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 | V(SiO3)2 | data_[V8Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.3280]
_cell_length_b [17.9926]
_cell_length_c [8.8196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [V(SiO3)2]
_chemical_formula_sum '[V8 Si16 O48]'
_cell_volume [845.4875]
_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 8 0.1208 0.6259 0.3542 1
Si Si1 8 0.0506 0.2237 0.8348 1
Si Si2 8 0.1968 0.5252 0.6670 1
O O3 8 0.0057 0.1938 0.0064 1
O O4 8 0.0636 0.1835 0.3189 1
O O5 8 0.0703 0.0551 0.7686 1
O O6 8 0.1819 0.6946 0.7688 1
O O7 8 0.1931 0.0671 0.1837 1
O O8 8 0.2304 0.5575 0.4956 1
] | 1.5 | 0.093 | 0.3936 | 0.0879 |
MP | SrCa7Ti2Mn6O20 | data_[Sr4Ca28Ti8Mn24O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.1150]
_cell_length_b [11.2175]
_cell_length_c [15.7526]
_cell_angle_alpha [90.0078]
_cell_angle_beta [90.3950]
_cell_angle_gamma [91.9918]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrCa7Ti2Mn6O20]
_chemical_formula_sum '[Sr4 Ca28 Ti8 Mn24 O80]'
_cell_volume [1962.8373]
_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 1 0.0090 0.4810 0.8801 1
Sr Sr1 1 0.4893 0.0002 0.6233 1
Sr Sr2 1 0.7579 0.7598 0.6091 1
Sr Sr3 1 0.7691 0.7656 0.8799 1
Ca Ca4 1 0.0143 0.4855 0.3801 1
Ca Ca5 1 0.0147 0.9820 0.3800 1
Ca Ca6 1 0.0195 0.9789 0.8824 1
Ca Ca7 1 0.0389 0.9943 0.6085 1
Ca Ca8 1 0.0419 0.4946 0.6097 1
Ca Ca9 1 0.0493 0.9966 0.1229 1
Ca Ca10 1 0.0508 0.4968 0.1219 1
Ca Ca11 1 0.2161 0.2412 0.3789 1
Ca Ca12 1 0.2186 0.7435 0.3790 1
Ca Ca13 1 0.2319 0.2471 0.8745 1
Ca Ca14 1 0.2387 0.7501 0.8725 1
Ca Ca15 1 0.2437 0.7374 0.6150 1
Ca Ca16 1 0.2480 0.2402 0.6191 1
Ca Ca17 1 0.2686 0.7536 0.1366 1
Ca Ca18 1 0.2695 0.2543 0.1344 1
Ca Ca19 1 0.4479 0.0161 0.3715 1
Ca Ca20 1 0.4479 0.5168 0.3713 1
Ca Ca21 1 0.4511 0.0178 0.8742 1
Ca Ca22 1 0.4528 0.5186 0.8728 1
Ca Ca23 1 0.4755 0.5186 0.1294 1
Ca Ca24 1 0.4755 0.0178 0.1290 1
Ca Ca25 1 0.4851 0.4973 0.6261 1
Ca Ca26 1 0.7534 0.2313 0.1164 1
Ca Ca27 1 0.7572 0.7287 0.1155 1
Ca Ca28 1 0.7573 0.2683 0.6044 1
Ca Ca29 1 0.7713 0.2577 0.8847 1
Ca Ca30 1 0.7749 0.7593 0.3779 1
Ca Ca31 1 0.7758 0.2576 0.3781 1
Ti Ti32 1 0.0048 0.2243 0.7442 1
Ti Ti33 1 0.0141 0.7269 0.7446 1
Ti Ti34 1 0.0164 0.2381 0.0078 1
Ti Ti35 1 0.0206 0.7418 0.0076 1
Ti Ti36 1 0.7314 0.5412 0.7602 1
Ti Ti37 1 0.7378 0.0559 0.7632 1
Ti Ti38 1 0.7619 0.4749 0.0260 1
Ti Ti39 1 0.7632 0.9803 0.0254 1
Mn Mn40 1 0.0006 0.7364 0.2436 1
Mn Mn41 1 0.0007 0.2373 0.2438 1
Mn Mn42 1 0.2422 0.9977 0.2507 1
Mn Mn43 1 0.2427 0.4963 0.2509 1
Mn Mn44 1 0.2482 0.9963 0.7503 1
Mn Mn45 1 0.2510 0.9983 0.4963 1
Mn Mn46 1 0.2521 0.4932 0.7507 1
Mn Mn47 1 0.2538 0.4969 0.4969 1
Mn Mn48 1 0.2569 0.0099 0.9990 1
Mn Mn49 1 0.2597 0.5090 0.9979 1
Mn Mn50 1 0.4921 0.7411 0.7433 1
Mn Mn51 1 0.4921 0.2501 0.2562 1
Mn Mn52 1 0.4927 0.7505 0.2560 1
Mn Mn53 1 0.4944 0.7595 0.5007 1
Mn Mn54 1 0.4959 0.2441 0.7470 1
Mn Mn55 1 0.4972 0.2726 0.0067 1
Mn Mn56 1 0.4972 0.7754 0.0084 1
Mn Mn57 1 0.4988 0.2625 0.5029 1
Mn Mn58 1 0.7252 0.5451 0.2629 1
Mn Mn59 1 0.7268 0.0456 0.2621 1
Mn Mn60 1 0.7665 0.9874 0.4794 1
Mn Mn61 1 0.7679 0.4845 0.4803 1
Mn Mn62 1 0.9993 0.2440 0.5017 1
Mn Mn63 1 0.9997 0.7437 0.4997 1
O O64 1 0.0010 0.7046 0.6297 1
O O65 1 0.0033 0.2758 0.3637 1
O O66 1 0.0041 0.7718 0.3635 1
O O67 1 0.0792 0.0911 0.7692 1
O O68 1 0.0924 0.5808 0.2590 1
O O69 1 0.0926 0.0821 0.2603 1
O O70 1 0.0949 0.5985 0.7659 1
O O71 1 0.1009 0.0972 0.9881 1
O O72 1 0.1060 0.6024 0.9892 1
O O73 1 0.1073 0.1045 0.4843 1
O O74 1 0.1097 0.6033 0.4869 1
O O75 1 0.1225 0.3502 0.7358 1
O O76 1 0.1329 0.8504 0.7320 1
O O77 1 0.1390 0.8520 0.2186 1
O O78 1 0.1404 0.3514 0.2180 1
O O79 1 0.1431 0.3405 0.0217 1
O O80 1 0.1446 0.8530 0.5165 1
O O81 1 0.1452 0.8438 0.0247 1
O O82 1 0.1477 0.3514 0.5190 1
O O83 1 0.2384 0.9587 0.3695 1
O O84 1 0.2393 0.4568 0.3711 1
O O85 1 0.2400 0.9617 0.8759 1
O O86 1 0.2453 0.4578 0.8757 1
O O87 1 0.2514 0.0321 0.6274 1
O O88 1 0.2569 0.5283 0.6273 1
O O89 1 0.2584 0.0446 0.1233 1
O O90 1 0.2600 0.5430 0.1220 1
O O91 1 0.3401 0.6449 0.2719 1
O O92 1 0.3402 0.1449 0.2731 1
O O93 1 0.3416 0.1461 0.7698 1
O O94 1 0.3446 0.6429 0.7715 1
O O95 1 0.3617 0.6452 0.4731 1
O O96 1 0.3662 0.1443 0.4774 1
O O97 1 0.3686 0.1625 0.9663 1
O O98 1 0.3735 0.6620 0.9643 1
O O99 1 0.3942 0.8993 0.4993 1
O O100 1 0.4017 0.9222 0.0101 1
O O101 1 0.4031 0.4069 0.5038 1
O O102 1 0.4050 0.9047 0.2406 1
O O103 1 0.4063 0.4051 0.2415 1
O O104 1 0.4066 0.4221 0.0097 1
O O105 1 0.4250 0.8997 0.7543 1
O O106 1 0.4260 0.4024 0.7487 1
O O107 1 0.5323 0.7025 0.6183 1
O O108 1 0.5340 0.2180 0.1297 1
O O109 1 0.5385 0.7190 0.1299 1
O O110 1 0.5438 0.2154 0.6223 1
O O111 1 0.5990 0.6465 0.3277 1
O O112 1 0.5991 0.1452 0.3262 1
O O113 1 0.6083 0.6288 0.8077 1
O O114 1 0.6098 0.1315 0.8163 1
O O115 1 0.6419 0.8565 0.4847 1
O O116 1 0.6465 0.8786 0.9789 1
O O117 1 0.6508 0.3506 0.4841 1
O O118 1 0.6539 0.3614 0.9817 1
O O119 1 0.6987 0.4706 0.6593 1
O O120 1 0.7031 0.5006 0.1336 1
O O121 1 0.7057 0.0025 0.1336 1
O O122 1 0.7070 0.9711 0.6686 1
O O123 1 0.7937 0.4475 0.8395 1
O O124 1 0.8022 0.4592 0.3565 1
O O125 1 0.8042 0.9595 0.3549 1
O O126 1 0.8078 0.6252 0.9920 1
O O127 1 0.8084 0.1321 0.9949 1
O O128 1 0.8169 0.9716 0.8408 1
O O129 1 0.8264 0.1995 0.7449 1
O O130 1 0.8284 0.6986 0.2458 1
O O131 1 0.8288 0.2007 0.2458 1
O O132 1 0.8386 0.1466 0.4938 1
O O133 1 0.8401 0.6715 0.7496 1
O O134 1 0.8416 0.6423 0.4894 1
O O135 1 0.8946 0.8860 0.0302 1
O O136 1 0.8963 0.3873 0.0350 1
O O137 1 0.9020 0.8859 0.5214 1
O O138 1 0.9026 0.3859 0.5275 1
O O139 1 0.9837 0.6982 0.1198 1
O O140 1 0.9849 0.1959 0.1212 1
O O141 1 0.9873 0.2610 0.8842 1
O O142 1 0.9979 0.7685 0.8808 1
O O143 1 0.9997 0.1987 0.6304 1
] | 0.013 | 0.105 | 0.013 | 0.0964 |
MP | Be2BH3O5 | data_[Be4B2H6O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
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]
_cell_length_a [4.4348]
_cell_length_b [10.8410]
_cell_length_c [4.4560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Be2BH3O5]
_chemical_formula_sum '[Be4 B2 H6 O10]'
_cell_volume [185.9442]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 2 0.0132 0.7999 0.0090 1
Be Be1 2 0.3503 0.6972 0.6850 1
B B2 2 0.3211 0.2509 0.6553 1
H H3 2 0.1247 0.4950 0.9105 1
H H4 2 0.2415 0.5100 0.4985 1
H H5 2 0.2630 0.9955 0.1073 1
O O6 2 0.0132 0.2500 0.3480 1
O O7 2 0.0152 0.9547 0.9937 1
O O8 2 0.3217 0.2557 0.9655 1
O O9 2 0.3671 0.7476 0.3427 1
O O10 2 0.3709 0.5482 0.7279 1
] | 5.957 | 0.004 | 0.7173 | 0.0073 |
MP | Ga2O3 | data_[Ga8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [2.8204]
_cell_length_b [9.3944]
_cell_length_c [7.2840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ga2O3]
_chemical_formula_sum '[Ga8 O12]'
_cell_volume [192.9965]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.0000 0.2480 0.2500 1
O O2 8 0.0000 0.3631 0.5748 1
O O3 4 0.0000 0.1070 0.7500 1
] | 1.204 | 0.284 | 0.3497 | 0.2009 |
MP | Lu3Ga5O12 | data_[Lu24Ga40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.2674]
_cell_length_b [12.2674]
_cell_length_c [12.2674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Lu3Ga5O12]
_chemical_formula_sum '[Lu24 Ga40 O96]'
_cell_volume [1846.1001]
_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
[
Lu Lu0 24 0.0000 0.2500 0.1250 1
Ga Ga1 24 0.0000 0.2500 0.3750 1
Ga Ga2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0255 0.9423 0.8487 1
] | 3.533 | 0.0 | 0.5875 | 0.0 |
MP | Li2MnCoO4 | data_[Li4Mn2Co2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0783]
_cell_length_b [3.0527]
_cell_length_c [9.8633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2MnCoO4]
_chemical_formula_sum '[Li4 Mn2 Co2 O8]'
_cell_volume [148.9223]
_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 0.1254 0.2500 0.6245 1
Li Li1 2 0.3753 0.7500 0.8743 1
Mn Mn2 2 0.1235 0.7500 0.1264 1
Co Co3 2 0.3749 0.2500 0.3769 1
O O4 2 0.0192 0.2500 0.2545 1
O O5 2 0.2296 0.2500 0.9972 1
O O6 2 0.2732 0.7500 0.5007 1
O O7 2 0.4760 0.7500 0.2513 1
] | 0.537 | 0.076 | 0.2148 | 0.0752 |
MP | Al2Si4O11 | data_[Al2Si4O11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2278]
_cell_length_b [5.2333]
_cell_length_c [9.7203]
_cell_angle_alpha [80.9294]
_cell_angle_beta [85.0172]
_cell_angle_gamma [61.2512]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Al2Si4O11]
_chemical_formula_sum '[Al2 Si4 O11]'
_cell_volume [230.2177]
_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
[
Al Al0 2 0.3136 0.3131 0.0001 1
Si Si1 2 0.0239 0.7150 0.7120 1
Si Si2 2 0.3734 0.0660 0.7117 1
O O3 2 0.0048 0.3812 0.1197 1
O O4 2 0.1528 0.9462 0.6787 1
O O5 2 0.2413 0.4123 0.6464 1
O O6 2 0.3027 0.1309 0.3537 1
O O7 2 0.4170 0.0414 0.8804 1
O O8 1 0.5000 0.5000 0.0000 1
] | 4.174 | 0.037 | 0.6282 | 0.0429 |
MP | HfVF6 | data_[Hf4V4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2399]
_cell_length_b [8.2399]
_cell_length_c [8.2399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HfVF6]
_chemical_formula_sum '[Hf4 V4 F24]'
_cell_volume [559.4461]
_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
[
Hf Hf0 4 0.0000 0.0000 0.0000 1
V V1 4 0.0000 0.0000 0.5000 1
F F2 24 0.0000 0.0000 0.2436 1
] | 3.221 | 0.0 | 0.5652 | 0.0 |
MP | CoH9(CN2)3 | data_[Co6H54C18N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.9904]
_cell_length_b [10.9904]
_cell_length_c [10.9142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CoH9(CN2)3]
_chemical_formula_sum '[Co6 H54 C18 N36]'
_cell_volume [1141.6936]
_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
[
Co Co0 3 0.0000 0.0000 0.0000 1
Co Co1 3 0.0000 0.0000 0.5000 1
H H2 18 0.0181 0.7849 0.4343 1
H H3 18 0.0281 0.8769 0.3119 1
H H4 18 0.1011 0.8742 0.6249 1
C C5 18 0.0229 0.1492 0.0995 1
N N6 18 0.0224 0.1572 0.6053 1
N N7 18 0.0395 0.2416 0.1644 1
] | 2.889 | 0.071 | 0.5393 | 0.0714 |
MP | IrF3 | data_[Ir6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.0302]
_cell_length_b [5.0302]
_cell_length_c [14.1183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [IrF3]
_chemical_formula_sum '[Ir6 F18]'
_cell_volume [309.3738]
_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
[
Ir Ir0 6 0.0000 0.0000 0.0000 1
F F1 18 0.0000 0.3394 0.7500 1
] | 1.141 | 0.0 | 0.3394 | 0.0 |
MP | Tl2CS3 | data_[Tl8C4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.2640]
_cell_length_b [6.7902]
