cell_volume [182.4224]
_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 0.0000 0.0000 0.5000 1
Ga Ga1 4 0.0430 0.2500 0.9860 1
O O2 8 0.1855 0.5714 0.1810 1
O O3 4 0.0798 0.7500 0.6321 1
] | 3.076 | 0.108 | 0.5542 | 0.0985 |
MP | Ca2AlH10ClO8 | data_[Ca8Al4H40Cl4O32]
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
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1576]
_cell_length_b [5.6887]
_cell_length_c [16.1604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2AlH10ClO8]
_chemical_formula_sum '[Ca8 Al4 H40 Cl4 O32]'
_cell_volume [917.5440]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0942 0.2517 0.5383 1
Al Al1 4 0.2500 0.2500 0.0000 1
H H2 8 0.1074 0.3861 0.7234 1
H H3 8 0.1086 0.1079 0.7226 1
H H4 8 0.1117 0.4995 0.8823 1
H H5 8 0.1178 0.2151 0.1203 1
H H6 8 0.1486 0.0342 0.3810 1
Cl Cl7 4 0.0000 0.2516 0.2500 1
O O8 8 0.1053 0.4319 0.9367 1
O O9 8 0.1167 0.1537 0.0640 1
O O10 8 0.1389 0.2483 0.6961 1
O O11 8 0.2031 0.0349 0.4373 1
] | 4.45 | 0.012 | 0.6441 | 0.0176 |
MP | CrHg3O5 | data_[Cr8Hg24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.8199]
_cell_length_b [9.6383]
_cell_length_c [10.6802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [CrHg3O5]
_chemical_formula_sum '[Cr8 Hg24 O40]'
_cell_volume [1216.7201]
_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
[
Cr Cr0 4 0.1363 0.0525 0.0788 1
Cr Cr1 4 0.1436 0.5516 0.0792 1
Hg Hg2 4 0.0904 0.2452 0.5785 1
Hg Hg3 4 0.0939 0.5746 0.4108 1
Hg Hg4 4 0.0974 0.6610 0.7476 1
Hg Hg5 4 0.1145 0.8447 0.4027 1
Hg Hg6 4 0.1215 0.9318 0.7599 1
Hg Hg7 4 0.2476 0.2647 0.3289 1
O O8 4 0.0185 0.9948 0.0049 1
O O9 4 0.0247 0.5053 0.1587 1
O O10 4 0.0966 0.3422 0.4026 1
O O11 4 0.1091 0.1637 0.7584 1
O O12 4 0.1337 0.2225 0.0782 1
O O13 4 0.1375 0.4988 0.9279 1
O O14 4 0.1397 0.0015 0.2297 1
O O15 4 0.1477 0.7207 0.0797 1
O O16 4 0.2386 0.4936 0.6505 1
O O17 4 0.2459 0.0050 0.5010 1
] | 1.72 | 0.057 | 0.4224 | 0.0602 |
MP | K2MgFe(SiO3)8 | data_[K2Mg1Fe1Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
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 [P1]
_cell_length_a [5.2478]
_cell_length_b [9.1037]
_cell_length_c [10.9652]
_cell_angle_alpha [79.6952]
_cell_angle_beta [82.5140]
_cell_angle_gamma [89.8986]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2MgFe(SiO3)8]
_chemical_formula_sum '[K2 Mg1 Fe1 Si8 O24]'
_cell_volume [510.8903]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.2400 0.2551 0.5025 1
K K1 1 0.7402 0.7523 0.5021 1
Mg Mg2 1 0.5931 0.1425 0.0025 1
Fe Fe3 1 0.0556 0.6500 0.9989 1
Si Si4 1 0.1902 0.8745 0.7225 1
Si Si5 1 0.1910 0.5463 0.7242 1
Si Si6 1 0.2771 0.6328 0.2731 1
Si Si7 1 0.2939 0.9674 0.2792 1
Si Si8 1 0.6882 0.0451 0.7244 1
Si Si9 1 0.6895 0.3735 0.7258 1
Si Si10 1 0.7860 0.4687 0.2753 1
Si Si11 1 0.7907 0.1308 0.2795 1
O O12 1 0.0079 0.5413 0.3430 1
O O13 1 0.0195 0.0299 0.3415 1
O O14 1 0.1574 0.5240 0.8742 1
O O15 1 0.1612 0.8363 0.8736 1
O O16 1 0.2009 0.7247 0.6549 1
O O17 1 0.2157 0.2318 0.0907 1
O O18 1 0.2862 0.7860 0.3340 1
O O19 1 0.2902 0.2204 0.8880 1
O O20 1 0.2953 0.6609 0.1230 1
O O21 1 0.3483 0.0037 0.1293 1
O O22 1 0.4629 0.9664 0.6635 1
O O23 1 0.4640 0.4794 0.6657 1
O O24 1 0.5046 0.5269 0.3316 1
O O25 1 0.5180 0.0412 0.3456 1
O O26 1 0.6466 0.0202 0.8732 1
O O27 1 0.6605 0.3369 0.8766 1
O O28 1 0.6954 0.2247 0.6575 1
O O29 1 0.7861 0.2882 0.3346 1
O O30 1 0.8049 0.7060 0.8697 1
O O31 1 0.8200 0.1545 0.1297 1
O O32 1 0.8323 0.5001 0.1244 1
O O33 1 0.8534 0.7458 0.1339 1
O O34 1 0.9631 0.4655 0.6671 1
O O35 1 0.9646 0.9816 0.6649 1
] | 0.737 | 0.278 | 0.2625 | 0.1978 |
MP | Li3Nb4CuO12 | data_[Li3Nb4Cu1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2302]
_cell_length_b [5.6185]
_cell_length_c [7.6787]
_cell_angle_alpha [84.3476]
_cell_angle_beta [89.9748]
_cell_angle_gamma [89.9544]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Nb4CuO12]
_chemical_formula_sum '[Li3 Nb4 Cu1 O12]'
_cell_volume [224.5460]
_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 0.5010 0.9387 0.7203 1
Li Li1 1 0.5015 0.9426 0.2209 1
Li Li2 1 0.9988 0.4397 0.2186 1
Nb Nb3 1 0.0006 0.0128 0.5032 1
Nb Nb4 1 0.0023 0.0086 0.0052 1
Nb Nb5 1 0.4969 0.5088 0.5032 1
Nb Nb6 1 0.4983 0.5115 0.0091 1
Cu Cu7 1 0.9999 0.4605 0.7315 1
O O8 1 0.1288 0.0491 0.7706 1
O O9 1 0.1804 0.3602 0.4579 1
O O10 1 0.1954 0.7360 0.0928 1
O O11 1 0.3049 0.2363 0.0901 1
O O12 1 0.3190 0.8591 0.4650 1
O O13 1 0.3775 0.5589 0.7716 1
O O14 1 0.6270 0.5575 0.2720 1
O O15 1 0.6812 0.8632 0.9665 1
O O16 1 0.6872 0.2322 0.5883 1
O O17 1 0.8038 0.7387 0.5901 1
O O18 1 0.8197 0.3627 0.9689 1
O O19 1 0.8760 0.0548 0.2701 1
] | 1.068 | 0.032 | 0.327 | 0.0383 |
MP | Na4CO4 | data_[Na4C1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [4.7385]
_cell_length_b [4.7385]
_cell_length_c [4.7385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Na4CO4]
_chemical_formula_sum '[Na4 C1 O4]'
_cell_volume [106.3985]
_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 4 0.2191 0.2191 0.7809 1
C C1 1 0.5000 0.5000 0.5000 1
O O2 4 0.3228 0.3228 0.3228 1
] | 2.014 | 0.305 | 0.4567 | 0.2112 |
MP | Ba(P2Au)2 | data_[Ba8P32Au16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.5579]
_cell_length_b [9.0186]
_cell_length_c [22.5566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ba(P2Au)2]
_chemical_formula_sum '[Ba8 P32 Au16]'
_cell_volume [1334.0691]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.0000 0.0000 1
P P1 32 0.0622 0.1141 0.5789 1
Au Au2 16 0.0000 0.0000 0.1632 1
] | 0.191 | 0.0 | 0.1046 | 0.0 |
MP | CuO2F | data_[Cu4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [6.4532]
_cell_length_b [8.1948]
_cell_length_c [3.9581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [CuO2F]
_chemical_formula_sum '[Cu4 O8 F4]'
_cell_volume [209.3128]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2162 0.5000 0.0000 1
O O1 8 0.0997 0.1136 0.2194 1
F F2 4 0.0000 0.3915 0.7500 1
] | 0.785 | 0.069 | 0.2728 | 0.0698 |
MP | Na2Ge2O5 | data_[Na8Ge8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5122]
_cell_length_b [5.0554]
_cell_length_c [12.7078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5014]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Ge2O5]
_chemical_formula_sum '[Na8 Ge8 O20]'
_cell_volume [531.7360]
_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 0.1398 0.7183 0.9735 1
Na Na1 4 0.3809 0.2418 0.4464 1
Ge Ge2 4 0.0224 0.6817 0.6777 1
Ge Ge3 4 0.4008 0.7035 0.2774 1
O O4 4 0.0116 0.1692 0.2019 1
O O5 4 0.1060 0.2472 0.4450 1
O O6 4 0.2263 0.7461 0.6678 1
O O7 4 0.3882 0.7223 0.9079 1
O O8 4 0.4415 0.1480 0.7751 1
] | 3.212 | 0.009 | 0.5645 | 0.014 |
MP | KCuCl3 | data_[K4Cu4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.2768]
_cell_length_b [13.8805]
_cell_length_c [8.9652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KCuCl3]
_chemical_formula_sum '[K4 Cu4 Cl12]'
_cell_volume [523.8905]
_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 0.2207 0.1675 0.4413 1
Cu Cu1 4 0.2424 0.5498 0.6549 1
Cl Cl2 4 0.1675 0.0982 0.0353 1
Cl Cl3 4 0.2777 0.6985 0.7601 1
Cl Cl4 4 0.3376 0.5090 0.1782 1
] | 0.268 | 0.0 | 0.1336 | 0.0 |
MP | HoAsO4 | data_[Ho4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6465]
_cell_length_b [6.9750]
_cell_length_c [8.1113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.2825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HoAsO4]
_chemical_formula_sum '[Ho4 As4 O16]'
_cell_volume [303.1225]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.1934 0.6458 0.2822 1
As As1 4 0.3106 0.1612 0.1989 1
O O2 4 0.1049 0.1498 0.6020 1
O O3 4 0.1625 0.5080 0.7470 1
O O4 4 0.3566 0.1046 0.0164 1
O O5 4 0.3820 0.7144 0.1118 1
] | 3.957 | 0.069 | 0.6151 | 0.0698 |
MP | Li2UO4 | data_[Li4U2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3576]
_cell_length_b [4.3576]
_cell_length_c [10.5708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li2UO4]
_chemical_formula_sum '[Li4 U2 O8]'
_cell_volume [200.7301]
_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 0.0000 0.0000 0.3574 1
U U1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.1811 1
O O3 4 0.0000 0.5000 0.0000 1
] | 1.763 | 0.185 | 0.4277 | 0.1474 |
MP | Ti(CuS)4 | data_[Ti2Cu8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.4425]
_cell_length_b [5.4425]
_cell_length_c [10.6109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ti(CuS)4]
_chemical_formula_sum '[Ti2 Cu8 S8]'
_cell_volume [314.2999]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
Cu Cu1 4 0.0000 0.0000 0.2581 1
Cu Cu2 4 0.0000 0.5000 0.0000 1
S S3 8 0.2442 0.2442 0.1254 1
] | 1.426 | 0.0 | 0.3833 | 0.0 |
MP | Gd2FeSbO7 | data_[Gd8Fe4Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2866]
_cell_length_b [7.3666]
_cell_length_c [10.3510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Gd2FeSbO7]
_chemical_formula_sum '[Gd8 Fe4 Sb4 O28]'
_cell_volume [555.6187]
_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
[
Gd Gd0 4 0.0000 0.0000 0.0000 1
Gd Gd1 4 0.2500 0.2500 0.7500 1
Fe Fe2 4 0.2500 0.2500 0.2500 1
Sb Sb3 4 0.0000 0.0000 0.5000 1
O O4 16 0.2029 0.4613 0.3750 1
O O5 4 0.0000 0.2500 0.1642 1
O O6 4 0.0000 0.2500 0.5793 1
O O7 4 0.0000 0.2500 0.8734 1
] | 1.818 | 0.0 | 0.4343 | 0.0 |
MP | CeSnO4 | data_[Ce3Sn3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7384]
_cell_length_b [3.7384]
_cell_length_c [18.7738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CeSnO4]
_chemical_formula_sum '[Ce3 Sn3 O12]'
_cell_volume [227.2231]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 3 0.0000 0.0000 0.0000 1
Sn Sn1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.1298 1
O O3 6 0.0000 0.0000 0.3794 1
] | 1.688 | 0.189 | 0.4184 | 0.1497 |
MP | YAlN2 | data_[Y16Al16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.1180]
_cell_length_b [10.1306]
_cell_length_c [16.1210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [YAlN2]
_chemical_formula_sum '[Y16 Al16 N32]'
_cell_volume [835.8430]
_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
[
Y Y0 8 0.2025 0.7426 0.6880 1
Y Y1 8 0.2372 0.5040 0.5632 1
Al Al2 8 0.1941 0.7249 0.9373 1
Al Al3 8 0.2025 0.0216 0.3121 1
N N4 8 0.1657 0.0142 0.7029 1
N N5 8 0.1788 0.2376 0.5484 1
N N6 8 0.2137 0.0409 0.9217 1
N N7 8 0.2390 0.2089 0.3271 1
] | 2.045 | 0.257 | 0.4601 | 0.1871 |
MP | Li4CuSbO6 | data_[Li16Cu4Sb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.5038]
_cell_length_b [8.6788]
_cell_length_c [9.9377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li4CuSbO6]
_chemical_formula_sum '[Li16 Cu4 Sb4 O24]'
_cell_volume [473.1388]
_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 0.2316 0.4267 0.4973 1
Li Li1 4 0.0000 0.4185 0.7500 1
Li Li2 4 0.2500 0.2500 0.0000 1
Cu Cu3 4 0.0000 0.0866 0.7500 1
Sb Sb4 4 0.0000 0.2543 0.2500 1
O O5 8 0.1015 0.0738 0.1372 1
O O6 8 0.1019 0.4019 0.1164 1
O O7 8 0.1545 0.2412 0.6499 1
] | 0.571 | 0.019 | 0.2235 | 0.0254 |
MP | CoSnN6Cl5 | data_[Co4Sn4N24Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2901]
_cell_length_b [23.7182]
_cell_length_c [8.8587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoSnN6Cl5]
_chemical_formula_sum '[Co4 Sn4 N24 Cl20]'
_cell_volume [1721.6033]
_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 0.0722 0.0938 0.3474 1
Sn Sn1 4 0.3431 0.6061 0.6874 1
N N2 4 0.0268 0.1577 0.2984 1
N N3 4 0.0753 0.5497 0.1928 1
N N4 4 0.1153 0.0959 0.5596 1
N N5 4 0.2388 0.0722 0.2825 1
N N6 4 0.3410 0.1815 0.1435 1
N N7 4 0.3883 0.2000 0.2572 1
Cl Cl8 4 0.0973 0.5611 0.6077 1
Cl Cl9 4 0.1934 0.1545 0.6364 1
Cl Cl10 4 0.3408 0.6921 0.5632 1
Cl Cl11 4 0.3670 0.6213 0.9484 1
Cl Cl12 4 0.4382 0.0530 0.8646 1
] | 1.037 | 1.008 | 0.3215 | 0.4563 |
MP | TaNbO5 | data_[Ta8Nb8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.3769]
_cell_length_b [5.7045]
_cell_length_c [14.3899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7153]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TaNbO5]
_chemical_formula_sum '[Ta8 Nb8 O40]'
_cell_volume [1024.9585]
_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
[
Ta Ta0 4 0.1543 0.2337 0.0925 1
Ta Ta1 4 0.3456 0.7392 0.9390 1