_cell_length_c [9.5248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2CS3]
_chemical_formula_sum '[Tl8 C4 S12]'
_cell_volume [647.8815]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.1515 0.3013 0.1202 1
C C1 4 0.0000 0.0603 0.7500 1
S S2 8 0.1156 0.0682 0.4095 1
S S3 4 0.0000 0.3142 0.7500 1
] | 1.763 | 0.086 | 0.4277 | 0.0827 |
MP | Li5Fe2P2(CO7)2 | data_[Li10Fe4P4C4O28]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3986]
_cell_length_b [9.4732]
_cell_length_c [10.2600]
_cell_angle_alpha [62.6024]
_cell_angle_beta [86.1321]
_cell_angle_gamma [83.8186]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Fe2P2(CO7)2]
_chemical_formula_sum '[Li10 Fe4 P4 C4 O28]'
_cell_volume [548.8283]
_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 0.0423 0.7439 0.0159 1
Li Li1 2 0.0537 0.7489 0.5132 1
Li Li2 2 0.2570 0.8957 0.6998 1
Li Li3 2 0.4774 0.2385 0.4512 1
Li Li4 2 0.4983 0.2383 0.9398 1
Fe Fe5 2 0.2436 0.3369 0.1794 1
Fe Fe6 2 0.2464 0.3433 0.6689 1
P P7 2 0.2563 0.5868 0.3199 1
P P8 2 0.2598 0.5761 0.8188 1
C C9 2 0.2430 0.0466 0.3861 1
C C10 2 0.2469 0.0508 0.8579 1
O O11 2 0.0599 0.6680 0.3649 1
O O12 2 0.0734 0.6760 0.8507 1
O O13 2 0.2011 0.5463 0.6868 1
O O14 2 0.2074 0.1685 0.4170 1
O O15 2 0.2087 0.5670 0.1841 1
O O16 2 0.2163 0.1698 0.8925 1
O O17 2 0.2560 0.9046 0.9508 1
O O18 2 0.2575 0.9027 0.4985 1
O O19 2 0.2643 0.0750 0.2523 1
O O20 2 0.2695 0.0963 0.7165 1
O O21 2 0.3152 0.4225 0.4560 1
O O22 2 0.3161 0.4152 0.9520 1
O O23 2 0.4425 0.6861 0.7646 1
O O24 2 0.4449 0.6905 0.2805 1
] | 1.625 | 0.03 | 0.4103 | 0.0364 |
MP | Li4TiMn4(Fe2O9)2 | data_[Li8Ti2Mn8Fe8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [2.9067]
_cell_length_b [9.0358]
_cell_length_c [24.5575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Li4TiMn4(Fe2O9)2]
_chemical_formula_sum '[Li8 Ti2 Mn8 Fe8 O36]'
_cell_volume [644.9863]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0495 0.7066 1
Li Li1 2 0.0000 0.0753 0.4950 1
Li Li2 2 0.0000 0.4398 0.5198 1
Li Li3 2 0.0000 0.4411 0.2979 1
Ti Ti4 2 0.0000 0.2579 0.3981 1
Mn Mn5 2 0.0000 0.2390 0.6057 1
Mn Mn6 2 0.0000 0.2497 0.0008 1
Mn Mn7 2 0.5000 0.0984 0.3065 1
Mn Mn8 2 0.5000 0.4039 0.6910 1
Fe Fe9 2 0.0000 0.2391 0.8073 1
Fe Fe10 2 0.0000 0.2549 0.1885 1
Fe Fe11 2 0.5000 0.0991 0.0854 1
Fe Fe12 2 0.5000 0.3945 0.9145 1
O O13 2 0.0000 0.0436 0.5796 1
O O14 2 0.0000 0.0579 0.3552 1
O O15 2 0.0000 0.1454 0.2578 1
O O16 2 0.0000 0.2416 0.0795 1
O O17 2 0.0000 0.2558 0.9229 1
O O18 2 0.0000 0.3617 0.7403 1
O O19 2 0.0000 0.4360 0.6406 1
O O20 2 0.0000 0.4593 0.4144 1
O O21 2 0.5000 0.1040 0.7796 1
O O22 2 0.5000 0.1067 0.0044 1
O O23 2 0.5000 0.1220 0.1636 1
O O24 2 0.5000 0.1951 0.4429 1
O O25 2 0.5000 0.2016 0.6594 1
O O26 2 0.5000 0.2954 0.3390 1
O O27 2 0.5000 0.2958 0.5586 1
O O28 2 0.5000 0.3651 0.8364 1
O O29 2 0.5000 0.3930 0.2125 1
O O30 2 0.5000 0.3959 0.9963 1
] | 0.436 | 0.106 | 0.1872 | 0.0971 |
MP | Na2Sr(SiO3)2 | data_[Na12Sr6Si12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0347]
_cell_length_b [10.9132]
_cell_length_c [7.7569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Sr(SiO3)2]
_chemical_formula_sum '[Na12 Sr6 Si12 O36]'
_cell_volume [933.4094]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2475 0.5000 0.2676 1
Na Na1 4 0.2500 0.2500 0.5000 1
Na Na2 2 0.0000 0.0000 0.5000 1
Na Na3 2 0.0000 0.5000 0.0000 1
Sr Sr4 4 0.2500 0.2500 0.0000 1
Sr Sr5 2 0.0000 0.0000 0.0000 1
Si Si6 8 0.0140 0.2740 0.7116 1
Si Si7 4 0.2136 0.5000 0.7364 1
O O8 8 0.0748 0.1512 0.7928 1
O O9 8 0.1119 0.3255 0.2165 1
O O10 8 0.1238 0.3774 0.7473 1
O O11 4 0.0000 0.2533 0.5000 1
O O12 4 0.2116 0.0000 0.4368 1
O O13 4 0.2176 0.0000 0.0749 1
] | 3.989 | 0.037 | 0.6171 | 0.0429 |
MP | Ba2YF7 | data_[Ba8Y4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.9780]
_cell_length_b [12.1566]
_cell_length_c [10.0458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba2YF7]
_chemical_formula_sum '[Ba8 Y4 F28]'
_cell_volume [730.0377]
_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 2 0.2584 0.2269 0.8878 1
Ba Ba1 2 0.2600 0.4728 0.2835 1
Ba Ba2 2 0.2651 0.6123 0.7966 1
Ba Ba3 2 0.2769 0.8512 0.3934 1
Y Y4 2 0.2100 0.1499 0.4666 1
Y Y5 2 0.2300 0.9284 0.9761 1
F F6 2 0.0062 0.5049 0.4964 1
F F7 2 0.0295 0.5608 0.0167 1
F F8 2 0.0358 0.3199 0.1083 1
F F9 2 0.0830 0.7430 0.6076 1
F F10 2 0.0897 0.2236 0.6481 1
F F11 2 0.0977 0.8535 0.1552 1
F F12 2 0.1872 0.0818 0.2624 1
F F13 2 0.2289 0.9922 0.7695 1
F F14 2 0.4204 0.2917 0.4114 1
F F15 2 0.4206 0.6705 0.2856 1
F F16 2 0.4249 0.4103 0.7956 1
F F17 2 0.4622 0.7987 0.9126 1
F F18 2 0.4846 0.0572 0.9907 1
F F19 2 0.4983 0.0375 0.4749 1
] | 6.76 | 0.068 | 0.7494 | 0.069 |
MP | AlCuH28S2ClO22 | data_[Al1Cu1H28S2Cl1O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2623]
_cell_length_b [6.3099]
_cell_length_c [13.4218]
_cell_angle_alpha [82.5248]
_cell_angle_beta [88.7708]
_cell_angle_gamma [85.3361]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlCuH28S2ClO22]
_chemical_formula_sum '[Al1 Cu1 H28 S2 Cl1 O22]'
_cell_volume [524.0743]
_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
[
Al Al0 1 0.5000 0.5000 0.0000 1
Cu Cu1 1 0.0000 0.5000 0.5000 1
H H2 2 0.0055 0.8851 0.4003 1
H H3 2 0.0436 0.2786 0.3159 1
H H4 2 0.0808 0.5257 0.2832 1
H H5 2 0.1272 0.7023 0.9681 1
H H6 2 0.1760 0.6922 0.0869 1
H H7 2 0.2147 0.8500 0.4702 1
H H8 2 0.2726 0.2025 0.0929 1
H H9 2 0.3499 0.4923 0.6113 1
H H10 2 0.3502 0.2789 0.8693 1
H H11 2 0.3651 0.2897 0.5436 1
H H12 2 0.3767 0.7697 0.6881 1
H H13 2 0.3913 0.3625 0.3177 1
H H14 2 0.4223 0.5042 0.8089 1
H H15 2 0.4698 0.8767 0.8974 1
S S16 2 0.0671 0.0154 0.8107 1
Cl Cl17 1 0.5000 0.0000 0.5000 1
O O18 2 0.0231 0.1590 0.1186 1
O O19 2 0.0717 0.7987 0.4605 1
O O20 2 0.0762 0.7845 0.1937 1
O O21 2 0.0924 0.9461 0.7082 1
O O22 2 0.1244 0.3990 0.3317 1
O O23 2 0.2207 0.6294 0.0243 1
O O24 2 0.2838 0.0512 0.8477 1
O O25 2 0.2852 0.4261 0.5563 1
O O26 2 0.4020 0.4221 0.8779 1
O O27 2 0.4218 0.2363 0.0709 1
O O28 2 0.4511 0.6252 0.6979 1
] | 0.898 | 0.007 | 0.2957 | 0.0115 |
MP | Sr9La5I33 | data_[Sr18La10I66]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [12.9632]
_cell_length_b [13.0554]
_cell_length_c [24.5410]
_cell_angle_alpha [98.9490]
_cell_angle_beta [100.3639]
_cell_angle_gamma [109.5399]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr9La5I33]
_chemical_formula_sum '[Sr18 La10 I66]'
_cell_volume [3744.5433]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0745 0.2506 0.5647 1
Sr Sr1 2 0.0854 0.7517 0.0744 1
Sr Sr2 2 0.1362 0.7391 0.6633 1
Sr Sr3 2 0.1365 0.2196 0.1565 1
Sr Sr4 2 0.2356 0.6470 0.8796 1
Sr Sr5 2 0.2426 0.1405 0.3807 1
Sr Sr6 2 0.3163 0.0886 0.9666 1
Sr Sr7 2 0.3192 0.6036 0.4559 1
Sr Sr8 2 0.4763 0.0226 0.1935 1
La La9 2 0.1402 0.6450 0.2656 1
La La10 2 0.1786 0.1373 0.7631 1
La La11 2 0.3713 0.5433 0.0717 1
La La12 2 0.3792 0.0468 0.5857 1
La La13 2 0.4646 0.5392 0.6852 1
I I14 2 0.0218 0.6293 0.7766 1
I I15 2 0.0379 0.1253 0.2753 1
I I16 2 0.0468 0.5651 0.3733 1
I I17 2 0.0574 0.0727 0.8745 1
I I18 2 0.0574 0.8537 0.3275 1
I I19 2 0.0827 0.3596 0.8246 1
I I20 2 0.1125 0.8187 0.9411 1
I I21 2 0.1200 0.3224 0.4363 1
I I22 2 0.1415 0.5320 0.9806 1
I I23 2 0.1523 0.0459 0.4867 1
I I24 2 0.1535 0.0030 0.6349 1
I I25 2 0.1767 0.5430 0.1426 1
I I26 2 0.1888 0.7776 0.5206 1
I I27 2 0.1970 0.2813 0.0274 1
I I28 2 0.2326 0.8615 0.2135 1
I I29 2 0.2438 0.3551 0.7055 1
I I30 2 0.2465 0.5382 0.5907 1
I I31 2 0.2474 0.0415 0.0943 1
I I32 2 0.2616 0.9507 0.8064 1
I I33 2 0.2926 0.4976 0.3105 1
I I34 2 0.3401 0.6816 0.7627 1
I I35 2 0.3448 0.8114 0.3741 1
I I36 2 0.3470 0.2026 0.2641 1
I I37 2 0.3579 0.2896 0.8825 1
I I38 2 0.3742 0.7954 0.0827 1
I I39 2 0.3959 0.3054 0.5870 1
I I40 2 0.4113 0.8827 0.6652 1
I I41 2 0.4250 0.4362 0.1793 1
I I42 2 0.4425 0.1841 0.7371 1
I I43 2 0.4440 0.8934 0.9287 1
I I44 2 0.4466 0.3919 0.4276 1
I I45 2 0.4644 0.6097 0.9598 1
I I46 2 0.4738 0.1188 0.4701 1
] | 2.118 | 0.075 | 0.4679 | 0.0745 |
MP | Sr(H8O5)2 | data_[Sr4H64O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.9209]
_cell_length_b [8.8617]
_cell_length_c [11.6072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7579]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr(H8O5)2]
_chemical_formula_sum '[Sr4 H64 O40]'
_cell_volume [917.1703]
_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 0.0000 0.0000 1
H H1 8 0.0524 0.3287 0.6105 1
H H2 8 0.0594 0.3295 0.3898 1
H H3 8 0.1152 0.2039 0.2928 1
H H4 8 0.1700 0.4476 0.8918 1
H H5 8 0.1727 0.4411 0.1108 1
H H6 8 0.1977 0.1090 0.7927 1
H H7 8 0.2030 0.2400 0.6127 1
H H8 8 0.2406 0.2028 0.1162 1
O O9 8 0.0005 0.4958 0.0651 1
O O10 8 0.0953 0.2253 0.6271 1
O O11 8 0.1006 0.2233 0.3750 1
O O12 8 0.2242 0.1067 0.8756 1
O O13 8 0.2282 0.0923 0.1292 1
] | 3.442 | 0.046 | 0.5811 | 0.0509 |
MP | ErInO3 | data_[Er4In4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8404]
_cell_length_b [8.1768]
_cell_length_c [5.5212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErInO3]
_chemical_formula_sum '[Er4 In4 O12]'
_cell_volume [263.6689]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0627 0.2500 0.9821 1
In In1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1835 0.5752 0.1798 1
O O3 4 0.0767 0.7500 0.6481 1
] | 2.882 | 0.08 | 0.5387 | 0.0783 |
MP | Li2VF5 | data_[Li8V4F20]
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 [Pna2_1]
_cell_length_a [8.1012]
_cell_length_b [6.7046]
_cell_length_c [7.4560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li2VF5]
_chemical_formula_sum '[Li8 V4 F20]'
_cell_volume [404.9739]
_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 0.1230 0.8488 0.2664 1
Li Li1 4 0.1238 0.2640 0.5536 1
V V2 4 0.1253 0.7487 0.7409 1
F F3 4 0.0919 0.0373 0.7269 1
F F4 4 0.1234 0.7362 0.4885 1
F F5 4 0.1248 0.2776 0.2794 1
F F6 4 0.1253 0.7457 0.0115 1
F F7 4 0.1605 0.4603 0.7377 1
] | 2.497 | 0.048 | 0.5053 | 0.0526 |
MP | CdHg4C6S6(Br2N3)2 | data_[Cd4Hg16C24S24Br16N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [18.8989]
_cell_length_b [23.9137]
_cell_length_c [6.5477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [CdHg4C6S6(Br2N3)2]
_chemical_formula_sum '[Cd4 Hg16 C24 S24 Br16 N24]'
_cell_volume [2959.1694]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.9848 1
Hg Hg1 16 0.1478 0.1912 0.4790 1
C C2 16 0.1265 0.0745 0.2734 1
C C3 8 0.0000 0.1123 0.6462 1