Nb Nb2 4 0.0570 0.7420 0.2036 1
Nb Nb3 4 0.4429 0.2471 0.1463 1
O O4 4 0.0075 0.0285 0.2416 1
O O5 4 0.0732 0.2433 0.4436 1
O O6 4 0.1127 0.0353 0.6542 1
O O7 4 0.1286 0.5527 0.6352 1
O O8 4 0.1987 0.7490 0.3374 1
O O9 4 0.3010 0.2281 0.6384 1
O O10 4 0.3770 0.5293 0.5398 1
O O11 4 0.3798 0.0470 0.5085 1
O O12 4 0.4276 0.7167 0.3721 1
O O13 4 0.4991 0.5242 0.2366 1
] | 2.483 | 0.049 | 0.504 | 0.0535 |
MP | Fe2PO5 | data_[Fe8P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pnma]
_cell_length_a [7.4752]
_cell_length_b [6.5313]
_cell_length_c [7.5889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Fe2PO5]
_chemical_formula_sum '[Fe8 P4 O20]'
_cell_volume [370.5153]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.1507 0.2500 0.7150 1
P P2 4 0.1225 0.7500 0.6280 1
O O3 8 0.1316 0.5595 0.7504 1
O O4 4 0.0498 0.2500 0.4804 1
O O5 4 0.0987 0.7500 0.1425 1
O O6 4 0.2097 0.2500 0.0046 1
] | 0.452 | 0.022 | 0.1918 | 0.0285 |
MP | Tm2MgS4 | data_[Tm16Mg8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.0778]
_cell_length_b [11.0778]
_cell_length_c [11.0778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Tm2MgS4]
_chemical_formula_sum '[Tm16 Mg8 S32]'
_cell_volume [1359.4600]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 16 0.1250 0.1250 0.1250 1
Mg Mg1 8 0.0000 0.0000 0.5000 1
S S2 32 0.1197 0.3803 0.6197 1
] | 2.058 | 0.0 | 0.4615 | 0.0 |
MP | PH4Br | data_[P2H8Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [6.0913]
_cell_length_b [6.0913]
_cell_length_c [4.3692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [PH4Br]
_chemical_formula_sum '[P2 H8 Br2]'
_cell_volume [162.1148]
_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
[
P P0 2 0.0000 0.0000 0.0000 1
H H1 8 0.0000 0.1888 0.8101 1
Br Br2 2 0.0000 0.5000 0.4052 1
] | 3.99 | 0.0 | 0.6171 | 0.0 |
MP | Rb2LiMn3F12 | data_[Rb4Li2Mn6F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0268]
_cell_length_b [7.5943]
_cell_length_c [10.3973]
_cell_angle_alpha [90.6684]
_cell_angle_beta [92.2543]
_cell_angle_gamma [90.4489]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2LiMn3F12]
_chemical_formula_sum '[Rb4 Li2 Mn6 F24]'
_cell_volume [554.3540]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0152 0.2540 0.8712 1
Rb Rb1 2 0.4945 0.2522 0.6127 1
Li Li2 2 0.2888 0.7601 0.7395 1
Mn Mn3 2 0.2014 0.2519 0.2246 1
Mn Mn4 1 0.0000 0.0000 0.5000 1
Mn Mn5 1 0.0000 0.5000 0.5000 1
Mn Mn6 1 0.5000 0.0000 0.0000 1
Mn Mn7 1 0.5000 0.5000 0.0000 1
F F8 2 0.0489 0.2691 0.5639 1
F F9 2 0.0524 0.7400 0.8335 1
F F10 2 0.1284 0.0369 0.3461 1
F F11 2 0.1589 0.4482 0.3344 1
F F12 2 0.2257 0.5760 0.5827 1
F F13 2 0.2310 0.9447 0.5830 1
F F14 2 0.2452 0.0722 0.0999 1
F F15 2 0.2654 0.4404 0.0786 1
F F16 2 0.3656 0.0411 0.8460 1
F F17 2 0.3812 0.4637 0.8399 1
F F18 2 0.4072 0.7651 0.9939 1
F F19 2 0.4454 0.2376 0.2957 1
] | 1.903 | 0.001 | 0.4442 | 0.0024 |
MP | Y2HfO5 | data_[Y8Hf4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1218]
_cell_length_b [11.2622]
_cell_length_c [10.9103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Y2HfO5]
_chemical_formula_sum '[Y8 Hf4 O20]'
_cell_volume [506.4679]
_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 8 0.0000 0.1392 0.0662 1
Hf Hf1 4 0.0000 0.1776 0.7500 1
O O2 8 0.0000 0.0492 0.6196 1
O O3 8 0.0000 0.2915 0.5885 1
O O4 4 0.0000 0.2661 0.2500 1
] | 4.383 | 0.001 | 0.6403 | 0.0024 |
MP | KMgAs3F18 | data_[K4Mg4As12F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6105]
_cell_length_b [14.2949]
_cell_length_c [9.7278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KMgAs3F18]
_chemical_formula_sum '[K4 Mg4 As12 F72]'
_cell_volume [1475.4766]
_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 0.0745 0.2500 0.4728 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
As As2 8 0.2057 0.5467 0.6971 1
As As3 4 0.0210 0.7500 0.1000 1
F F4 8 0.0233 0.6222 0.0991 1
F F5 8 0.0808 0.5506 0.8267 1
F F6 8 0.1230 0.6306 0.6003 1
F F7 8 0.1262 0.0425 0.6092 1
F F8 8 0.1695 0.0454 0.0683 1
F F9 8 0.2128 0.5356 0.2941 1
F F10 8 0.2161 0.1379 0.2836 1
F F11 4 0.0105 0.2500 0.0764 1
F F12 4 0.0552 0.7500 0.2768 1
F F13 4 0.1392 0.2500 0.8615 1
F F14 4 0.1841 0.7500 0.0657 1
] | 4.698 | 0.0 | 0.6576 | 0.0 |
MP | K6Fe2O5 | data_[K12Fe4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.0107]
_cell_length_b [11.5868]
_cell_length_c [6.7892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8421]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [K6Fe2O5]
_chemical_formula_sum '[K12 Fe4 O10]'
_cell_volume [550.8211]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.4984 0.2889 0.9943 1
K K1 4 0.4995 0.2568 0.5030 1
K K2 2 0.1440 0.5000 0.8270 1
K K3 2 0.3642 0.0000 0.1713 1
Fe Fe4 2 0.1896 0.0000 0.6966 1
Fe Fe5 2 0.2905 0.5000 0.3313 1
O O6 4 0.2017 0.3594 0.2190 1
O O7 4 0.3062 0.1407 0.7715 1
O O8 2 0.4284 0.5000 0.5872 1
] | 1.459 | 0.643 | 0.388 | 0.3478 |
MP | Ti2In3FeO10 | data_[Ti4In6Fe2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
In 1.7800 1.5500 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.9751]
_cell_length_b [10.2259]
_cell_length_c [6.5061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7394]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ti2In3FeO10]
_chemical_formula_sum '[Ti4 In6 Fe2 O20]'
_cell_volume [378.6264]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.2559 0.5014 0.4998 1
Ti Ti1 2 0.3029 0.1552 0.5091 1
In In2 2 0.2287 0.6677 0.9978 1
In In3 2 0.2500 0.9984 0.0022 1
In In4 2 0.2696 0.3334 0.0032 1
Fe Fe5 2 0.1928 0.8444 0.4944 1
O O6 2 0.0564 0.0413 0.4984 1
O O7 2 0.1094 0.8331 0.1667 1
O O8 2 0.1368 0.5010 0.1695 1
O O9 2 0.1422 0.3158 0.5014 1
O O10 2 0.1701 0.1659 0.1722 1
O O11 2 0.3349 0.8329 0.8311 1
O O12 2 0.3602 0.5009 0.8318 1
O O13 2 0.3730 0.6805 0.4972 1
O O14 2 0.3879 0.1657 0.8287 1
O O15 2 0.4453 0.9624 0.5009 1
] | 1.559 | 0.024 | 0.4016 | 0.0305 |
MP | Ba2CaI6 | data_[Ba4Ca2I12]
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 [P2_1/c]
_cell_length_a [7.9393]
_cell_length_b [9.0833]