S S4 16 0.1862 0.0935 0.4457 1
S S5 8 0.0000 0.1725 0.5231 1
Br Br6 16 0.1536 0.2024 0.9639 1
N N7 16 0.0858 0.0589 0.1506 1
N N8 8 0.0000 0.0692 0.7330 1
] | 1.909 | 0.187 | 0.4449 | 0.1485 |
MP | Rb2Ba(Ge4O9)2 | data_[Rb12Ba6Ge48O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [12.0071]
_cell_length_b [12.0071]
_cell_length_c [19.5979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Rb2Ba(Ge4O9)2]
_chemical_formula_sum '[Rb12 Ba6 Ge48 O108]'
_cell_volume [2446.8807]
_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
[
Rb Rb0 12 0.0013 0.3374 0.5397 1
Ba Ba1 6 0.0000 0.3352 0.7500 1
Ge Ge2 12 0.0035 0.1785 0.1276 1
Ge Ge3 12 0.1442 0.4827 0.1493 1
Ge Ge4 12 0.1545 0.4879 0.3909 1
Ge Ge5 4 0.3333 0.6667 0.5221 1
Ge Ge6 4 0.3333 0.6667 0.7719 1
Ge Ge7 2 0.0000 0.0000 0.0000 1
Ge Ge8 2 0.0000 0.0000 0.2500 1
O O9 12 0.0090 0.4826 0.3639 1
O O10 12 0.0638 0.1505 0.8080 1
O O11 12 0.0691 0.1503 0.5587 1
O O12 12 0.1063 0.3245 0.4142 1
O O13 12 0.1203 0.3258 0.1719 1
O O14 12 0.1827 0.5757 0.4668 1
O O15 12 0.1833 0.5904 0.7173 1
O O16 12 0.2404 0.5146 0.0765 1
O O17 12 0.2442 0.5172 0.8290 1
] | 2.997 | 0.001 | 0.548 | 0.0024 |
MP | Li3CuF4 | data_[Li6Cu2F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.4369]
_cell_length_b [5.5453]
_cell_length_c [5.1241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li3CuF4]
_chemical_formula_sum '[Li6 Cu2 F8]'
_cell_volume [182.9037]
_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 0.2494 0.6657 0.4948 1
Li Li1 2 0.0000 0.1722 0.4961 1
Cu Cu2 2 0.0000 0.8313 0.9930 1
F F3 4 0.2310 0.3452 0.3655 1
F F4 2 0.0000 0.1951 0.8668 1
F F5 2 0.0000 0.8386 0.4083 1
] | 1.148 | 0.1 | 0.3406 | 0.0929 |
MP | Li3VF6 | data_[Li3V1F6]
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 [P-31m]
_cell_length_a [4.9877]
_cell_length_b [4.9877]
_cell_length_c [4.9619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Li3VF6]
_chemical_formula_sum '[Li3 V1 F6]'
_cell_volume [106.9009]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.5000 1
Li Li1 1 0.0000 0.0000 0.5000 1
V V2 1 0.0000 0.0000 0.0000 1
F F3 6 0.0000 0.3086 0.2616 1
] | 2.527 | 0.086 | 0.508 | 0.0827 |
MP | CdSeO3 | data_[Cd8Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8404]
_cell_length_b [13.1503]
_cell_length_c [8.8324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdSeO3]
_chemical_formula_sum '[Cd8 Se8 O24]'
_cell_volume [665.6845]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.1815 0.5771 0.8867 1
Cd Cd1 4 0.3782 0.2444 0.8512 1
Se Se2 4 0.0291 0.6696 0.4812 1
Se Se3 4 0.4135 0.5251 0.2645 1
O O4 4 0.0341 0.1503 0.8372 1
O O5 4 0.1574 0.5197 0.1302 1
O O6 4 0.2241 0.2377 0.0857 1
O O7 4 0.2438 0.7367 0.0035 1
O O8 4 0.4025 0.0793 0.3460 1
O O9 4 0.4619 0.5950 0.7277 1
] | 3.405 | 0.006 | 0.5785 | 0.0101 |
MP | La2Th3O9 | data_[La4Th6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.9886]
_cell_length_b [3.9886]
_cell_length_c [28.4857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [La2Th3O9]
_chemical_formula_sum '[La4 Th6 O18]'
_cell_volume [453.1775]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.5000 0.5567 1
Th Th1 4 0.0000 0.5000 0.1515 1
Th Th2 2 0.0000 0.5000 0.7500 1
O O3 4 0.0000 0.0000 0.1063 1
O O4 4 0.0000 0.0000 0.2028 1
O O5 4 0.0000 0.0000 0.3013 1
O O6 4 0.0000 0.0000 0.4023 1
O O7 2 0.0000 0.0000 0.0000 1
] | 2.548 | 0.023 | 0.51 | 0.0295 |
MP | SiO2 | data_[Si36O72]
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 [Imm2]
_cell_length_a [7.5814]
_cell_length_b [14.4523]
_cell_length_c [19.1217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si36 O72]'
_cell_volume [2095.1444]
_cell_formula_units_Z [36]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8 0.2060 0.3030 0.1853 1
Si Si1 8 0.2062 0.2991 0.5421 1
Si Si2 4 0.0000 0.1994 0.7980 1
Si Si3 4 0.0000 0.2971 0.9476 1
Si Si4 4 0.2060 0.5000 0.4875 1
Si Si5 4 0.2066 0.0000 0.6162 1
Si Si6 2 0.0000 0.0000 0.8684 1
Si Si7 2 0.0000 0.5000 0.9971 1
O O8 8 0.1760 0.2236 0.7530 1
O O9 8 0.1763 0.2598 0.9871 1
O O10 8 0.2487 0.4091 0.1625 1
O O11 8 0.2498 0.2317 0.1218 1
O O12 8 0.2500 0.0908 0.0348 1
O O13 4 0.0000 0.0902 0.8182 1
O O14 4 0.0000 0.2633 0.8673 1
O O15 4 0.0000 0.2792 0.5241 1
O O16 4 0.0000 0.2936 0.2068 1
O O17 4 0.0000 0.4093 0.9474 1
O O18 4 0.1763 0.0000 0.9167 1
O O19 4 0.1769 0.5000 0.0452 1
O O20 2 0.0000 0.0000 0.5937 1
O O21 2 0.0000 0.5000 0.4633 1
] | 5.697 | 0.019 | 0.706 | 0.0254 |
MP | KZrTl2OF5 | data_[K2Zr2Tl4O2F10]
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
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [6.5075]
_cell_length_b [6.5075]
_cell_length_c [9.4544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [KZrTl2OF5]
_chemical_formula_sum '[K2 Zr2 Tl4 O2 F10]'
_cell_volume [400.3732]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.5008 1
Zr Zr1 2 0.0000 0.0000 0.0183 1
Tl Tl2 4 0.0000 0.5000 0.2576 1
O O3 2 0.0000 0.0000 0.2202 1
F F4 8 0.2247 0.2247 0.9913 1
F F5 2 0.0000 0.0000 0.7801 1
] | 3.108 | 0.058 | 0.5566 | 0.061 |
MP | FePb2(CN)6 | data_[Fe1Pb2C6N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.1453]
_cell_length_b [7.1453]
_cell_length_c [5.8110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [FePb2(CN)6]
_chemical_formula_sum '[Fe1 Pb2 C6 N6]'
_cell_volume [256.9312]
_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 0.0000 0.0000 0.0000 1
Pb Pb1 2 0.3333 0.6667 0.5634 1
C C2 6 0.0509 0.2361 0.1848 1
N N3 6 0.0766 0.3845 0.2989 1
] | 3.406 | 0.129 | 0.5786 | 0.1127 |
MP | LiNiO2 | data_[Li4Ni4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [2.7878]
_cell_length_b [5.1690]
_cell_length_c [9.7328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiNiO2]
_chemical_formula_sum '[Li4 Ni4 O8]'
_cell_volume [140.2503]
_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 0.3413 0.7428 1
Ni Ni1 4 0.0000 0.3364 0.0009 1
O O2 4 0.0000 0.0232 0.6132 1
O O3 4 0.0000 0.3072 0.3890 1
] | 0.288 | 0.018 | 0.1406 | 0.0243 |
MP | TeC2Se2(N2Cl)2 | data_[Te2C4Se4N8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2079]
_cell_length_b [7.2915]
_cell_length_c [11.2312]
_cell_angle_alpha [90.1441]
_cell_angle_beta [105.4764]
_cell_angle_gamma [90.5795]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TeC2Se2(N2Cl)2]
_chemical_formula_sum '[Te2 C4 Se4 N8 Cl4]'
_cell_volume [568.8392]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.0883 0.7903 0.1126 1
Se Se1 2 0.0502 0.9306 0.3138 1
C C2 2 0.1734 0.6964 0.8009 1
Se Se3 2 0.3950 0.9970 0.2652 1
C C4 2 0.4560 0.3312 0.6610 1
N N5 2 0.1134 0.5526 0.7434 1
N N6 2 0.2268 0.8416 0.8570 1
N N7 2 0.4433 0.1552 0.6351 1
N N8 2 0.4574 0.4926 0.6756 1
Cl Cl9 2 0.1864 0.7508 0.4688 1
Cl Cl10 2 0.2355 0.3349 0.0004 1
] | 0.109 | 0.614 | 0.0688 | 0.3378 |
MP | SrCa2I6 | data_[Sr4Ca8I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.6134]
_cell_length_b [14.7051]
_cell_length_c [11.8703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrCa2I6]
_chemical_formula_sum '[Sr4 Ca8 I24]'
_cell_volume [1498.7430]
_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 0.0190 0.2500 1
Ca Ca1 8 0.0613 0.3536 0.5655 1
I I2 8 0.1079 0.1358 0.5373 1
I I3 8 0.1519 0.4443 0.1287 1
I I4 8 0.2397 0.3211 0.8049 1
] | 3.569 | 0.07 | 0.5899 | 0.0706 |
MP | Sr4Br6O | data_[Sr8Br12O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [9.7465]
_cell_length_b [9.7465]
_cell_length_c [7.3579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Sr4Br6O]
_chemical_formula_sum '[Sr8 Br12 O2]'
_cell_volume [698.9619]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0000 0.2315 0.3433 1
Br Br1 8 0.2033 0.2033 0.0000 1
Br Br2 4 0.0000 0.5000 0.1115 1
O O3 2 0.0000 0.0000 0.5000 1
] | 3.484 | 0.085 | 0.5841 | 0.082 |
MP | Na3V24O58 | data_[Na3V24O58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3599]
_cell_length_b [10.3920]
_cell_length_c [14.6059]
_cell_angle_alpha [77.9019]
_cell_angle_beta [82.7566]
_cell_angle_gamma [89.9764]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3V24O58]
_chemical_formula_sum '[Na3 V24 O58]'
_cell_volume [1083.1972]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.4963 0.6280 0.0109 1
Na Na1 1 0.8712 0.4530 0.5133 1
Na Na2 1 0.9996 0.3715 0.9904 1
V V3 1 0.0326 0.0850 0.8703 1
V V4 1 0.0742 0.3354 0.7098 1
V V5 1 0.0901 0.0242 0.6415 1
V V6 1 0.1522 0.2064 0.3934 1
V V7 1 0.1945 0.4642 0.2200 1
V V8 1 0.2040 0.1390 0.1754 1
V V9 1 0.2932 0.8584 0.8285 1
V V10 1 0.3042 0.5356 0.7810 1
V V11 1 0.3480 0.7887 0.6102 1
V V12 1 0.4108 0.9716 0.3561 1
V V13 1 0.4267 0.6589 0.2953 1
V V14 1 0.4705 0.9244 0.1235 1
V V15 1 0.5304 0.0809 0.8760 1
V V16 1 0.5712 0.3378 0.7092 1
V V17 1 0.5873 0.0249 0.6451 1
V V18 1 0.6517 0.2118 0.3922 1
V V19 1 0.6955 0.4633 0.2199 1
V V20 1 0.7078 0.1430 0.1723 1
V V21 1 0.7916 0.8599 0.8259 1
V V22 1 0.8059 0.5391 0.7786 1
V V23 1 0.8490 0.7902 0.6045 1
V V24 1 0.9107 0.9754 0.3572 1
V V25 1 0.9278 0.6688 0.2873 1
V V26 1 0.9689 0.9186 0.1198 1
O O27 1 0.0301 0.2440 0.8749 1
O O28 1 0.0426 0.9091 0.7986 1
O O29 1 0.0624 0.5119 0.7520 1
O O30 1 0.0679 0.1592 0.7216 1
O O31 1 0.1068 0.8449 0.6123 1
O O32 1 0.1071 0.3832 0.5961 1
O O33 1 0.1173 0.1196 0.5301 1
O O34 1 0.1397 0.3581 0.4065 1
O O35 1 0.1753 0.0180 0.3343 1
O O36 1 0.1864 0.6359 0.2611 1
O O37 1 0.1889 0.2790 0.2498 1
O O38 1 0.2149 0.9630 0.1423 1
O O39 1 0.2202 0.2355 0.0718 1
O O40 1 0.2275 0.4976 0.1056 1
O O41 1 0.2738 0.5012 0.8953 1
O O42 1 0.2788 0.7591 0.9320 1
O O43 1 0.2934 0.0364 0.8603 1
O O44 1 0.3115 0.7172 0.7490 1
O O45 1 0.3167 0.3636 0.7402 1
O O46 1 0.3394 0.9835 0.6700 1
O O47 1 0.3524 0.6411 0.5917 1
O O48 1 0.3839 0.8822 0.4669 1
O O49 1 0.3954 0.1571 0.3878 1
O O50 1 0.3974 0.6121 0.4078 1
O O51 1 0.4304 0.8423 0.2832 1
O O52 1 0.4356 0.4871 0.2504 1
O O53 1 0.4442 0.0945 0.1971 1
O O54 1 0.4693 0.7655 0.1234 1
O O55 1 0.5000 0.9997 0.0021 1
O O56 1 0.5307 0.2373 0.8785 1
O O57 1 0.5579 0.9014 0.7968 1
O O58 1 0.5616 0.5125 0.7517 1
O O59 1 0.5731 0.1563 0.7211 1
O O60 1 0.5875 0.8447 0.6116 1
O O61 1 0.5936 0.3828 0.5957 1
O O62 1 0.6145 0.1175 0.5354 1
O O63 1 0.6571 0.0248 0.3343 1
O O64 1 0.6608 0.3636 0.4076 1
O O65 1 0.6829 0.6356 0.2620 1
O O66 1 0.6867 0.2845 0.2487 1
O O67 1 0.7133 0.9619 0.1430 1
O O68 1 0.7192 0.5001 0.1054 1
O O69 1 0.7463 0.2391 0.0677 1
O O70 1 0.7600 0.7639 0.9297 1
O O71 1 0.7769 0.0344 0.8604 1