_cell_length_c [13.6380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4124]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2CaI6]
_chemical_formula_sum '[Ba4 Ca2 I12]'
_cell_volume [811.3838]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2196 0.1093 0.7539 1
Ca Ca1 2 0.5000 0.0000 0.5000 1
I I2 4 0.1108 0.1732 0.4377 1
I I3 4 0.2796 0.6920 0.4412 1
I I4 4 0.3636 0.0335 0.2382 1
] | 3.688 | 0.007 | 0.5979 | 0.0115 |
MP | Ba3La2Ti3Cr2O15 | data_[Ba6La4Ti6Cr4O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.6751]
_cell_length_b [28.0811]
_cell_length_c [3.9926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ba3La2Ti3Cr2O15]
_chemical_formula_sum '[Ba6 La4 Ti6 Cr4 O30]'
_cell_volume [636.2776]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.3982 0.0000 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
La La2 4 0.0000 0.2032 0.0000 1
Ti Ti3 4 0.0000 0.1026 0.5000 1
Ti Ti4 2 0.0000 0.5000 0.5000 1
Cr Cr5 4 0.0000 0.2991 0.5000 1
O O6 8 0.2354 0.1531 0.5000 1
O O7 8 0.2492 0.4490 0.5000 1
O O8 4 0.0000 0.1041 0.0000 1
O O9 4 0.0000 0.2942 0.0000 1
O O10 4 0.2500 0.2500 0.5000 1
O O11 2 0.0000 0.5000 0.0000 1
] | 1.547 | 0.028 | 0.4 | 0.0345 |
MP | SiO2 | data_[Si48O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [17.9461]
_cell_length_b [17.9461]
_cell_length_c [17.9461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si48 O96]'
_cell_volume [5779.7737]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 48 0.0253 0.3046 0.4260 1
O O1 48 0.0465 0.2498 0.5945 1
O O2 24 0.0000 0.1464 0.5000 1
O O3 24 0.0492 0.3568 0.3568 1
] | 6.145 | 0.144 | 0.7251 | 0.1224 |
MP | Mn2P4O13 | data_[Mn8P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6516]
_cell_length_b [6.2044]
_cell_length_c [14.3735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn2P4O13]
_chemical_formula_sum '[Mn8 P16 O52]'
_cell_volume [1025.2470]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.2225 0.4717 0.1058 1
P P1 8 0.0235 0.1680 0.8618 1
P P2 8 0.2127 0.9706 0.1571 1
O O3 8 0.0321 0.3482 0.9328 1
O O4 8 0.0875 0.0124 0.6599 1
O O5 8 0.1205 0.0023 0.8894 1
O O6 8 0.1977 0.4662 0.2316 1
O O7 8 0.2146 0.2242 0.5932 1
O O8 8 0.2293 0.1673 0.1003 1
O O9 4 0.0000 0.2629 0.7500 1
] | 0.94 | 0.082 | 0.3038 | 0.0798 |
MP | Tb2(WO4)3 | data_[Tb8W12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.7850]
_cell_length_b [11.5358]
_cell_length_c [11.4485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tb2(WO4)3]
_chemical_formula_sum '[Tb8 W12 O48]'
_cell_volume [967.9935]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.1650 0.1238 0.0941 1
W W1 8 0.1475 0.3932 0.5482 1
W W2 4 0.0000 0.1319 0.7500 1
O O3 8 0.0509 0.2820 0.4372 1
O O4 8 0.0671 0.4609 0.9254 1
O O5 8 0.1294 0.2099 0.8932 1
O O6 8 0.1309 0.0521 0.4635 1
O O7 8 0.1711 0.0394 0.7223 1
O O8 8 0.2269 0.3208 0.6994 1
] | 3.594 | 0.045 | 0.5916 | 0.0501 |
MP | BaCaP2O7 | data_[Ba8Ca8P16O56]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.2331]
_cell_length_b [10.7410]
_cell_length_c [9.6625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8018]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaCaP2O7]
_chemical_formula_sum '[Ba8 Ca8 P16 O56]'
_cell_volume [1265.1567]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0841 0.0144 0.7235 1
Ba Ba1 4 0.3433 0.1928 0.4084 1
Ca Ca2 4 0.2178 0.6529 0.8277 1
Ca Ca3 4 0.3479 0.5768 0.4897 1
P P4 4 0.0609 0.7286 0.5285 1
P P5 4 0.1587 0.1384 0.1131 1
P P6 4 0.3435 0.6046 0.1171 1
P P7 4 0.4974 0.0919 0.7443 1
O O8 4 0.0302 0.1355 0.0491 1
O O9 4 0.0408 0.6372 0.9786 1
O O10 4 0.0537 0.7152 0.6851 1
O O11 4 0.1596 0.0449 0.2328 1
O O12 4 0.1680 0.6776 0.4788 1
O O13 4 0.1906 0.2305 0.6622 1
O O14 4 0.2248 0.0978 0.9909 1
O O15 4 0.2650 0.5180 0.0298 1
O O16 4 0.2963 0.6360 0.2556 1
O O17 4 0.3774 0.5747 0.7421 1
O O18 4 0.3784 0.7142 0.0324 1
O O19 4 0.4496 0.2074 0.6723 1
O O20 4 0.4542 0.0750 0.8886 1
O O21 4 0.4597 0.5304 0.1501 1
] | 5.525 | 0.002 | 0.6982 | 0.0042 |
MP | Bi13O20 | data_[Bi26O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I23]
_cell_length_a [10.4551]
_cell_length_b [10.4551]
_cell_length_c [10.4551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [197]
_chemical_formula_structural [Bi13O20]
_chemical_formula_sum '[Bi26 O40]'
_cell_volume [1142.8253]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 24 0.0160 0.3212 0.1779 1
Bi Bi1 2 0.0000 0.0000 0.0000 1
O O2 24 0.0059 0.2601 0.6309 1
O O3 8 0.1195 0.1195 0.8805 1
O O4 8 0.1870 0.8130 0.8130 1
] | 0.355 | 0.033 | 0.1628 | 0.0392 |
MP | Na2Ca3Al2F14 | data_[Na8Ca12Al8F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [10.3726]
_cell_length_b [10.3726]
_cell_length_c [10.3726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Na2Ca3Al2F14]
_chemical_formula_sum '[Na8 Ca12 Al8 F56]'
_cell_volume [1115.9844]
_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 0.1652 0.1652 0.1652 1
Ca Ca1 12 0.0000 0.2500 0.7834 1
Al Al2 8 0.0018 0.0018 0.0018 1
F F3 24 0.0564 0.3882 0.1299 1
F F4 24 0.0633 0.1132 0.6144 1
F F5 8 0.2112 0.2888 0.7112 1
] | 7.143 | 0.008 | 0.7635 | 0.0128 |
MP | CrSi(Ag3O4)2 | data_[Cr4Si4Ag24O32]
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
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.0749]
_cell_length_b [7.0749]
_cell_length_c [18.4906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [CrSi(Ag3O4)2]
_chemical_formula_sum '[Cr4 Si4 Ag24 O32]'
_cell_volume [925.5455]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.0000 0.0000 1
Si Si1 4 0.0000 0.0000 0.5000 1
Ag Ag2 16 0.2046 0.2500 0.6250 1
Ag Ag3 8 0.0000 0.0000 0.2599 1
O O4 16 0.0000 0.1924 0.4482 1
O O5 16 0.0000 0.1952 0.0514 1
] | 0.001 | 0.053 | 0.0017 | 0.0569 |
MP | Y2Ti12(CuO4)9 | data_[Y2Ti12Cu9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [10.5005]
_cell_length_b [10.5005]
_cell_length_c [6.4478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Y2Ti12(CuO4)9]
_chemical_formula_sum '[Y2 Ti12 Cu9 O36]'
_cell_volume [615.6949]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.3333 0.6667 0.8286 1