O O72 1 0.7786 0.5022 0.8931 1
O O73 1 0.8134 0.7203 0.7525 1
O O74 1 0.8145 0.3666 0.7349 1
O O75 1 0.8274 0.9768 0.6621 1
O O76 1 0.8500 0.6335 0.5983 1
O O77 1 0.8822 0.8810 0.4687 1
O O78 1 0.9007 0.6266 0.4011 1
O O79 1 0.9113 0.1547 0.3870 1
O O80 1 0.9304 0.8438 0.2748 1
O O81 1 0.9403 0.4883 0.2471 1
O O82 1 0.9554 0.0946 0.2054 1
O O83 1 0.9699 0.7606 0.1198 1
O O84 1 0.9995 0.9974 0.0016 1
] | 0.867 | 0.033 | 0.2896 | 0.0392 |
MP | LiCaFe3SnO8 | data_[Li4Ca4Fe12Sn4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.0937]
_cell_length_b [10.9997]
_cell_length_c [9.3420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiCaFe3SnO8]
_chemical_formula_sum '[Li4 Ca4 Fe12 Sn4 O32]'
_cell_volume [626.1804]
_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 2 0.1181 0.8838 0.0001 1
Li Li1 2 0.1340 0.6354 0.4510 1
Ca Ca2 2 0.3739 0.1580 0.5058 1
Ca Ca3 2 0.3833 0.3435 0.0103 1
Fe Fe4 2 0.1270 0.8821 0.3145 1
Fe Fe5 2 0.1291 0.3938 0.3410 1
Fe Fe6 2 0.3758 0.8934 0.6617 1
Fe Fe7 2 0.3758 0.3894 0.6841 1
Fe Fe8 2 0.3761 0.6005 0.1692 1
Fe Fe9 2 0.3764 0.1051 0.1879 1
Sn Sn10 2 0.1216 0.1029 0.8320 1
Sn Sn11 2 0.1259 0.6199 0.8077 1
O O12 2 0.1206 0.0241 0.6267 1
O O13 2 0.1231 0.7911 0.7241 1
O O14 2 0.1237 0.4274 0.8342 1
O O15 2 0.1282 0.4751 0.1293 1
O O16 2 0.1296 0.3374 0.5494 1
O O17 2 0.1309 0.1626 0.0462 1
O O18 2 0.1311 0.0704 0.3315 1
O O19 2 0.1330 0.7124 0.2318 1
O O20 2 0.3728 0.9757 0.8686 1
O O21 2 0.3731 0.9247 0.1656 1
O O22 2 0.3762 0.2830 0.2773 1
O O23 2 0.3772 0.5228 0.3688 1
O O24 2 0.3781 0.2174 0.7791 1
O O25 2 0.3786 0.5726 0.6644 1
O O26 2 0.3795 0.8396 0.4520 1
O O27 2 0.3816 0.6560 0.9540 1
] | 2.01 | 0.049 | 0.4563 | 0.0535 |
MP | Hg3SO6 | data_[Hg9S3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_1]
_cell_length_a [7.1763]
_cell_length_b [7.1763]
_cell_length_c [10.5683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [Hg3SO6]
_chemical_formula_sum '[Hg9 S3 O18]'
_cell_volume [471.3474]
_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
[
Hg Hg0 3 0.1921 0.5043 0.3156 1
Hg Hg1 3 0.2996 0.2957 0.9988 1
Hg Hg2 3 0.4983 0.1891 0.6740 1
S S3 3 0.2354 0.0133 0.3247 1
O O4 3 0.0223 0.8865 0.3873 1
O O5 3 0.1254 0.4018 0.5686 1
O O6 3 0.1495 0.4760 0.0438 1
O O7 3 0.2482 0.1967 0.2501 1
O O8 3 0.4089 0.1008 0.4239 1
O O9 3 0.4808 0.1488 0.9471 1
] | 0.575 | 0.0 | 0.2246 | 0.0 |
MP | TlHgCl3 | data_[Tl4Hg4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5124]
_cell_length_b [4.4918]
_cell_length_c [14.1584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlHgCl3]
_chemical_formula_sum '[Tl4 Hg4 Cl12]'
_cell_volume [604.9566]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0494 0.7500 0.1672 1
Hg Hg1 4 0.1745 0.2500 0.4540 1
Cl Cl2 4 0.0430 0.2500 0.6017 1
Cl Cl3 4 0.1555 0.2500 0.0155 1
Cl Cl4 4 0.2288 0.7500 0.7959 1
] | 2.671 | 0.0 | 0.5209 | 0.0 |
MP | Rb3Li2Ga(MoO4)4 | data_[Rb12Li8Ga4Mo16O64]
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
Ga 1.8100 1.3000 0.7600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [12.3638]
_cell_length_b [12.3638]
_cell_length_c [12.3514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Rb3Li2Ga(MoO4)4]
_chemical_formula_sum '[Rb12 Li8 Ga4 Mo16 O64]'
_cell_volume [1888.0938]
_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 0.1375 0.7500 0.6250 1
Rb Rb1 4 0.0000 0.0000 0.0000 1
Li Li2 8 0.1243 0.2500 0.1250 1
Ga Ga3 4 0.0000 0.0000 0.5000 1
Mo Mo4 16 0.0971 0.6505 0.9715 1
O O5 16 0.0324 0.1597 0.2159 1
O O6 16 0.0713 0.1805 0.8046 1
O O7 16 0.0834 0.0892 0.5847 1
O O8 16 0.1581 0.7192 0.2887 1
] | 4.065 | 0.016 | 0.6217 | 0.0221 |
MP | Li5Ti6FeO16 | data_[Li5Ti6Fe1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.9563]
_cell_length_b [5.9718]
_cell_length_c [8.4548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3287]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li5Ti6FeO16]
_chemical_formula_sum '[Li5 Ti6 Fe1 O16]'
_cell_volume [300.7314]
_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 0.0048 0.0000 0.5016 1
Li Li1 1 0.2400 0.0000 0.1177 1
Li Li2 1 0.4974 0.5000 0.9987 1
Li Li3 1 0.7371 0.5000 0.6223 1
Li Li4 1 0.7658 0.0000 0.8790 1
Ti Ti5 2 0.2515 0.2486 0.7584 1
Ti Ti6 2 0.7515 0.2413 0.2465 1
Ti Ti7 1 0.5214 0.0000 0.5053 1
Ti Ti8 1 0.9936 0.5000 0.9918 1
Fe Fe9 1 0.2628 0.5000 0.3842 1
O O10 2 0.2306 0.2706 0.9802 1
O O11 2 0.2621 0.2373 0.5097 1
O O12 2 0.7313 0.2295 0.4808 1
O O13 2 0.7642 0.2738 0.0232 1
O O14 1 0.0154 0.5000 0.7623 1
O O15 1 0.0424 0.0000 0.7428 1
O O16 1 0.4582 0.5000 0.7497 1
O O17 1 0.4813 0.0000 0.7371 1
O O18 1 0.5231 0.0000 0.2581 1
O O19 1 0.5241 0.5000 0.2518 1
O O20 1 0.9615 0.0000 0.2523 1
O O21 1 0.9886 0.5000 0.2477 1
] | 2.277 | 0.034 | 0.4842 | 0.0402 |
MP | GaBi2N3 | data_[Ga8Bi16N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.8449]
_cell_length_b [10.6072]
_cell_length_c [14.5233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8541]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [GaBi2N3]
_chemical_formula_sum '[Ga8 Bi16 N24]'
_cell_volume [898.3862]
_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
[
Ga Ga0 8 0.2136 0.4573 0.6731 1
Bi Bi1 8 0.2034 0.1812 0.1366 1
Bi Bi2 8 0.2407 0.1337 0.5802 1
N N3 8 0.1087 0.3815 0.1273 1
N N4 8 0.2284 0.1575 0.4282 1
N N5 4 0.0000 0.0852 0.2500 1
N N6 4 0.0000 0.3650 0.7500 1
] | 0.997 | 0.45 | 0.3143 | 0.2758 |
MP | SrMg14MnO16 | data_[Sr1Mg14Mn1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6840]
_cell_length_b [8.6840]
_cell_length_c [4.4139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrMg14MnO16]
_chemical_formula_sum '[Sr1 Mg14 Mn1 O16]'
_cell_volume [332.8613]
_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 0.5000 0.5000 0.0000 1
Mg Mg1 4 0.0000 0.2508 0.5000 1
Mg Mg2 4 0.2406 0.5000 0.5000 1
Mg Mg3 4 0.2453 0.2453 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mn Mn5 1 0.0000 0.0000 0.0000 1
O O6 4 0.0000 0.2529 0.0000 1
O O7 4 0.2291 0.5000 0.0000 1
O O8 4 0.2496 0.2496 0.5000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 1.898 | 0.094 | 0.4436 | 0.0886 |
MP | Cu3Ag2Bi7Pb3S16 | data_[Cu6Ag4Bi14Pb6S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.8122]
_cell_length_b [4.0566]
_cell_length_c [29.2799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1626]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cu3Ag2Bi7Pb3S16]
_chemical_formula_sum '[Cu6 Ag4 Bi14 Pb6 S32]'
_cell_volume [1487.6499]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.2212 0.7500 0.7645 1
Cu Cu1 2 0.2644 0.2500 0.2424 1
Cu Cu2 2 0.4662 0.2500 0.7404 1
Ag Ag3 2 0.3871 0.7500 0.4501 1
Ag Ag4 2 0.4364 0.2500 0.0517 1
Bi Bi5 2 0.0101 0.7500 0.1924 1
Bi Bi6 2 0.0525 0.7500 0.4443 1
Bi Bi7 2 0.1009 0.2500 0.0561 1
Bi Bi8 2 0.2369 0.7500 0.9547 1
Bi Bi9 2 0.2826 0.2500 0.5469 1
Bi Bi10 2 0.3634 0.2500 0.8562 1
Bi Bi11 2 0.4797 0.2500 0.3533 1
Pb Pb12 2 0.1373 0.2500 0.3275 1
Pb Pb13 2 0.1884 0.7500 0.6596 1
Pb Pb14 2 0.3222 0.7500 0.1612 1
S S15 2 0.0082 0.2500 0.6477 1
S S16 2 0.0407 0.7500 0.7530 1
S S17 2 0.0681 0.2500 0.9522 1
S S18 2 0.1219 0.7500 0.5576 1
S S19 2 0.1442 0.2500 0.1537 1
S S20 2 0.1910 0.7500 0.2546 1
S S21 2 0.1956 0.2500 0.4436 1
S S22 2 0.2108 0.7500 0.8609 1
S S23 2 0.2517 0.7500 0.0608 1
S S24 2 0.3060 0.2500 0.7629 1
S S25 2 0.3447 0.7500 0.3646 1
S S26 2 0.3451 0.2500 0.6433 1
S S27 2 0.3876 0.2500 0.9646 1
S S28 2 0.4228 0.7500 0.5369 1
S S29 2 0.4481 0.2500 0.2605 1
S S30 2 0.4781 0.2500 0.1374 1
] | 0.306 | 0.0 | 0.1468 | 0.0 |
MP | LiMn5(CuO6)2 | data_[Li2Mn10Cu4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.3871]
_cell_length_b [8.6681]
_cell_length_c [9.6448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2148]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiMn5(CuO6)2]
_chemical_formula_sum '[Li2 Mn10 Cu4 O24]'
_cell_volume [446.8064]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.9253 0.5000 1
Mn Mn1 4 0.2424 0.7530 0.7419 1
Mn Mn2 2 0.0000 0.0773 0.0000 1
Mn Mn3 2 0.0000 0.4149 0.0000 1
Mn Mn4 2 0.0000 0.5864 0.5000 1
Cu Cu5 2 0.0000 0.2563 0.5000 1
Cu Cu6 2 0.0000 0.7452 0.0000 1
O O7 4 0.0650 0.2442 0.8762 1
O O8 4 0.0654 0.7410 0.3687 1
O O9 4 0.1214 0.4106 0.3971 1
O O10 4 0.1568 0.1074 0.4004 1
O O11 4 0.1577 0.5824 0.9005 1
O O12 4 0.1580 0.9070 0.8981 1
] | 0.244 | 0.083 | 0.125 | 0.0805 |
MP | VOF3 | data_[V4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6021]
_cell_length_b [4.8274]
_cell_length_c [12.8404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3286]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VOF3]
_chemical_formula_sum '[V4 O4 F12]'
_cell_volume [267.4960]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2921 0.6999 0.3188 1
O O1 4 0.0378 0.0512 0.8033 1
F F2 4 0.2027 0.5716 0.9107 1
F F3 4 0.3660 0.0811 0.0796 1
F F4 4 0.4337 0.5915 0.2051 1
] | 2.889 | 0.051 | 0.5393 | 0.0552 |
MP | Li2Mn(CoO3)2 | data_[Li8Mn4Co8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [8.7702]
_cell_length_b [5.1477]
_cell_length_c [10.0755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li2Mn(CoO3)2]
_chemical_formula_sum '[Li8 Mn4 Co8 O24]'
_cell_volume [454.8722]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.1034 0.2500 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
Co Co2 8 0.1628 0.0000 0.5000 1
O O3 16 0.1661 0.1498 0.8929 1
O O4 8 0.0000 0.1785 0.5976 1
] | 1.612 | 0.116 | 0.4086 | 0.104 |
MP | NaH12RuC4S2(Cl2O)2 | data_[Na4H48Ru4C16S8Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.0835]
_cell_length_b [8.1985]
_cell_length_c [13.9828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5004]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaH12RuC4S2(Cl2O)2]
_chemical_formula_sum '[Na4 H48 Ru4 C16 S8 Cl16 O8]'
_cell_volume [1370.0215]
_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 0.3565 0.5027 0.0150 1
H H1 4 0.0058 0.1765 0.7377 1
H H2 4 0.0267 0.1040 0.0945 1
H H3 4 0.0867 0.5074 0.2524 1
H H4 4 0.1489 0.1083 0.0358 1
H H5 4 0.1528 0.1869 0.7864 1
H H6 4 0.1640 0.0820 0.1651 1
H H7 4 0.2622 0.6810 0.3627 1
H H8 4 0.3074 0.7287 0.7568 1
H H9 4 0.3141 0.5532 0.2740 1
H H10 4 0.3712 0.1922 0.1904 1
H H11 4 0.4670 0.0387 0.2452 1
H H12 4 0.4888 0.2494 0.2794 1
Ru Ru13 2 0.0000 0.0000 0.5000 1
Ru Ru14 2 0.5000 0.0000 0.0000 1
C C15 4 0.0885 0.1233 0.7362 1
C C16 4 0.1148 0.1397 0.1019 1
C C17 4 0.3208 0.6722 0.3101 1
C C18 4 0.4583 0.1654 0.2202 1