Ti Ti1 6 0.1582 0.3189 0.6635 1
Ti Ti2 3 0.0000 0.5000 0.0000 1
Ti Ti3 2 0.3333 0.6667 0.3406 1
Ti Ti4 1 0.0000 0.0000 0.0000 1
Cu Cu5 6 0.1678 0.8322 0.1629 1
Cu Cu6 3 0.0000 0.5000 0.5000 1
O O7 6 0.0174 0.1641 0.8294 1
O O8 6 0.0438 0.2686 0.4124 1
O O9 6 0.0767 0.4511 0.7505 1
O O10 6 0.1179 0.7076 0.9148 1
O O11 6 0.1763 0.5261 0.1470 1
O O12 6 0.1928 0.6835 0.5177 1
] | 0.076 | 0.058 | 0.0522 | 0.061 |
MP | H2CO2 | data_[H8C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.5296]
_cell_length_b [3.7469]
_cell_length_c [5.4512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H2CO2]
_chemical_formula_sum '[H8 C4 O8]'
_cell_volume [215.0688]
_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 0.1048 0.4278 0.3145 1
H H1 4 0.1499 0.0382 0.8616 1
C C2 4 0.1616 0.3142 0.1638 1
O O3 4 0.0934 0.1454 0.9997 1
O O4 4 0.2211 0.8472 0.6530 1
] | 4.86 | 0.129 | 0.666 | 0.1127 |
MP | Ti3Tl3(PO4)5 | data_[Ti12Tl12P20O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [18.5218]
_cell_length_b [6.4030]
_cell_length_c [14.9430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Ti3Tl3(PO4)5]
_chemical_formula_sum '[Ti12 Tl12 P20 O80]'
_cell_volume [1772.1749]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0437 0.2559 0.3775 1
Ti Ti1 4 0.0516 0.2558 0.1396 1
Ti Ti2 4 0.1474 0.2468 0.7479 1
Tl Tl3 4 0.1493 0.8562 0.5272 1
Tl Tl4 4 0.1550 0.8548 0.9756 1
Tl Tl5 4 0.1777 0.8277 0.2496 1
P P6 4 0.0030 0.7533 0.1099 1
P P7 4 0.0108 0.2464 0.9062 1
P P8 4 0.1034 0.7451 0.7515 1
P P9 4 0.2218 0.3570 0.3999 1
P P10 4 0.2269 0.3556 0.0917 1
O O11 4 0.0152 0.2466 0.5101 1
O O12 4 0.0292 0.2470 0.0063 1
O O13 4 0.0348 0.5591 0.3815 1
O O14 4 0.0381 0.9438 0.3832 1
O O15 4 0.0486 0.5593 0.1349 1
O O16 4 0.0510 0.9442 0.1336 1
O O17 4 0.0544 0.7480 0.6676 1
O O18 4 0.0607 0.7497 0.8403 1
O O19 4 0.0667 0.2400 0.6671 1
O O20 4 0.0690 0.2505 0.2604 1
O O21 4 0.0823 0.2381 0.8512 1
O O22 4 0.1472 0.2532 0.4136 1
O O23 4 0.1509 0.5467 0.7495 1
O O24 4 0.1553 0.9348 0.7483 1
O O25 4 0.1555 0.2476 0.1173 1
O O26 4 0.2107 0.2423 0.6396 1
O O27 4 0.2200 0.5923 0.3949 1
O O28 4 0.2273 0.5905 0.0988 1
O O29 4 0.2327 0.2827 0.9875 1
O O30 4 0.2367 0.2450 0.8242 1
] | 2.592 | 0.0 | 0.5139 | 0.0 |
MP | Y3Sc2(GaO4)3 | data_[Y24Sc16Ga24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sc 1.3600 1.6000 0.8850
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.6132]
_cell_length_b [12.6132]
_cell_length_c [12.6132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Y3Sc2(GaO4)3]
_chemical_formula_sum '[Y24 Sc16 Ga24 O96]'
_cell_volume [2006.6494]
_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
[
Y Y0 24 0.0000 0.2500 0.1250 1
Sc Sc1 16 0.0000 0.0000 0.0000 1
Ga Ga2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0277 0.0582 0.6545 1
] | 3.595 | 0.0 | 0.5917 | 0.0 |
MP | La2Mo4O15 | data_[La8Mo16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2849]
_cell_length_b [12.9623]
_cell_length_c [14.1869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.8145]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2Mo4O15]
_chemical_formula_sum '[La8 Mo16 O60]'
_cell_volume [1292.2583]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1040 0.1267 0.2565 1
La La1 4 0.3093 0.6448 0.2271 1
Mo Mo2 4 0.2299 0.1658 0.5923 1
Mo Mo3 4 0.3136 0.6541 0.9412 1
Mo Mo4 4 0.3172 0.5605 0.6205 1
Mo Mo5 4 0.3241 0.0903 0.8985 1
O O6 4 0.0493 0.1374 0.4259 1
O O7 4 0.1109 0.5593 0.4595 1
O O8 4 0.1277 0.2285 0.6479 1
O O9 4 0.1681 0.1907 0.8581 1
O O10 4 0.1784 0.5123 0.2904 1
O O11 4 0.2119 0.5442 0.8419 1
O O12 4 0.2198 0.7284 0.3446 1
O O13 4 0.2536 0.6494 0.0380 1
O O14 4 0.2710 0.6662 0.6758 1
O O15 4 0.3039 0.0510 0.1877 1
O O16 4 0.3556 0.0486 0.6837 1
O O17 4 0.4031 0.2478 0.1230 1
O O18 4 0.4336 0.1435 0.4576 1
O O19 4 0.4433 0.0512 0.0607 1
O O20 4 0.4978 0.6454 0.6062 1
] | 3.261 | 0.008 | 0.5681 | 0.0128 |
MP | KY3F10 | data_[K3Y9F30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.9389]
_cell_length_b [8.9389]
_cell_length_c [10.0198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [KY3F10]
_chemical_formula_sum '[K3 Y9 F30]'
_cell_volume [693.3636]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.0588 1
Y Y1 9 0.1722 0.3444 0.3458 1
F F2 18 0.0107 0.3612 0.8304 1
F F3 9 0.0956 0.1911 0.6721 1
F F4 3 0.0000 0.0000 0.3332 1
] | 5.997 | 0.167 | 0.719 | 0.1366 |
MP | La3Mg2TaO9 | data_[La12Mg8Ta4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0278]
_cell_length_b [5.7274]
_cell_length_c [18.7220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La3Mg2TaO9]
_chemical_formula_sum '[La12 Mg8 Ta4 O36]'
_cell_volume [777.4425]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0981 0.0341 0.3389 1
La La1 4 0.2729 0.5484 0.5036 1
La La2 4 0.4201 0.0401 0.6561 1
Mg Mg3 4 0.3322 0.0034 0.8311 1
Mg Mg4 2 0.0000 0.0000 0.5000 1
Mg Mg5 2 0.5000 0.0000 0.5000 1
Ta Ta6 4 0.1682 0.0014 0.1668 1
O O7 4 0.1030 0.0228 0.8611 1
O O8 4 0.1238 0.2008 0.0734 1
O O9 4 0.1469 0.7162 0.1008 1
O O10 4 0.1823 0.2156 0.7323 1
O O11 4 0.2182 0.7016 0.7617 1
O O12 4 0.2186 0.5312 0.9717 1
O O13 4 0.4396 0.0214 0.1988 1
O O14 4 0.4422 0.2055 0.3999 1
O O15 4 0.4760 0.7027 0.4290 1
] | 3.658 | 0.016 | 0.5959 | 0.0221 |
MP | La2MgS4 | data_[La8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.2479]
_cell_length_b [4.0421]
_cell_length_c [14.1428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La2MgS4]
_chemical_formula_sum '[La8 Mg4 S16]'
_cell_volume [757.3276]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1243 0.2500 0.9245 1
La La1 4 0.1282 0.2500 0.2900 1
Mg Mg2 4 0.1046 0.7500 0.5350 1
S S3 4 0.0010 0.2500 0.6132 1
S S4 4 0.0225 0.2500 0.1111 1
S S5 4 0.2268 0.2500 0.4813 1
S S6 4 0.2344 0.2500 0.7543 1
] | 2.225 | 0.128 | 0.479 | 0.112 |
MP | Li4Nb2Fe3Co3O16 | data_[Li8Nb4Fe6Co6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1744]
_cell_length_b [5.8890]
_cell_length_c [9.6076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Nb2Fe3Co3O16]
_chemical_formula_sum '[Li8 Nb4 Fe6 Co6 O32]'
_cell_volume [575.5179]