S S19 4 0.1247 0.1429 0.6167 1
S S20 4 0.4595 0.6935 0.3749 1
Cl Cl21 4 0.0704 0.7358 0.0847 1
Cl Cl22 4 0.1444 0.5182 0.9004 1
Cl Cl23 4 0.3569 0.1784 0.9277 1
Cl Cl24 4 0.3642 0.6459 0.5731 1
O O25 4 0.2458 0.0996 0.6247 1
O O26 4 0.4717 0.6301 0.9052 1
] | 0.069 | 0.22 | 0.0484 | 0.1673 |
MP | KPrO2 | data_[K3Pr3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6795]
_cell_length_b [3.6795]
_cell_length_c [18.9805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KPrO2]
_chemical_formula_sum '[K3 Pr3 O6]'
_cell_volume [222.5407]
_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 0.0000 1
Pr Pr1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2308 1
] | 3.663 | 0.0 | 0.5962 | 0.0 |
MP | Bi3O4F | data_[Bi12O16F4]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.5896]
_cell_length_b [5.7921]
_cell_length_c [5.8297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Bi3O4F]
_chemical_formula_sum '[Bi12 O16 F4]'
_cell_volume [586.8514]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 8 0.1559 0.2074 0.2787 1
Bi Bi1 4 0.0000 0.2930 0.7500 1
O O2 8 0.0712 0.4328 0.1020 1
O O3 8 0.1001 0.0531 0.5564 1
F F4 4 0.2500 0.2500 0.0000 1
] | 2.31 | 0.039 | 0.4875 | 0.0447 |
MP | LiHS | data_[Li8H8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [7.8899]
_cell_length_b [7.8899]
_cell_length_c [6.1888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [LiHS]
_chemical_formula_sum '[Li8 H8 S8]'
_cell_volume [385.2546]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.2500 1
Li Li1 4 0.0000 0.5000 0.2500 1
H H2 8 0.1868 0.2511 0.5000 1
S S3 8 0.0155 0.2498 0.5000 1
] | 3.84 | 0.001 | 0.6077 | 0.0024 |
MP | KAlH4 | data_[K4Al4H16]
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
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.4002]
_cell_length_b [5.4002]
_cell_length_c [12.6071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [KAlH4]
_chemical_formula_sum '[K4 Al4 H16]'
_cell_volume [367.6452]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.0000 0.5000 1
H H2 16 0.0960 0.7695 0.4270 1
] | 4.805 | 0.005 | 0.6632 | 0.0088 |
MP | LiMgH3 | data_[Li6Mg6H18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [4.9585]
_cell_length_b [4.9585]
_cell_length_c [13.3132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [LiMgH3]
_chemical_formula_sum '[Li6 Mg6 H18]'
_cell_volume [283.4749]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.2111 1
Mg Mg1 6 0.0000 0.0000 0.0008 1
H H2 18 0.0076 0.3033 0.6028 1
] | 0.0 | 0.009 | 0.0 | 0.014 |
MP | SiP2H18(C3Br2)2 | data_[Si4P8H72C24Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.2713]
_cell_length_b [8.8144]
_cell_length_c [14.1793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5706]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiP2H18(C3Br2)2]
_chemical_formula_sum '[Si4 P8 H72 C24 Br16]'
_cell_volume [1749.3984]
_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
[
Si Si0 2 0.0000 0.0000 0.0000 1
Si Si1 2 0.5000 0.0000 0.0000 1
P P2 4 0.0767 0.7056 0.4475 1
P P3 4 0.4175 0.2053 0.8844 1
H H4 4 0.0355 0.5519 0.8651 1
H H5 4 0.0457 0.1080 0.5774 1
H H6 4 0.0556 0.1908 0.6967 1
H H7 4 0.0804 0.6006 0.2932 1
H H8 4 0.1407 0.6638 0.1105 1
H H9 4 0.1607 0.7424 0.8387 1
H H10 4 0.1901 0.5939 0.0230 1
H H11 4 0.1931 0.5765 0.4014 1
H H12 4 0.2309 0.7295 0.5895 1
H H13 4 0.2792 0.0791 0.7610 1
H H14 4 0.2807 0.2396 0.4244 1
H H15 4 0.3046 0.2477 0.2097 1
H H16 4 0.3259 0.0735 0.3855 1
H H17 4 0.3757 0.0855 0.7200 1
H H18 4 0.3872 0.1514 0.5127 1
H H19 4 0.4417 0.6393 0.0639 1
H H20 4 0.4587 0.0568 0.3307 1
H H21 4 0.4754 0.7099 0.1923 1
C C22 4 0.0061 0.1458 0.6222 1
C C23 4 0.1338 0.6544 0.3618 1
C C24 4 0.1689 0.6958 0.0535 1
C C25 4 0.3359 0.1501 0.7557 1
C C26 4 0.3454 0.1782 0.4316 1
C C27 4 0.4983 0.1618 0.3627 1
Br Br28 4 0.0795 0.1896 0.9369 1
Br Br29 4 0.1303 0.0116 0.1704 1
Br Br30 4 0.3825 0.0016 0.0759 1
Br Br31 4 0.4076 0.6921 0.3764 1
] | 2.746 | 0.016 | 0.5274 | 0.0221 |
MP | TaMnNO2 | data_[Ta4Mn4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.0617]
_cell_length_b [5.2688]
_cell_length_c [5.6500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0115]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [TaMnNO2]
_chemical_formula_sum '[Ta4 Mn4 N4 O8]'
_cell_volume [228.7394]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.2532 0.2494 0.0094 1
Mn Mn1 4 0.0414 0.2704 0.3868 1
N N2 4 0.4908 0.1237 0.1924 1
O O3 4 0.1667 0.0653 0.2116 1
O O4 4 0.2988 0.4230 0.7023 1
] | 0.86 | 0.146 | 0.2882 | 0.1236 |
MP | Y3I7O | data_[Y6I14O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [8.3854]
_cell_length_b [8.3854]
_cell_length_c [14.8904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Y3I7O]
_chemical_formula_sum '[Y6 I14 O2]'
_cell_volume [906.7428]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 6 0.1470 0.2940 0.7588 1
I I1 6 0.0009 0.5005 0.3735 1
I I2 6 0.1705 0.3410 0.1277 1
I I3 2 0.3333 0.6667 0.6413 1
O O4 2 0.0000 0.0000 0.2962 1
] | 2.58 | 0.067 | 0.5128 | 0.0682 |
MP | La3LuSe6 | data_[La12Lu4Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Lu 1.2700 1.7500 1.0010
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [14.8081]
_cell_length_b [17.7869]
_cell_length_c [4.2036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [La3LuSe6]
_chemical_formula_sum '[La12 Lu4 Se24]'
_cell_volume [1107.1904]
_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 0.0490 0.2185 0.0000 1
La La1 4 0.1807 0.6511 0.0000 1
La La2 4 0.2485 0.9000 0.5000 1
Lu Lu3 2 0.0000 0.0000 0.5000 1
Lu Lu4 2 0.0000 0.5000 0.5000 1
Se Se5 4 0.0233 0.3950 0.0000 1
Se Se6 4 0.0909 0.9217 0.0000 1
Se Se7 4 0.1045 0.7545 0.5000 1
Se Se8 4 0.1253 0.1102 0.5000 1
Se Se9 4 0.1865 0.2899 0.5000 1
Se Se10 4 0.1875 0.5234 0.5000 1
] | 0.484 | 0.0 | 0.2007 | 0.0 |
MP | Li2YIn | data_[Li8Y4In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8601]
_cell_length_b [6.8601]
_cell_length_c [6.8601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2YIn]
_chemical_formula_sum '[Li8 Y4 In4]'
_cell_volume [322.8478]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1
Y Y1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
] | 0.048 | 0.0 | 0.0365 | 0.0 |
MP | ZnFe4NiO8 | data_[Zn8Fe32Ni8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.8787]
_cell_length_b [11.9239]
_cell_length_c [8.3840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZnFe4NiO8]
_chemical_formula_sum '[Zn8 Fe32 Ni8 O64]'
_cell_volume [1187.4979]
_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 4 0.2497 0.2501 0.9913 1
Zn Zn1 2 0.0031 0.0000 0.4992 1
Zn Zn2 2 0.4964 0.0000 0.5030 1
Fe Fe3 4 0.0006 0.1258 0.1254 1
Fe Fe4 4 0.0013 0.2498 0.7534 1
Fe Fe5 4 0.0018 0.3729 0.1257 1
Fe Fe6 4 0.2494 0.1238 0.6275 1
Fe Fe7 4 0.2497 0.3770 0.6276 1
Fe Fe8 4 0.3762 0.2498 0.3767 1
Fe Fe9 2 0.1280 0.5000 0.8707 1
Fe Fe10 2 0.2489 0.0000 0.2561 1
Fe Fe11 2 0.2505 0.5000 0.2534 1
Fe Fe12 2 0.3718 0.5000 0.8731 1
Ni Ni13 4 0.1248 0.2499 0.3746 1
Ni Ni14 2 0.1265 0.0000 0.8736 1
Ni Ni15 2 0.3723 0.0000 0.8721 1
O O16 4 0.0076 0.3842 0.8793 1
O O17 4 0.1174 0.2529 0.1297 1
O O18 4 0.1377 0.2513 0.6262 1
O O19 4 0.2493 0.1185 0.8550 1
O O20 4 0.2504 0.3909 0.8583 1
O O21 4 0.2522 0.1311 0.3899 1
O O22 4 0.2525 0.3711 0.3924 1
O O23 4 0.3647 0.2525 0.6218 1
O O24 4 0.3864 0.2530 0.1329 1
O O25 4 0.4922 0.3831 0.8851 1
O O26 4 0.4963 0.3670 0.3592 1
O O27 4 0.4977 0.1340 0.3653 1
O O28 2 0.1131 0.0000 0.1247 1
O O29 2 0.1203 0.5000 0.1112 1
O O30 2 0.1382 0.5000 0.6388 1
O O31 2 0.1401 0.0000 0.6305 1
O O32 2 0.3570 0.0000 0.6293 1
O O33 2 0.3613 0.5000 0.6379 1
O O34 2 0.3744 0.5000 0.1089 1
O O35 2 0.3820 0.0000 0.1225 1
] | 1.143 | 0.079 | 0.3397 | 0.0775 |
MP | Ho3SbO7 | data_[Ho12Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.4837]
_cell_length_b [10.5453]
_cell_length_c [7.5045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Ho3SbO7]
_chemical_formula_sum '[Ho12 Sb4 O28]'
_cell_volume [592.2406]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.2339 0.2343 0.7469 1
Ho Ho1 4 0.0137 0.5000 0.5000 1
Sb Sb2 4 0.0001 0.0000 0.0000 1
O O3 8 0.1927 0.1270 0.4668 1
O O4 8 0.2014 0.1239 0.0278 1
O O5 4 0.0000 0.0713 0.7500 1
O O6 4 0.0000 0.3623 0.7500 1
O O7 4 0.0000 0.3702 0.2500 1
] | 2.756 | 0.0 | 0.5282 | 0.0 |
MP | Li9Y(NiO4)2 | data_[Li36Y4Ni8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.1726]
_cell_length_b [6.5058]
_cell_length_c [7.7125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li9Y(NiO4)2]
_chemical_formula_sum '[Li36 Y4 Ni8 O32]'
_cell_volume [811.4806]
_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 0.0696 0.0001 0.4596 1
Li Li1 8 0.1272 0.5009 0.8704 1
Li Li2 8 0.2109 0.5092 0.4175 1
Li Li3 4 0.1465 0.7500 0.6378 1
Li Li4 4 0.1466 0.2500 0.6502 1
Li Li5 4 0.1965 0.7500 0.1685 1
Y Y6 4 0.0213 0.2500 0.1746 1
Ni Ni7 4 0.0340 0.7500 0.2210 1
Ni Ni8 4 0.2039 0.2500 0.1692 1
O O9 8 0.0323 0.0120 0.6917 1
O O10 8 0.2219 0.5065 0.6921 1
O O11 4 0.0938 0.7500 0.9968 1
O O12 4 0.1208 0.2500 0.9861 1
O O13 4 0.1312 0.2500 0.3828 1
O O14 4 0.1316 0.7500 0.3895 1
] | 2.795 | 0.088 | 0.5315 | 0.0842 |
MP | MgAl2O4 | data_[Mg24Al48O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7604]
_cell_length_b [5.7604]
_cell_length_c [56.7635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MgAl2O4]
_chemical_formula_sum '[Mg24 Al48 O96]'
_cell_volume [1631.1782]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3 0.0000 0.0000 0.1554 1
Mg Mg1 3 0.0000 0.0000 0.4053 1
Mg Mg2 3 0.0000 0.0000 0.4996 1
Mg Mg3 3 0.0000 0.0000 0.5945 1
Mg Mg4 3 0.0000 0.0000 0.6554 1
Mg Mg5 3 0.0000 0.0000 0.7497 1
Mg Mg6 3 0.0000 0.0000 0.9060 1
Mg Mg7 3 0.0000 0.0000 0.9994 1
Al Al8 9 0.0052 0.5026 0.8754 1
Al Al9 9 0.0056 0.5028 0.6249 1
Al Al10 9 0.0091 0.5046 0.3752 1
Al Al11 9 0.0100 0.5050 0.1252 1
Al Al12 3 0.0000 0.0000 0.0951 1
Al Al13 3 0.0000 0.0000 0.2505 1
Al Al14 3 0.0000 0.0000 0.3453 1
Al Al15 3 0.0000 0.0000 0.8442 1
O O16 9 0.0061 0.5031 0.1894 1
O O17 9 0.0127 0.5064 0.4395 1
O O18 9 0.0140 0.5070 0.6895 1
O O19 9 0.0409 0.5205 0.9388 1
O O20 9 0.1794 0.3588 0.6426 1
O O21 9 0.1803 0.3607 0.1433 1
O O22 9 0.1805 0.3609 0.3931 1
O O23 9 0.1858 0.3717 0.8949 1
O O24 3 0.0000 0.0000 0.0617 1
O O25 3 0.0000 0.0000 0.1907 1
O O26 3 0.0000 0.0000 0.3125 1
O O27 3 0.0000 0.0000 0.4400 1
O O28 3 0.0000 0.0000 0.5583 1
O O29 3 0.0000 0.0000 0.6900 1
O O30 3 0.0000 0.0000 0.8112 1
O O31 3 0.0000 0.0000 0.9400 1
] | 4.03 | 0.033 | 0.6196 | 0.0392 |
MP | Li3MnFe2(BO3)3 | data_[Li6Mn2Fe4B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.2604]
_cell_length_b [6.2843]
_cell_length_c [8.2608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9449]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li3MnFe2(BO3)3]
_chemical_formula_sum '[Li6 Mn2 Fe4 B6 O18]'
_cell_volume [371.5811]
_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 0.0151 0.2505 0.7137 1
Li Li1 2 0.2852 0.2501 0.3015 1
Li Li2 2 0.6988 0.2512 0.9838 1
Mn Mn3 1 0.3715 0.0000 0.0120 1
Mn Mn4 1 0.9880 0.0000 0.3599 1
Fe Fe5 1 0.3674 0.5000 0.0069 1
Fe Fe6 1 0.6398 0.5000 0.6325 1
Fe Fe7 1 0.6412 0.0000 0.6339 1
Fe Fe8 1 0.9938 0.5000 0.3606 1
B B9 2 0.3348 0.2535 0.6671 1
B B10 2 0.6659 0.2535 0.3341 1
B B11 1 0.9991 0.0000 0.9970 1
B B12 1 0.9998 0.5000 0.0003 1
O O13 2 0.1415 0.2535 0.5602 1
O O14 2 0.4209 0.2541 0.8600 1
O O15 2 0.4419 0.2502 0.5803 1
O O16 2 0.4731 0.2534 0.2204 1
O O17 2 0.7451 0.2510 0.5273 1
O O18 2 0.7795 0.2541 0.2543 1
O O19 1 0.0788 0.0000 0.8837 1
O O20 1 0.0865 0.5000 0.8931 1
O O21 1 0.1074 0.5000 0.1943 1
O O22 1 0.1112 0.0000 0.1901 1
O O23 1 0.8052 0.0000 0.9160 1
O O24 1 0.8066 0.5000 0.9143 1
] | 2.842 | 0.006 | 0.5354 | 0.0101 |
MP | WSe2 | data_[W3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.3261]
_cell_length_b [3.3261]
_cell_length_c [32.5904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [WSe2]
_chemical_formula_sum '[W3 Se6]'
_cell_volume [312.2383]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 2 0.3333 0.6667 0.7689 1
W W1 1 0.6667 0.3333 0.0000 1
Se Se2 2 0.3333 0.6667 0.0516 1
Se Se3 2 0.6667 0.3333 0.2827 1
Se Se4 2 0.6667 0.3333 0.8205 1
] | 1.229 | 0.006 | 0.3537 | 0.0101 |
MP | Li4Ti3Mn2Fe3O16 | data_[Li8Ti6Mn4Fe6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3747]
_cell_length_b [5.9069]
_cell_length_c [9.5979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti3Mn2Fe3O16]
_chemical_formula_sum '[Li8 Ti6 Mn4 Fe6 O32]'
_cell_volume [587.7828]
_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 0.0025 0.0000 0.5017 1
Li Li1 2 0.0118 0.0000 0.0111 1
Li Li2 2 0.1660 0.5000 0.6003 1
Li Li3 2 0.3322 0.0000 0.1074 1
Ti Ti4 4 0.4185 0.2498 0.7862 1
Ti Ti5 2 0.3231 0.5000 0.2841 1
Mn Mn6 2 0.1623 0.5000 0.0171 1
Mn Mn7 2 0.3307 0.0000 0.5138 1
Fe Fe8 4 0.0782 0.2592 0.2898 1
Fe Fe9 2 0.1727 0.0000 0.7855 1
O O10 4 0.0836 0.2496 0.8960 1
O O11 4 0.2382 0.2836 0.1562 1
O O12 4 0.2652 0.2197 0.6560 1
O O13 4 0.4105 0.2478 0.4039 1
O O14 2 0.0001 0.0000 0.6872 1
O O15 2 0.0104 0.5000 0.1661 1
O O16 2 0.1668 0.0000 0.4047 1
O O17 2 0.1737 0.5000 0.3984 1
O O18 2 0.3443 0.0000 0.8940 1
O O19 2 0.3462 0.5000 0.8887 1
O O20 2 0.4790 0.0000 0.6581 1
O O21 2 0.4904 0.5000 0.1975 1
] | 0.654 | 0.061 | 0.2437 | 0.0635 |
MP | Sr2Al3Si3HO13 | data_[Sr8Al12Si12H4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.5387]
_cell_length_b [5.6679]
_cell_length_c [10.3686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr2Al3Si3HO13]
_chemical_formula_sum '[Sr8 Al12 Si12 H4 O52]'
_cell_volume [971.9518]
_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 0.0431 0.7500 0.6125 1
Sr Sr1 4 0.1315 0.7500 0.9405 1
Al Al2 8 0.2467 0.0044 0.6888 1
Al Al3 4 0.1101 0.7500 0.2968 1
Si Si4 4 0.0872 0.2500 0.1058 1
Si Si5 4 0.0875 0.2500 0.7840 1
Si Si6 4 0.1632 0.2500 0.4288 1
H H7 4 0.2286 0.7500 0.4828 1
O O8 8 0.1052 0.0140 0.4206 1
O O9 8 0.1357 0.0028 0.1474 1
O O10 8 0.1380 0.0145 0.7407 1
O O11 4 0.0009 0.7500 0.2829 1
O O12 4 0.0024 0.7500 0.8403 1
O O13 4 0.0861 0.2500 0.9445 1
O O14 4 0.2218 0.7500 0.2958 1
O O15 4 0.2248 0.2500 0.5581 1
O O16 4 0.2278 0.7500 0.5780 1
O O17 4 0.2322 0.2500 0.3103 1
] | 5.128 | 0.027 | 0.6795 | 0.0335 |
MP | BaBPO5 | data_[Ba3B3P3O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [7.2284]
_cell_length_b [7.2284]
_cell_length_c [7.0631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [BaBPO5]
_chemical_formula_sum '[Ba3 B3 P3 O15]'
_cell_volume [319.6033]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.6066 0.3333 1
B B1 3 0.0000 0.0928 0.3333 1
P P2 3 0.0000 0.6123 0.8333 1
O O3 6 0.1386 0.8181 0.7028 1
O O4 6 0.1426 0.5745 0.9657 1
O O5 3 0.0000 0.0396 0.8333 1
] | 5.495 | 0.0 | 0.6969 | 0.0 |
MP | Na2PO3F | data_[Na16P8O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.5048]
_cell_length_b [7.0251]
_cell_length_c [19.2315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Na2PO3F]
_chemical_formula_sum '[Na16 P8 O24 F8]'
_cell_volume [743.7165]
_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 0.2158 0.9387 0.6914 1
Na Na1 4 0.2382 0.2208 0.8660 1
Na Na2 4 0.2424 0.5798 0.5393 1
Na Na3 4 0.2467 0.7110 0.8780 1
P P4 4 0.1985 0.5266 0.2117 1
P P5 4 0.2401 0.9797 0.0312 1
O O6 4 0.0153 0.9657 0.5624 1
O O7 4 0.0229 0.0611 0.0705 1
O O8 4 0.0743 0.0521 0.2983 1
O O9 4 0.1858 0.6187 0.6632 1
O O10 4 0.2173 0.4784 0.7871 1
O O11 4 0.2223 0.9957 0.9525 1
F F12 4 0.1838 0.2695 0.6840 1
F F13 4 0.2176 0.7493 0.0446 1
] | 4.491 | 0.024 | 0.6464 | 0.0305 |
MP | KAlCr2(HO4)2 | data_[K2Al2Cr4H4O16]
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
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.4654]
_cell_length_b [5.3743]
_cell_length_c [7.6792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KAlCr2(HO4)2]
_chemical_formula_sum '[K2 Al2 Cr4 H4 O16]'
_cell_volume [429.0693]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.5000 1
Al Al1 2 0.0000 0.0000 0.0000 1
Cr Cr2 4 0.1100 0.5000 0.2805 1
H H3 4 0.1887 0.0000 0.0834 1
O O4 8 0.0203 0.2367 0.1822 1
O O5 4 0.1476 0.5000 0.5091 1
O O6 4 0.2382 0.5000 0.2419 1
] | 1.299 | 0.676 | 0.3646 | 0.3589 |
MP | MnP2O7 | data_[Mn8P16O56]
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 [9.4605]
_cell_length_b [8.0320]
_cell_length_c [13.1552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9461]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnP2O7]
_chemical_formula_sum '[Mn8 P16 O56]'
_cell_volume [939.6503]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.1443 0.2657 0.6428 1
P P1 8 0.1261 0.4600 0.4300 1
P P2 8 0.1664 0.0839 0.8637 1
O O3 8 0.0151 0.8976 0.3815 1
O O4 8 0.0169 0.4556 0.6453 1
O O5 8 0.0948 0.3066 0.4901 1
O O6 8 0.1806 0.0933 0.3237 1
O O7 8 0.2002 0.2259 0.7978 1
O O8 8 0.2061 0.4008 0.0186 1
O O9 8 0.2274 0.5819 0.8646 1
] | 1.031 | 0.031 | 0.3205 | 0.0374 |
MP | La3GaGe5O16 | data_[La6Ga2Ge10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8890]
_cell_length_b [8.2130]
_cell_length_c [15.8660]
_cell_angle_alpha [89.2552]
_cell_angle_beta [85.7218]
_cell_angle_gamma [89.9613]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La3GaGe5O16]
_chemical_formula_sum '[La6 Ga2 Ge10 O32]'
_cell_volume [635.2423]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0213 0.7377 0.9646 1
La La1 2 0.0223 0.1347 0.7505 1
La La2 2 0.0269 0.7358 0.5451 1
Ga Ga3 2 0.4936 0.8067 0.7434 1
Ge Ge4 2 0.0097 0.5674 0.7561 1
Ge Ge5 2 0.4470 0.5667 0.3613 1
Ge Ge6 2 0.4786 0.4379 0.8739 1
Ge Ge7 2 0.4798 0.0556 0.9115 1
Ge Ge8 2 0.4842 0.9441 0.4144 1
O O9 2 0.1187 0.0628 0.9052 1
O O10 2 0.1290 0.9188 0.4053 1
O O11 2 0.1891 0.2827 0.3075 1
O O12 2 0.2042 0.6066 0.2826 1
O O13 2 0.2072 0.7208 0.8135 1
O O14 2 0.2375 0.3925 0.7966 1
O O15 2 0.2384 0.5233 0.4536 1
O O16 2 0.2515 0.4782 0.9619 1
O O17 2 0.2551 0.4158 0.1472 1
O O18 2 0.2861 0.5820 0.6582 1
O O19 2 0.3101 0.9344 0.6637 1
O O20 2 0.3320 0.7484 0.1097 1
O O21 2 0.3713 0.2449 0.6393 1
O O22 2 0.3956 0.0076 0.1967 1
O O23 2 0.4489 0.1456 0.4816 1
O O24 2 0.4535 0.1354 0.0333 1
] | 3.253 | 0.015 | 0.5675 | 0.021 |
MP | Na4Zr2Ti(CO4)4 | data_[Na16Zr8Ti4C16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
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 [10.3140]
_cell_length_b [6.7307]
_cell_length_c [18.1971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0645]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na4Zr2Ti(CO4)4]
_chemical_formula_sum '[Na16 Zr8 Ti4 C16 O64]'
_cell_volume [1260.0727]
_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 0.1028 0.4403 0.0817 1
Na Na1 8 0.1281 0.0867 0.5663 1
Zr Zr2 8 0.1923 0.1879 0.2478 1
Ti Ti3 4 0.0000 0.3074 0.7500 1
C C4 8 0.0946 0.1650 0.3834 1
C C5 8 0.1499 0.3520 0.8995 1
O O6 8 0.0209 0.1909 0.3216 1
O O7 8 0.0377 0.3080 0.8646 1
O O8 8 0.0486 0.1440 0.4450 1
O O9 8 0.1355 0.4967 0.2399 1
O O10 8 0.1361 0.1210 0.7371 1
O O11 8 0.1550 0.4309 0.9625 1
O O12 8 0.2197 0.1680 0.3727 1
O O13 8 0.2412 0.1840 0.1325 1
] | 3.174 | 0.0 | 0.5617 | 0.0 |
MP | Ba5Re3ClO15 | data_[Ba10Re6Cl2O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [11.1246]
_cell_length_b [11.1246]
_cell_length_c [7.9377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Ba5Re3ClO15]
_chemical_formula_sum '[Ba10 Re6 Cl2 O30]'
_cell_volume [850.7403]
_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 6 0.0000 0.2642 0.7268 1
Ba Ba1 4 0.3333 0.6667 0.4860 1
Re Re2 6 0.0000 0.3912 0.2812 1
Cl Cl3 2 0.0000 0.0000 0.4423 1
O O4 12 0.1305 0.5533 0.7416 1
O O5 12 0.1317 0.3894 0.4219 1
O O6 6 0.0000 0.2962 0.1032 1
] | 2.526 | 0.0 | 0.5079 | 0.0 |
MP | LiV3(OF3)2 | data_[Li2V6O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2280]
_cell_length_b [7.2075]
_cell_length_c [7.5308]
_cell_angle_alpha [78.7635]
_cell_angle_beta [88.6197]
_cell_angle_gamma [89.4481]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiV3(OF3)2]
_chemical_formula_sum '[Li2 V6 O4 F12]'
_cell_volume [278.2450]
_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 0.2206 0.1622 0.1652 1
V V1 2 0.2446 0.1709 0.6753 1
V V2 2 0.2521 0.6835 0.6853 1
V V3 2 0.2832 0.6670 0.1831 1
O O4 2 0.1240 0.9270 0.6874 1
O O5 2 0.4110 0.4237 0.7020 1
F F6 2 0.0521 0.1988 0.9095 1
F F7 2 0.0815 0.4219 0.1930 1
F F8 2 0.0962 0.6877 0.4262 1
F F9 2 0.4135 0.2051 0.4280 1
F F10 2 0.4161 0.6878 0.9315 1
F F11 2 0.4257 0.9256 0.1927 1
] | 1.268 | 0.08 | 0.3598 | 0.0783 |
MP | TlHg6Se4Br5 | data_[Tl4Hg24Se16Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [14.9254]
_cell_length_b [14.9254]
_cell_length_c [9.0910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [TlHg6Se4Br5]
_chemical_formula_sum '[Tl4 Hg24 Se16 Br20]'
_cell_volume [2025.1763]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.5000 0.2500 1
Hg Hg1 16 0.0394 0.1764 0.2622 1
Hg Hg2 8 0.1363 0.7605 0.0000 1