_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 0.0062 0.0000 0.9940 1
Li Li1 2 0.0078 0.0000 0.4908 1
Li Li2 2 0.1625 0.5000 0.9034 1
Li Li3 2 0.3292 0.0000 0.3968 1
Nb Nb4 2 0.1629 0.5000 0.4928 1
Nb Nb5 2 0.3314 0.0000 0.9983 1
Fe Fe6 4 0.4135 0.2440 0.7184 1
Fe Fe7 2 0.3292 0.5000 0.2198 1
Co Co8 4 0.0863 0.2552 0.2142 1
Co Co9 2 0.1713 0.0000 0.7144 1
O O10 4 0.0873 0.2469 0.5963 1
O O11 4 0.2353 0.2729 0.3395 1
O O12 4 0.2533 0.2182 0.8401 1
O O13 4 0.4202 0.2502 0.0932 1
O O14 2 0.0060 0.0000 0.8061 1
O O15 2 0.0062 0.0000 0.3043 1
O O16 2 0.0200 0.5000 0.3307 1
O O17 2 0.1622 0.5000 0.1115 1
O O18 2 0.1668 0.0000 0.1037 1
O O19 2 0.3301 0.0000 0.6068 1
O O20 2 0.3355 0.5000 0.5842 1
O O21 2 0.4806 0.0000 0.8471 1
] | 0.847 | 0.041 | 0.2856 | 0.0465 |
MP | SrTiO3 | data_[Sr4Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.5677]
_cell_length_b [5.5677]
_cell_length_c [7.9071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [SrTiO3]
_chemical_formula_sum '[Sr4 Ti4 O12]'
_cell_volume [245.1171]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.5000 0.2500 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
O O2 8 0.2291 0.2709 0.0000 1
O O3 4 0.0000 0.0000 0.2500 1
] | 1.849 | 0.0 | 0.4379 | 0.0 |
MP | Li2V2F7 | data_[Li8V8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6716]
_cell_length_b [7.2135]
_cell_length_c [10.3668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0143]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2V2F7]
_chemical_formula_sum '[Li8 V8 F28]'
_cell_volume [573.6863]
_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 0.1482 0.1305 0.6337 1
Li Li1 4 0.3175 0.1510 0.8591 1
V V2 4 0.1263 0.6323 0.5800 1
V V3 4 0.3941 0.6308 0.9057 1
F F4 4 0.0633 0.1455 0.0601 1
F F5 4 0.0751 0.1761 0.8051 1
F F6 4 0.1796 0.5939 0.0305 1
F F7 4 0.2735 0.6003 0.7353 1
F F8 4 0.3142 0.5933 0.4392 1
F F9 4 0.3825 0.1663 0.6865 1
F F10 4 0.4510 0.1500 0.4312 1
] | 0.264 | 0.049 | 0.1322 | 0.0535 |
MP | Rb4C2O9 | data_[Rb16C8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1702]
_cell_length_b [13.7303]
_cell_length_c [7.8649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.9041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb4C2O9]
_chemical_formula_sum '[Rb16 C8 O36]'
_cell_volume [1151.9878]
_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 0.1483 0.4027 0.5902 1
Rb Rb1 4 0.0000 0.1534 0.2500 1
Rb Rb2 4 0.0000 0.1901 0.7500 1
C C3 8 0.1818 0.3346 0.1496 1
O O4 8 0.0580 0.0121 0.0431 1
O O5 8 0.0866 0.3019 0.1369 1
O O6 8 0.1675 0.3836 0.9889 1
O O7 8 0.2045 0.1771 0.6898 1
O O8 4 0.0000 0.4058 0.7500 1
] | 0.009 | 0.296 | 0.0097 | 0.2068 |
MP | Mn3Cr3O8 | data_[Mn6Cr6O16]
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 [C2/m]
_cell_length_a [10.6136]
_cell_length_b [6.0729]
_cell_length_c [6.0111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3946]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn3Cr3O8]
_chemical_formula_sum '[Mn6 Cr6 O16]'
_cell_volume [319.7098]
_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
[
Mn Mn0 4 0.1218 0.0000 0.3737 1
Mn Mn1 2 0.0000 0.5000 0.5000 1
Cr Cr2 4 0.2500 0.2500 0.0000 1
Cr Cr3 2 0.0000 0.5000 0.0000 1
O O4 8 0.0162 0.2806 0.7597 1
O O5 4 0.2323 0.5000 0.2090 1
O O6 4 0.2485 0.0000 0.2176 1
] | 0.622 | 0.011 | 0.2361 | 0.0164 |
MP | Sr2La2MgTi3O12 | data_[Sr2La2Mg1Ti3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5917]
_cell_length_b [5.6108]
_cell_length_c [7.8831]
_cell_angle_alpha [89.9626]
_cell_angle_beta [89.9559]
_cell_angle_gamma [89.9415]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr2La2MgTi3O12]
_chemical_formula_sum '[Sr2 La2 Mg1 Ti3 O12]'
_cell_volume [247.3242]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0074 0.0040 0.7549 1
Sr Sr1 1 0.4920 0.5007 0.2450 1
La La2 1 0.5112 0.4963 0.7626 1
La La3 1 0.9815 0.9866 0.2365 1
Mg Mg4 1 0.4979 0.9998 0.9991 1
Ti Ti5 1 0.0014 0.4986 0.0002 1
Ti Ti6 1 0.4954 0.0002 0.4979 1
Ti Ti7 1 0.9983 0.4990 0.5011 1
O O8 1 0.0019 0.4245 0.2546 1
O O9 1 0.2257 0.7597 0.0359 1
O O10 1 0.2313 0.7664 0.4623 1
O O11 1 0.2609 0.2764 0.9649 1
O O12 1 0.2672 0.2691 0.5373 1
O O13 1 0.5002 0.9206 0.7387 1
O O14 1 0.5112 0.0540 0.2612 1
O O15 1 0.7493 0.7447 0.4644 1
O O16 1 0.7511 0.7377 0.0324 1
O O17 1 0.7567 0.2506 0.5371 1
O O18 1 0.7627 0.2542 0.9680 1
O O19 1 0.9968 0.5570 0.7460 1
] | 1.92 | 0.022 | 0.4462 | 0.0285 |
MP | MgOs2W | data_[Mg2Os4W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Os 2.2000 1.3000 0.6730
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.8251]
_cell_length_b [10.9327]
_cell_length_c [15.4700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MgOs2W]
_chemical_formula_sum '[Mg2 Os4 W2]'
_cell_volume [1661.7010]
_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
Os Os1 4 0.2238 0.5000 0.5000 1
W W2 2 0.0000 0.5000 0.5000 1
] | 0.037 | 3.985 | 0.0298 | 0.8897 |
MP | ZrH6O3F4 | data_[Zr2H12O6F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9955]
_cell_length_b [6.6973]
_cell_length_c [7.6199]
_cell_angle_alpha [76.9489]
_cell_angle_beta [75.0590]
_cell_angle_gamma [66.8495]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZrH6O3F4]
_chemical_formula_sum '[Zr2 H12 O6 F8]'
_cell_volume [269.1373]
_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
[
Zr Zr0 2 0.1205 0.1468 0.7816 1
H H1 2 0.1963 0.7847 0.4772 1
H H2 2 0.2304 0.5507 0.4344 1
H H3 2 0.2431 0.4437 0.9348 1
H H4 2 0.3578 0.0604 0.1775 1
H H5 2 0.3874 0.1651 0.3393 1
H H6 2 0.4908 0.3280 0.7871 1
O O7 2 0.2161 0.7031 0.3753 1
O O8 2 0.3234 0.3314 0.8492 1
O O9 2 0.4754 0.0687 0.2427 1
F F10 2 0.1385 0.5914 0.1022 1
F F11 2 0.1652 0.8982 0.6477 1
F F12 2 0.1690 0.9968 0.0597 1
F F13 2 0.2461 0.2990 0.5245 1
] | 5.383 | 0.001 | 0.6917 | 0.0024 |
MP | Ca(TmTe2)2 | data_[Ca1Tm2Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tm 1.2500 1.7500 1.0950
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.4581]
_cell_length_b [4.3705]
_cell_length_c [7.7315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8275]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca(TmTe2)2]