Se Se3 16 0.1301 0.7959 0.2768 1
Br Br4 8 0.0669 0.3125 0.0000 1
Br Br5 8 0.0699 0.3315 0.5000 1
Br Br6 2 0.0000 0.0000 0.0000 1
Br Br7 2 0.0000 0.0000 0.5000 1
] | 1.989 | 0.013 | 0.4539 | 0.0188 |
MP | Li2VCrO4 | data_[Li4V2Cr2O8]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1421]
_cell_length_b [5.1701]
_cell_length_c [6.0062]
_cell_angle_alpha [106.8505]
_cell_angle_beta [90.0262]
_cell_angle_gamma [100.0220]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2VCrO4]
_chemical_formula_sum '[Li4 V2 Cr2 O8]'
_cell_volume [150.2674]
_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 0.4983 0.0034 0.7550 1
Li Li1 1 0.0000 0.0000 0.0000 1
Li Li2 1 0.0000 0.0000 0.5000 1
V V3 2 0.2498 0.4994 0.3754 1
Cr Cr4 2 0.2496 0.4989 0.8767 1
O O5 2 0.1202 0.7277 0.1780 1
O O6 2 0.1205 0.7284 0.6888 1
O O7 2 0.3748 0.2740 0.5689 1
O O8 2 0.3771 0.2761 0.0689 1
] | 1.801 | 0.006 | 0.4323 | 0.0101 |
MP | MgTa2O6 | data_[Mg2Ta4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P4_2/mnm]
_cell_length_a [4.7783]
_cell_length_b [4.7783]
_cell_length_c [9.2644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [MgTa2O6]
_chemical_formula_sum '[Mg2 Ta4 O12]'
_cell_volume [211.5294]
_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
Ta Ta1 4 0.0000 0.0000 0.3320 1
O O2 8 0.2026 0.7974 0.1763 1
O O3 4 0.1889 0.8111 0.5000 1
] | 2.84 | 0.0 | 0.5353 | 0.0 |
MP | Mo6H10N2Cl14O | data_[Mo12H20N4Cl28O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.9078]
_cell_length_b [13.3167]
_cell_length_c [13.3522]
_cell_angle_alpha [75.5717]
_cell_angle_beta [71.6149]
_cell_angle_gamma [70.5933]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mo6H10N2Cl14O]
_chemical_formula_sum '[Mo12 H20 N4 Cl28 O2]'
_cell_volume [1556.1347]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 1 0.0701 0.3118 0.0606 1
Mo Mo1 1 0.1666 0.5234 0.0855 1
Mo Mo2 1 0.1978 0.4748 0.8360 1
Mo Mo3 1 0.3045 0.1555 0.5192 1
Mo Mo4 1 0.3287 0.9133 0.4758 1
Mo Mo5 1 0.4282 0.9376 0.6801 1
Mo Mo6 1 0.5782 0.0571 0.3091 1
Mo Mo7 1 0.6764 0.0850 0.5241 1
Mo Mo8 1 0.7111 0.8329 0.4718 1
Mo Mo9 1 0.8017 0.5247 0.1623 1
Mo Mo10 1 0.8314 0.4754 0.9128 1
Mo Mo11 1 0.9298 0.6910 0.9353 1
H H12 1 0.0213 0.0780 0.9903 1
H H13 1 0.0356 0.9688 0.9422 1
H H14 1 0.1412 0.5700 0.4495 1
H H15 1 0.2316 0.8346 0.2378 1
H H16 1 0.2405 0.6506 0.4488 1
H H17 1 0.2758 0.5221 0.5169 1
H H18 1 0.2867 0.7523 0.1593 1
H H19 1 0.3209 0.5452 0.3810 1
H H20 1 0.3798 0.0220 0.0259 1
H H21 1 0.4280 0.8971 0.0902 1
H H22 1 0.5242 0.9898 0.0789 1
H H23 1 0.5444 0.9366 0.9721 1
H H24 1 0.6401 0.4545 0.5677 1
H H25 1 0.7259 0.2421 0.8333 1
H H26 1 0.7409 0.4441 0.6512 1
H H27 1 0.7848 0.5098 0.5236 1
H H28 1 0.7853 0.1629 0.7511 1
H H29 1 0.8131 0.3727 0.5484 1
H H30 1 0.8732 0.0301 0.0227 1
H H31 1 0.9237 0.0894 0.8975 1
N N32 1 0.2453 0.5707 0.4494 1
N N33 1 0.4705 0.9606 0.0419 1
N N34 1 0.7453 0.4454 0.5716 1
N N35 1 0.9652 0.0417 0.9624 1
Cl Cl36 1 0.0105 0.4353 0.2517 1
Cl Cl37 1 0.0234 0.6343 0.7524 1
Cl Cl38 1 0.0649 0.3522 0.8155 1
Cl Cl39 1 0.1229 0.3263 0.5400 1
Cl Cl40 1 0.1320 0.1137 0.0931 1
Cl Cl41 1 0.1677 0.0394 0.6682 1
Cl Cl42 1 0.1808 0.8220 0.4324 1
Cl Cl43 1 0.2226 0.1039 0.3856 1
Cl Cl44 1 0.2841 0.6012 0.8969 1
Cl Cl45 1 0.3022 0.5674 0.1852 1
Cl Cl46 1 0.3291 0.3200 0.9542 1
Cl Cl47 1 0.3512 0.8912 0.8715 1
Cl Cl48 1 0.3800 0.4496 0.6643 1
Cl Cl49 1 0.4111 0.7742 0.6302 1
Cl Cl50 1 0.4349 0.1337 0.6722 1
Cl Cl51 1 0.4830 0.2407 0.3722 1
Cl Cl52 1 0.6119 0.5496 0.3267 1
Cl Cl53 1 0.6250 0.1042 0.1122 1
Cl Cl54 1 0.6253 0.8591 0.3044 1
Cl Cl55 1 0.6427 0.6070 0.0316 1
Cl Cl56 1 0.6720 0.4401 0.8246 1
Cl Cl57 1 0.7002 0.8527 0.6599 1
Cl Cl58 1 0.7966 0.3404 0.1517 1
Cl Cl59 1 0.8185 0.1812 0.5668 1
Cl Cl60 1 0.8260 0.8846 0.8845 1
Cl Cl61 1 0.8566 0.0061 0.3679 1
Cl Cl62 1 0.8612 0.7011 0.1317 1
Cl Cl63 1 0.8796 0.6478 0.4587 1
O O64 1 0.2797 0.8268 0.1626 1
O O65 1 0.7766 0.1666 0.8257 1
] | 1.311 | 0.398 | 0.3664 | 0.2539 |
MP | Sm3CuSe6 | data_[Sm12Cu4Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [7.9094]
_cell_length_b [7.2113]
_cell_length_c [17.2855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Sm3CuSe6]
_chemical_formula_sum '[Sm12 Cu4 Se24]'
_cell_volume [985.9134]
_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 4 0.0564 0.7724 0.5877 1
Sm Sm1 4 0.0564 0.7327 0.2523 1
Sm Sm2 4 0.0601 0.7600 0.9097 1
Cu Cu3 4 0.2074 0.3972 0.5256 1
Se Se4 4 0.0911 0.6123 0.0826 1
Se Se5 4 0.0962 0.6126 0.4201 1
Se Se6 4 0.0987 0.6222 0.7489 1
Se Se7 4 0.2464 0.0750 0.3214 1
Se Se8 4 0.2478 0.0758 0.1795 1
Se Se9 4 0.2491 0.0700 0.5002 1
] | 0.844 | 0.006 | 0.285 | 0.0101 |
MP | ZrTl2PbS4 | data_[Zr4Tl8Pb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Tl 1.6200 1.9000 1.3325
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.6421]
_cell_length_b [8.3081]
_cell_length_c [6.8819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZrTl2PbS4]
_chemical_formula_sum '[Zr4 Tl8 Pb4 S16]'
_cell_volume [846.0053]
_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
[
Zr Zr0 4 0.0000 0.1231 0.2500 1
Tl Tl1 8 0.2495 0.3742 0.2339 1
Pb Pb2 4 0.0000 0.3752 0.7500 1
S S3 8 0.0962 0.1036 0.0021 1
S S4 8 0.1058 0.3391 0.4633 1
] | 0.955 | 0.0 | 0.3066 | 0.0 |
MP | KZrCuSe3 | data_[K4Zr4Cu4Se12]
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
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9073]
_cell_length_b [14.9547]
_cell_length_c [10.2418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KZrCuSe3]
_chemical_formula_sum '[K4 Zr4 Cu4 Se12]'
_cell_volume [598.4561]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2507 0.7500 1
Zr Zr1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.4685 0.2500 1
Se Se3 8 0.0000 0.3776 0.0541 1
Se Se4 4 0.0000 0.0683 0.2500 1
] | 0.214 | 0.0 | 0.1137 | 0.0 |
MP | Li3Cr(CO3)3 | data_[Li12Cr4C12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [9.4898]
_cell_length_b [9.7099]
_cell_length_c [7.0877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Li3Cr(CO3)3]
_chemical_formula_sum '[Li12 Cr4 C12 O36]'
_cell_volume [653.0891]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0506 1
Li Li1 4 0.2500 0.1851 0.0126 1
Li Li2 4 0.2500 0.4849 0.8799 1
Cr Cr3 4 0.2500 0.2646 0.5457 1
C C4 8 0.0164 0.2833 0.8424 1
C C5 4 0.2500 0.4670 0.2359 1
O O6 8 0.0561 0.1744 0.9228 1
O O7 8 0.1027 0.3565 0.7338 1
O O8 8 0.1121 0.1692 0.3637 1
O O9 4 0.2500 0.0936 0.6846 1
O O10 4 0.2500 0.3709 0.1153 1
O O11 4 0.2500 0.4467 0.4211 1
] | 2.229 | 0.059 | 0.4794 | 0.0618 |
MP | ClO2 | data_[Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.6742]
_cell_length_b [10.9385]
_cell_length_c [7.0763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ClO2]
_chemical_formula_sum '[Cl8 O16]'
_cell_volume [439.2037]
_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
[
Cl Cl0 8 0.1726 0.6083 0.9926 1
O O1 8 0.0966 0.7062 0.8610 1
O O2 8 0.2079 0.0157 0.4058 1
] | 0.965 | 0.0 | 0.3084 | 0.0 |
MP | Na2FeO2 | data_[Na8Fe4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.0065]
_cell_length_b [10.5928]
_cell_length_c [8.5060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na2FeO2]
_chemical_formula_sum '[Na8 Fe4 O8]'
_cell_volume [270.8964]
_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 0.1088 0.3472 1
Na Na1 4 0.0000 0.3564 0.1673 1
Fe Fe2 4 0.0000 0.3775 0.5038 1
O O3 4 0.0000 0.0151 0.0926 1
O O4 4 0.0000 0.2272 0.9040 1
] | 0.041 | 0.071 | 0.0323 | 0.0714 |
MP | KNa4Te2PdO22 | data_[K2Na8Te4Pd2O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4057]
_cell_length_b [11.3678]
_cell_length_c [11.7522]
_cell_angle_alpha [94.4804]
_cell_angle_beta [91.3038]
_cell_angle_gamma [104.6531]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KNa4Te2PdO22]
_chemical_formula_sum '[K2 Na8 Te4 Pd2 O44]'
_cell_volume [953.3421]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2792 0.9197 0.2972 1
Na Na1 2 0.1232 0.5320 0.2043 1
Na Na2 2 0.1734 0.9766 0.6355 1
Na Na3 2 0.3961 0.8520 0.8492 1
Na Na4 2 0.4122 0.4654 0.7448 1
Te Te5 2 0.1847 0.2605 0.3227 1
Te Te6 2 0.2847 0.1438 0.8821 1
Pd Pd7 2 0.0652 0.0852 0.1099 1
O O8 2 0.0391 0.0629 0.8022 1
O O9 2 0.0421 0.8104 0.7699 1
O O10 2 0.0463 0.2835 0.6597 1
O O11 2 0.0814 0.3907 0.6328 1
O O12 2 0.1121 0.3857 0.4131 1
O O13 2 0.1245 0.6274 0.9069 1
O O14 2 0.1424 0.1540 0.4423 1
O O15 2 0.1611 0.6580 0.0107 1
O O16 2 0.1623 0.2183 0.0095 1
O O17 2 0.1720 0.9903 0.9866 1
O O18 2 0.2154 0.4677 0.9190 1
O O19 2 0.2635 0.4971 0.0212 1
O O20 2 0.2928 0.1515 0.2215 1
O O21 2 0.3036 0.4002 0.2475 1
O O22 2 0.3308 0.2791 0.7985 1
O O23 2 0.3590 0.0667 0.4893 1
O O24 2 0.3651 0.7071 0.3962 1
O O25 2 0.3959 0.0383 0.7912 1
O O26 2 0.3970 0.7770 0.5701 1
O O27 2 0.4386 0.6244 0.4198 1
O O28 2 0.4642 0.6900 0.5945 1
O O29 2 0.4987 0.1873 0.9838 1
] | 0.0 | 0.339 | 0.0 | 0.2274 |
MP | Li3Cu2Ni5O12 | data_[Li9Cu6Ni15O36]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0239]
_cell_length_b [5.0337]
_cell_length_c [28.4577]
_cell_angle_alpha [91.1533]
_cell_angle_beta [91.6300]
_cell_angle_gamma [116.7216]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Cu2Ni5O12]
_chemical_formula_sum '[Li9 Cu6 Ni15 O36]'
_cell_volume [642.0951]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0014 0.8149 0.1669 1
Li Li1 1 0.0198 0.1754 0.0847 1
Li Li2 1 0.3211 0.5146 0.6689 1
Li Li3 1 0.3362 0.1495 0.4998 1
Li Li4 1 0.3517 0.5095 0.4174 1
Li Li5 1 0.6535 0.8487 0.0021 1
Li Li6 1 0.6732 0.8249 0.7504 1
Li Li7 1 0.9831 0.1782 0.3346 1
Li Li8 1 0.9856 0.1802 0.8316 1
Cu Cu9 1 0.0008 0.4989 0.7500 1
Cu Cu10 1 0.3274 0.8410 0.5837 1
Cu Cu11 1 0.3470 0.8261 0.0835 1
Cu Cu12 1 0.6533 0.1756 0.9167 1
Cu Cu13 1 0.6778 0.1605 0.4166 1
Cu Cu14 1 0.9904 0.5081 0.2501 1
Ni Ni15 1 0.0040 0.8250 0.4162 1
Ni Ni16 1 0.0045 0.5005 0.4993 1
Ni Ni17 1 0.3250 0.5037 0.9171 1
Ni Ni18 1 0.3295 0.8205 0.3341 1
Ni Ni19 1 0.3330 0.1788 0.2497 1
Ni Ni20 1 0.3400 0.1584 0.7500 1
Ni Ni21 1 0.3409 0.8328 0.8322 1
Ni Ni22 1 0.6544 0.8322 0.2498 1
Ni Ni23 1 0.6650 0.1581 0.6679 1
Ni Ni24 1 0.6687 0.5107 0.5834 1
Ni Ni25 1 0.6692 0.1707 0.1657 1
Ni Ni26 1 0.6725 0.4895 0.0833 1
Ni Ni27 1 0.9887 0.1627 0.5833 1
Ni Ni28 1 0.9966 0.8322 0.9167 1
Ni Ni29 1 0.9986 0.4867 0.0015 1
O O30 1 0.0083 0.8364 0.2845 1
O O31 1 0.0159 0.8404 0.5474 1
O O32 1 0.0237 0.2033 0.7136 1
O O33 1 0.0451 0.5509 0.3743 1
O O34 1 0.0493 0.8443 0.7848 1