_chemical_formula_sum '[Ca1 Tm2 Te4]'
_cell_volume [239.9118]
_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 0.5000 0.0000 0.5000 1
Tm Tm1 1 0.0000 0.0000 0.0000 1
Tm Tm2 1 0.5000 0.5000 0.0000 1
Te Te3 2 0.2388 0.5000 0.2418 1
Te Te4 2 0.2544 0.0000 0.7647 1
] | 0.591 | 0.01 | 0.2285 | 0.0152 |
MP | Mg(BH4)2 | data_[Mg2B4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [5.6210]
_cell_length_b [5.6210]
_cell_length_c [5.9485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [Mg(BH4)2]
_chemical_formula_sum '[Mg2 B4 H16]'
_cell_volume [187.9425]
_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
B B1 4 0.2499 0.7499 0.7500 1
H H2 8 0.0398 0.7821 0.7111 1
H H3 8 0.1385 0.3267 0.0898 1
] | 6.076 | 0.029 | 0.7223 | 0.0354 |
MP | SrNiP2O7 | data_[Sr4Ni4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3308]
_cell_length_b [8.3356]
_cell_length_c [13.8503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5099]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrNiP2O7]
_chemical_formula_sum '[Sr4 Ni4 P8 O28]'
_cell_volume [568.5508]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0036 0.6587 0.7184 1
Ni Ni1 4 0.2995 0.1489 0.1125 1
P P2 4 0.3259 0.6964 0.5175 1
P P3 4 0.4113 0.5370 0.1642 1
O O4 4 0.0987 0.6828 0.4085 1
O O5 4 0.1872 0.5614 0.2055 1
O O6 4 0.2693 0.5961 0.6006 1
O O7 4 0.3126 0.6165 0.0493 1
O O8 4 0.3225 0.1220 0.2661 1
O O9 4 0.3862 0.1660 0.9791 1
O O10 4 0.4771 0.1383 0.6520 1
] | 3.74 | 0.0 | 0.6013 | 0.0 |
MP | KZrF5 | data_[K6Zr6F30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5044]
_cell_length_b [8.6222]
_cell_length_c [10.9178]
_cell_angle_alpha [75.2112]
_cell_angle_beta [71.7264]
_cell_angle_gamma [66.2125]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KZrF5]
_chemical_formula_sum '[K6 Zr6 F30]'
_cell_volume [607.0371]
_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
[
K K0 2 0.2232 0.1776 0.5790 1
K K1 2 0.2545 0.8428 0.9284 1
K K2 2 0.2837 0.4938 0.2328 1
Zr Zr3 2 0.2338 0.3408 0.9193 1
Zr Zr4 2 0.2596 0.6668 0.5687 1
Zr Zr5 2 0.2812 0.9719 0.2549 1
F F6 2 0.0081 0.4022 0.1019 1
F F7 2 0.0085 0.1123 0.3869 1
F F8 2 0.0203 0.2791 0.8877 1
F F9 2 0.0357 0.5770 0.5982 1
F F10 2 0.0596 0.9916 0.1774 1
F F11 2 0.1803 0.7587 0.3775 1
F F12 2 0.3148 0.4478 0.7233 1
F F13 2 0.3148 0.7546 0.7013 1
F F14 2 0.3262 0.1273 0.0607 1
F F15 2 0.3358 0.4896 0.9759 1
F F16 2 0.3451 0.1655 0.2826 1
F F17 2 0.3711 0.8725 0.4438 1
F F18 2 0.3900 0.1149 0.8017 1
F F19 2 0.4076 0.4422 0.4646 1
F F20 2 0.4213 0.7643 0.1387 1
] | 5.58 | 0.0 | 0.7007 | 0.0 |
MP | Sn(PCl6)4 | data_[Sn4P16Cl96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [14.5193]
_cell_length_b [15.1089]
_cell_length_c [15.1868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Sn(PCl6)4]
_chemical_formula_sum '[Sn4 P16 Cl96]'
_cell_volume [3331.5279]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0000 0.3757 0.2431 1
Sn Sn1 2 0.5000 0.0071 0.8746 1
P P2 4 0.2492 0.3764 0.8732 1
P P3 4 0.2501 0.2498 0.4999 1
P P4 4 0.2507 0.1224 0.1274 1
P P5 2 0.0000 0.1255 0.7572 1
P P6 2 0.5000 0.4929 0.1249 1
Cl Cl7 4 0.1486 0.1247 0.7576 1
Cl Cl8 4 0.1691 0.3792 0.7697 1
Cl Cl9 4 0.1693 0.3760 0.2423 1
Cl Cl10 4 0.1695 0.1241 0.2300 1
Cl Cl11 4 0.1708 0.3547 0.5050 1
Cl Cl12 4 0.1719 0.1446 0.4946 1
Cl Cl13 4 0.1724 0.3760 0.9795 1
Cl Cl14 4 0.1735 0.1213 0.0211 1
Cl Cl15 4 0.3268 0.2296 0.1269 1
Cl Cl16 4 0.3273 0.2702 0.8725 1
Cl Cl17 4 0.3280 0.2435 0.6051 1
Cl Cl18 4 0.3295 0.4806 0.8730 1
Cl Cl19 4 0.3296 0.2537 0.3960 1
Cl Cl20 4 0.3306 0.0078 0.8738 1
Cl Cl21 4 0.3317 0.0193 0.1278 1
Cl Cl22 4 0.3514 0.4924 0.1254 1
Cl Cl23 2 0.0000 0.0102 0.8440 1
Cl Cl24 2 0.0000 0.0383 0.6418 1
Cl Cl25 2 0.0000 0.2121 0.8720 1
Cl Cl26 2 0.0000 0.2404 0.6702 1
Cl Cl27 2 0.0000 0.2430 0.3418 1
Cl Cl28 2 0.0000 0.2789 0.1106 1
Cl Cl29 2 0.0000 0.4718 0.3759 1
Cl Cl30 2 0.0000 0.4922 0.6427 1
Cl Cl31 2 0.5000 0.0921 0.5050 1
Cl Cl32 2 0.5000 0.1100 0.7454 1
Cl Cl33 2 0.5000 0.1269 0.2782 1
Cl Cl34 2 0.5000 0.1403 0.9717 1
Cl Cl35 2 0.5000 0.3778 0.0387 1
Cl Cl36 2 0.5000 0.3914 0.7110 1
Cl Cl37 2 0.5000 0.4053 0.2396 1
Cl Cl38 2 0.5000 0.4192 0.5099 1
] | 1.624 | 0.005 | 0.4102 | 0.0088 |
MP | Ni(ClO6)2 | data_[Ni4Cl8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [9.6322]
_cell_length_b [9.6322]
_cell_length_c [9.6322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Ni(ClO6)2]
_chemical_formula_sum '[Ni4 Cl8 O48]'
_cell_volume [893.6658]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.0000 0.0000 1
Cl Cl1 8 0.2467 0.7467 0.7533 1
O O2 24 0.0345 0.6901 0.4509 1
O O3 24 0.1405 0.1611 0.6868 1
] | 0.011 | 0.715 | 0.0114 | 0.3716 |
MP | V6O13 | data_[V12O26]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2590]
_cell_length_b [3.7551]
_cell_length_c [12.1682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V6O13]
_chemical_formula_sum '[V12 O26]'
_cell_volume [460.3970]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0035 0.0330 0.6486 1
V V1 4 0.3642 0.5021 0.9132 1
V V2 4 0.3664 0.0016 0.7148 1
O O3 4 0.0001 0.5106 0.6833 1
O O4 4 0.1983 0.5067 0.8861 1
O O5 4 0.1984 0.0079 0.6776 1
O O6 4 0.3864 0.0016 0.8815 1
O O7 4 0.4088 0.0004 0.5603 1
O O8 4 0.4116 0.5014 0.7541 1
O O9 2 0.0000 0.0000 0.5000 1
] | 0.177 | 0.044 | 0.0989 | 0.0492 |
MP | SrSc2O4 | data_[Sr12Sc24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7582]
_cell_length_b [5.7822]
_cell_length_c [20.5119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrSc2O4]
_chemical_formula_sum '[Sr12 Sc24 O48]'
_cell_volume [1157.3482]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1650 0.3898 0.6460 1
Sr Sr1 4 0.0000 0.1095 0.2500 1
Sc Sc2 8 0.0030 0.1181 0.4289 1
Sc Sc3 8 0.1636 0.3794 0.9478 1
Sc Sc4 8 0.1687 0.3882 0.8057 1
O O5 8 0.0524 0.1722 0.8753 1
O O6 8 0.1254 0.3459 0.3806 1
O O7 8 0.1517 0.0529 0.9969 1
O O8 8 0.1688 0.1863 0.1256 1
O O9 8 0.2168 0.1125 0.7481 1
O O10 4 0.0000 0.4632 0.7500 1
O O11 4 0.0000 0.5000 0.0000 1
] | 4.036 | 0.013 | 0.62 | 0.0188 |
MP | V(SeO3)2 | data_[V8Se16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4cc]
_cell_length_a [11.5351]
_cell_length_b [11.5351]
_cell_length_c [7.9254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [103]
_chemical_formula_structural [V(SeO3)2]
_chemical_formula_sum '[V8 Se16 O48]'
_cell_volume [1054.5340]
_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
[
V V0 4 0.0000 0.5000 0.0995 1
V V1 2 0.0000 0.0000 0.1641 1
V V2 2 0.5000 0.5000 0.4331 1
Se Se3 8 0.1033 0.2411 0.4986 1
Se Se4 8 0.2816 0.3689 0.1073 1
O O5 8 0.0892 0.3499 0.6421 1
O O6 8 0.1219 0.1221 0.6273 1
O O7 8 0.1449 0.4073 0.1515 1
O O8 8 0.2559 0.2561 0.4402 1
O O9 8 0.3288 0.4751 0.9706 1
O O10 4 0.0000 0.5000 0.3902 1
O O11 2 0.0000 0.0000 0.3767 1
O O12 2 0.5000 0.5000 0.2197 1
] | 2.051 | 0.0 | 0.4607 | 0.0 |
MP | CN6O | data_[C4N24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7152]
_cell_length_b [6.5858]
_cell_length_c [14.3049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CN6O]
_chemical_formula_sum '[C4 N24 O4]'
_cell_volume [538.4209]
_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
[
C C0 4 0.2316 0.2500 0.5042 1
N N1 4 0.0044 0.2500 0.8838 1
N N2 4 0.0202 0.2500 0.3728 1
N N3 4 0.0303 0.7500 0.0302 1
N N4 4 0.0614 0.2500 0.8074 1
N N5 4 0.1537 0.7500 0.6663 1
N N6 4 0.2222 0.2500 0.4054 1
O O7 4 0.0635 0.2500 0.5571 1
] | 3.677 | 0.567 | 0.5972 | 0.321 |
MP | BaH2CSNClO | data_[Ba4H8C4S4N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
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 [Pnma]
_cell_length_a [5.9177]
_cell_length_b [4.8201]
_cell_length_c [20.4185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaH2CSNClO]
_chemical_formula_sum '[Ba4 H8 C4 S4 N4 Cl4 O4]'
_cell_volume [582.4135]
_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 0.2382 0.7500 0.0826 1
H H1 8 0.1116 0.5877 0.2433 1
C C2 4 0.1946 0.7500 0.8556 1
S S3 4 0.0416 0.2500 0.3312 1
N N4 4 0.0033 0.7500 0.8725 1
Cl Cl5 4 0.2379 0.7500 0.4789 1
O O6 4 0.1464 0.7500 0.2160 1
] | 4.871 | 0.09 | 0.6666 | 0.0857 |
MP | CeSe2 | data_[Ce6Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.1904]
_cell_length_b [4.1904]
_cell_length_c [39.6297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce6 Se12]'
_cell_volume [602.6366]
_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
[
Ce Ce0 3 0.0000 0.0000 0.0833 1
Ce Ce1 3 0.0000 0.0000 0.9167 1
Se Se2 3 0.0000 0.0000 0.2117 1
Se Se3 3 0.0000 0.0000 0.3746 1
Se Se4 3 0.0000 0.0000 0.4587 1
Se Se5 3 0.0000 0.0000 0.6216 1
] | 0.362 | 0.191 | 0.165 | 0.1509 |
MP | Sm3Si2Cl5O6 | data_[Sm12Si8Cl20O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7484]
_cell_length_b [10.6266]
_cell_length_c [11.9944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm3Si2Cl5O6]
_chemical_formula_sum '[Sm12 Si8 Cl20 O24]'
_cell_volume [1334.1911]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.1665 0.2482 0.6685 1
Sm Sm1 4 0.2500 0.2500 0.0000 1
Si Si2 8 0.0361 0.1450 0.1422 1
Cl Cl3 8 0.1060 0.2137 0.4208 1
Cl Cl4 4 0.1171 0.5000 0.6412 1
Cl Cl5 4 0.1828 0.5000 0.9961 1
Cl Cl6 4 0.2301 0.0000 0.6676 1
O O7 8 0.0861 0.2161 0.8277 1
O O8 8 0.1738 0.2154 0.1720 1
O O9 4 0.0000 0.1467 0.0000 1
O O10 4 0.0469 0.0000 0.1875 1
] | 4.608 | 0.0 | 0.6527 | 0.0 |
MP | Ca2NbFeO6 | data_[Ca4Nb2Fe2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4737]
_cell_length_b [5.6434]
_cell_length_c [9.5399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2NbFeO6]
_chemical_formula_sum '[Ca4 Nb2 Fe2 O12]'
_cell_volume [241.9164]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2644 0.0522 0.7512 1
Nb Nb1 2 0.0000 0.0000 0.0000 1
Fe Fe2 2 0.5000 0.0000 0.5000 1
O O3 4 0.1562 0.0281 0.2487 1
O O4 4 0.2513 0.7076 0.0498 1
O O5 4 0.3428 0.2030 0.0474 1
] | 2.087 | 0.0 | 0.4646 | 0.0 |
MP | MgB6(H3O4)4 | data_[Mg4B24H48O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9063]
_cell_length_b [10.5420]
_cell_length_c [11.4256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8919]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgB6(H3O4)4]
_chemical_formula_sum '[Mg4 B24 H48 O64]'
_cell_volume [1308.8653]
_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 2 0.0000 0.0000 0.0000 1
Mg Mg1 2 0.5000 0.0000 0.5000 1
B B2 4 0.0906 0.6021 0.7548 1
B B3 4 0.0975 0.0900 0.3824 1
B B4 4 0.1926 0.1113 0.1932 1
B B5 4 0.2061 0.7028 0.2095 1
B B6 4 0.2536 0.6048 0.5997 1
B B7 4 0.3958 0.0841 0.1152 1
H H8 4 0.0079 0.1018 0.5327 1
H H9 4 0.0701 0.1669 0.8282 1
H H10 4 0.1015 0.2212 0.0570 1
H H11 4 0.1585 0.6801 0.4499 1
H H12 4 0.1598 0.5311 0.2675 1
H H13 4 0.2985 0.0201 0.6266 1
H H14 4 0.3158 0.6047 0.8460 1
H H15 4 0.3397 0.1597 0.5990 1
H H16 4 0.4208 0.7086 0.8834 1
H H17 4 0.4255 0.1681 0.3185 1
H H18 4 0.4372 0.7007 0.1284 1
H H19 4 0.4444 0.5920 0.4602 1
O O20 4 0.0218 0.0880 0.8276 1
O O21 4 0.0576 0.1510 0.4788 1
O O22 4 0.0757 0.5386 0.8670 1
O O23 4 0.1056 0.1347 0.0917 1
O O24 4 0.1248 0.7343 0.7746 1
O O25 4 0.1545 0.1615 0.3033 1
O O26 4 0.1612 0.6033 0.4977 1
O O27 4 0.1976 0.5354 0.7012 1
O O28 4 0.2182 0.5724 0.2187 1
O O29 4 0.2816 0.7351 0.6374 1
O O30 4 0.3180 0.1565 0.1773 1
O O31 4 0.3426 0.0721 0.5710 1
O O32 4 0.3657 0.5364 0.5754 1
O O33 4 0.3927 0.6202 0.8932 1
O O34 4 0.4869 0.1539 0.3854 1
O O35 4 0.4926 0.6381 0.4035 1
] | 5.476 | 0.012 | 0.696 | 0.0176 |
MP | NiTe2O5 | data_[Ni8Te16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0193]
_cell_length_b [12.3025]
_cell_length_c [8.5157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NiTe2O5]
_chemical_formula_sum '[Ni8 Te16 O40]'
_cell_volume [944.9040]
_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
[
Ni Ni0 8 0.0170 0.1233 0.5152 1
Te Te1 8 0.1507 0.5137 0.8402 1
Te Te2 4 0.1051 0.2500 0.1978 1
Te Te3 4 0.1665 0.7500 0.1813 1
O O4 8 0.0080 0.6269 0.9093 1
O O5 8 0.1150 0.5130 0.6197 1
O O6 8 0.1561 0.6301 0.3235 1
O O7 8 0.1904 0.1161 0.3524 1
O O8 4 0.0353 0.7500 0.6331 1
O O9 4 0.1209 0.2500 0.6555 1
] | 2.506 | 0.004 | 0.5061 | 0.0073 |
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