O O35 1 0.0594 0.5415 0.8713 1
O O36 1 0.2779 0.8043 0.4589 1
O O37 1 0.2880 0.7690 0.9622 1
O O38 1 0.2962 0.5062 0.2877 1
O O39 1 0.2973 0.4731 0.7863 1
O O40 1 0.3055 0.5162 0.5465 1
O O41 1 0.3249 0.1535 0.8819 1
O O42 1 0.3276 0.1112 0.3815 1
O O43 1 0.3435 0.1685 0.6183 1
O O44 1 0.3622 0.5299 0.0467 1
O O45 1 0.3766 0.1591 0.1181 1
O O46 1 0.3789 0.8856 0.7075 1
O O47 1 0.3807 0.8949 0.2053 1
O O48 1 0.6129 0.1170 0.7927 1
O O49 1 0.6174 0.0996 0.2935 1
O O50 1 0.6349 0.8425 0.6213 1
O O51 1 0.6472 0.8622 0.8799 1
O O52 1 0.6531 0.4512 0.7152 1
O O53 1 0.6657 0.8265 0.1181 1
O O54 1 0.6761 0.5022 0.9514 1
O O55 1 0.6818 0.5140 0.2141 1
O O56 1 0.6958 0.8649 0.3795 1
O O57 1 0.7045 0.2202 0.5392 1
O O58 1 0.7060 0.4933 0.4510 1
O O59 1 0.7163 0.2172 0.0413 1
O O60 1 0.9427 0.4640 0.1267 1
O O61 1 0.9553 0.4335 0.6271 1
O O62 1 0.9670 0.1803 0.9539 1
O O63 1 0.9672 0.1836 0.2131 1
O O64 1 0.9956 0.7766 0.0488 1
O O65 1 0.9996 0.1672 0.4518 1
] | 0.091 | 0.045 | 0.0599 | 0.0501 |
MP | Ba6YCl15 | data_[Ba48Y8Cl120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.0744]
_cell_length_b [15.5927]
_cell_length_c [31.0559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba6YCl15]
_chemical_formula_sum '[Ba48 Y8 Cl120]'
_cell_volume [7299.7052]
_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 0.0139 0.0104 0.6134 1
Ba Ba1 8 0.0338 0.4254 0.3535 1
Ba Ba2 8 0.1963 0.2566 0.6377 1
Ba Ba3 8 0.2115 0.0273 0.7431 1
Ba Ba4 8 0.2244 0.4468 0.4773 1
Ba Ba5 8 0.2375 0.3199 0.8720 1
Y Y6 8 0.2278 0.4757 0.1134 1
Cl Cl7 8 0.0760 0.1323 0.6890 1
Cl Cl8 8 0.1062 0.4441 0.9190 1
Cl Cl9 8 0.1134 0.1003 0.1818 1
Cl Cl10 8 0.1163 0.4358 0.6691 1
Cl Cl11 8 0.1176 0.1479 0.5649 1
Cl Cl12 8 0.1220 0.3886 0.0645 1
Cl Cl13 8 0.1419 0.1487 0.8824 1
Cl Cl14 8 0.1423 0.4312 0.8030 1
Cl Cl15 8 0.1426 0.3110 0.4151 1
Cl Cl16 8 0.1468 0.0234 0.4456 1
Cl Cl17 8 0.1520 0.0908 0.0596 1
Cl Cl18 8 0.1552 0.3897 0.5667 1
Cl Cl19 8 0.1566 0.0594 0.3314 1
Cl Cl20 8 0.1671 0.3578 0.1743 1
Cl Cl21 8 0.1757 0.3303 0.2972 1
] | 4.694 | 0.095 | 0.6574 | 0.0893 |
MP | Li3CuF6 | data_[Li24Cu8F48]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.1939]
_cell_length_b [9.1706]
_cell_length_c [17.2971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Li3CuF6]
_chemical_formula_sum '[Li24 Cu8 F48]'
_cell_volume [823.8852]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1977 0.7481 0.1701 1
Li Li1 8 0.2129 0.0566 0.5730 1
Li Li2 8 0.2925 0.0769 0.1289 1
Cu Cu3 4 0.1937 0.7500 0.0000 1
Cu Cu4 4 0.2611 0.0548 0.7500 1
F F5 8 0.0298 0.0026 0.6679 1
F F6 8 0.0731 0.2384 0.0777 1
F F7 8 0.2151 0.5480 0.5306 1
F F8 8 0.4084 0.6766 0.0821 1
F F9 8 0.4973 0.5948 0.6687 1
F F10 4 0.0894 0.2400 0.7500 1
F F11 4 0.3914 0.6400 0.2500 1
] | 0.61 | 0.056 | 0.2332 | 0.0594 |
MP | Li4Zr3O8 | data_[Li8Zr6O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [6.1466]
_cell_length_b [9.0384]
_cell_length_c [6.2161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [Li4Zr3O8]
_chemical_formula_sum '[Li8 Zr6 O16]'
_cell_volume [345.3384]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.2446 1
Li Li1 2 0.0000 0.0000 0.5000 1
Li Li2 2 0.0000 0.5000 0.0000 1
Zr Zr3 4 0.2500 0.2500 0.7227 1
Zr Zr4 2 0.0000 0.0000 0.0000 1
O O5 8 0.2414 0.0223 0.7677 1
O O6 4 0.0000 0.2327 0.5000 1
O O7 4 0.0000 0.2410 0.0000 1
] | 3.148 | 0.067 | 0.5597 | 0.0682 |
MP | RbSO4 | data_[Rb4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.6104]
_cell_length_b [7.9366]
_cell_length_c [7.6717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [RbSO4]
_chemical_formula_sum '[Rb4 S4 O16]'
_cell_volume [429.2230]
_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 2 0.2155 0.4904 0.9587 1
Rb Rb1 2 0.2184 0.7473 0.4637 1
S S2 2 0.2598 0.2431 0.4733 1
S S3 2 0.2612 0.9939 0.9762 1
O O4 2 0.1019 0.1123 0.8922 1
O O5 2 0.1103 0.1194 0.3759 1
O O6 2 0.1852 0.3769 0.5624 1
O O7 2 0.2044 0.8524 0.0705 1
O O8 2 0.3196 0.9177 0.8269 1
O O9 2 0.3316 0.3263 0.3377 1
O O10 2 0.4251 0.1548 0.6154 1
O O11 2 0.4299 0.0845 0.1088 1
] | 0.065 | 0.067 | 0.0462 | 0.0682 |
MP | Mo3(NO5)2 | data_[Mo12N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7226]
_cell_length_b [8.8209]
_cell_length_c [9.3181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5373]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mo3(NO5)2]
_chemical_formula_sum '[Mo12 N8 O40]'
_cell_volume [1127.8639]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 8 0.0930 0.0930 0.4926 1
Mo Mo1 4 0.0000 0.3098 0.7500 1
N N2 8 0.1979 0.4189 0.0505 1
O O3 8 0.0467 0.1178 0.9652 1
O O4 8 0.0495 0.4300 0.8776 1
O O5 8 0.1131 0.2083 0.6706 1
O O6 8 0.1187 0.1863 0.3370 1
O O7 8 0.2372 0.0520 0.0262 1
] | 0.482 | 0.403 | 0.2001 | 0.256 |
MP | Sn5(PO5)2 | data_[Sn10P4O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2895]
_cell_length_b [7.3234]
_cell_length_c [13.2359]
_cell_angle_alpha [87.9151]
_cell_angle_beta [86.0841]
_cell_angle_gamma [61.8168]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sn5(PO5)2]
_chemical_formula_sum '[Sn10 P4 O20]'
_cell_volume [621.3572]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0056 0.3027 0.8317 1
Sn Sn1 2 0.0676 0.7609 0.8686 1
Sn Sn2 2 0.1931 0.1968 0.3788 1
Sn Sn3 2 0.3265 0.6948 0.6236 1
Sn Sn4 2 0.4369 0.7837 0.1404 1
P P5 2 0.0617 0.8015 0.3961 1
P P6 2 0.4709 0.2429 0.1227 1
O O7 2 0.0679 0.7013 0.7127 1
O O8 2 0.0832 0.7058 0.5061 1
O O9 2 0.1081 0.9128 0.1464 1
O O10 2 0.1085 0.6262 0.3196 1
O O11 2 0.1676 0.0281 0.6123 1
O O12 2 0.2231 0.8820 0.3782 1
O O13 2 0.3118 0.4765 0.1130 1
O O14 2 0.3545 0.1221 0.1667 1
O O15 2 0.3556 0.7837 0.8053 1
O O16 2 0.4152 0.8469 0.9805 1
] | 2.698 | 0.0 | 0.5232 | 0.0 |
MP | RbBe2F5 | data_[Rb1Be2F5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7221]
_cell_length_b [4.7387]
_cell_length_c [6.2122]
_cell_angle_alpha [91.0457]
_cell_angle_beta [91.3240]
_cell_angle_gamma [119.5400]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbBe2F5]
_chemical_formula_sum '[Rb1 Be2 F5]'
_cell_volume [120.8340]
_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 0.9862 0.9996 0.9908 1
Be Be1 1 0.2990 0.6911 0.3973 1
Be Be2 1 0.6255 0.3523 0.5808 1
F F3 1 0.3390 0.0352 0.4635 1
F F4 1 0.3433 0.6669 0.1594 1
F F5 1 0.5506 0.6411 0.5424 1
F F6 1 0.6541 0.3134 0.8191 1
F F7 1 0.9443 0.4274 0.4597 1
] | 7.089 | 0.0 | 0.7615 | 0.0 |
MP | K3CuO2 | data_[K24Cu8O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [8.6737]
_cell_length_b [8.6737]
_cell_length_c [13.4969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [K3CuO2]
_chemical_formula_sum '[K24 Cu8 O16]'
_cell_volume [1015.4111]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0348 0.5639 0.7487 1
K K1 8 0.1540 0.2650 0.8927 1
K K2 4 0.0244 0.9756 0.7500 1
K K3 4 0.0563 0.0563 0.5000 1
Cu Cu4 8 0.2357 0.7640 0.5843 1
O O5 8 0.0258 0.7630 0.5832 1
O O6 8 0.0549 0.2673 0.6702 1
] | 1.522 | 0.0 | 0.3967 | 0.0 |
MP | Be3Al2(SiO3)6 | data_[Be6Al4Si12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6/mcc]
_cell_length_a [9.3035]
_cell_length_b [9.3035]
_cell_length_c [9.2776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [192]
_chemical_formula_structural [Be3Al2(SiO3)6]
_chemical_formula_sum '[Be6 Al4 Si12 O36]'
_cell_volume [695.4330]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 6 0.0000 0.5000 0.2500 1
Al Al1 4 0.3333 0.6667 0.2500 1
Si Si2 12 0.1151 0.3873 0.5000 1
O O3 24 0.1447 0.4984 0.3542 1
O O4 12 0.0739 0.3095 0.0000 1
] | 5.332 | 0.001 | 0.6893 | 0.0024 |
MP | Sm3CrSe6 | data_[Sm12Cr4Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [14.1860]
_cell_length_b [16.9253]
_cell_length_c [4.0168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Sm3CrSe6]
_chemical_formula_sum '[Sm12 Cr4 Se24]'
_cell_volume [964.4490]
_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 4 0.0536 0.2214 0.5000 1
Sm Sm1 4 0.1789 0.6485 0.5000 1
Sm Sm2 4 0.2401 0.9051 0.0000 1
Cr Cr3 2 0.0000 0.0000 0.0000 1
Cr Cr4 2 0.0000 0.5000 0.0000 1
Se Se5 4 0.0241 0.4036 0.5000 1
Se Se6 4 0.0783 0.9244 0.5000 1
Se Se7 4 0.1013 0.7563 0.0000 1
Se Se8 4 0.1225 0.1059 0.0000 1
Se Se9 4 0.1786 0.5202 0.0000 1
Se Se10 4 0.1909 0.2904 0.0000 1
] | 0.065 | 0.002 | 0.0462 | 0.0042 |
MP | Si18O29 | data_[Si72O116]
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 [P2/m]
_cell_length_a [14.4417]
_cell_length_b [13.9660]
_cell_length_c [19.0679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8072]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Si18O29]
_chemical_formula_sum '[Si72 O116]'
_cell_volume [3734.7400]
_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
[
Si Si0 4 0.0331 0.1965 0.5785 1
Si Si1 4 0.0333 0.2900 0.7308 1
Si Si2 4 0.1729 0.3025 0.2669 1
Si Si3 4 0.2043 0.2007 0.4103 1
Si Si4 4 0.2242 0.2042 0.5450 1
Si Si5 4 0.2378 0.2108 0.7774 1
Si Si6 4 0.3075 0.3215 0.6501 1
Si Si7 4 0.3222 0.2074 0.1818 1
Si Si8 4 0.3857 0.3086 0.0651 1
Si Si9 4 0.3863 0.3091 0.8983 1
Si Si10 4 0.4159 0.2055 0.4365 1
Si Si11 4 0.4725 0.2944 0.3048 1
Si Si12 2 0.0011 0.0000 0.3740 1
Si Si13 2 0.0576 0.5000 0.7799 1
Si Si14 2 0.1524 0.5000 0.2130 1
Si Si15 2 0.1937 0.0000 0.3543 1
Si Si16 2 0.2177 0.0000 0.7171 1
Si Si17 2 0.2854 0.5000 0.8186 1
Si Si18 2 0.3169 0.0000 0.2412 1
Si Si19 2 0.3180 0.0000 0.5872 1
Si Si20 2 0.3230 0.5000 0.1244 1
Si Si21 2 0.3339 0.5000 0.7009 1
Si Si22 2 0.4561 0.0000 0.3935 1
Si Si23 2 0.4908 0.5000 0.2692 1
O O24 4 0.0134 0.2578 0.6457 1
O O25 4 0.0224 0.0941 0.4263 1
O O26 4 0.0425 0.4060 0.7281 1
O O27 4 0.0603 0.2629 0.2384 1
O O28 4 0.1290 0.2417 0.7820 1
O O29 4 0.1457 0.1747 0.5922 1
O O30 4 0.2341 0.2566 0.2104 1
O O31 4 0.2383 0.0961 0.7651 1
O O32 4 0.2581 0.2791 0.7132 1
O O33 4 0.2811 0.0996 0.5449 1
O O34 4 0.3151 0.2407 0.4496 1
O O35 4 0.3169 0.0929 0.1910 1
O O36 4 0.3229 0.2254 0.8496 1
O O37 4 0.3254 0.2270 0.0979 1
O O38 4 0.3299 0.4074 0.0747 1
O O39 4 0.3381 0.4091 0.8651 1
O O40 4 0.3758 0.2910 0.9800 1
O O41 4 0.4148 0.2714 0.6689 1
O O42 4 0.4159 0.2438 0.3576 1
O O43 4 0.4213 0.0901 0.4344 1
O O44 4 0.4251 0.2512 0.2259 1
O O45 4 0.4560 0.4085 0.3100 1
O O46 4 0.4993 0.3091 0.8962 1
O O47 2 0.0000 0.2512 0.5000 1
O O48 2 0.0310 0.5000 0.1768 1
O O49 2 0.0760 0.0000 0.3227 1
O O50 2 0.1057 0.0000 0.6754 1
O O51 2 0.1711 0.5000 0.8234 1
O O52 2 0.2225 0.5000 0.1530 1
O O53 2 0.2244 0.0000 0.2760 1
O O54 2 0.2902 0.0000 0.6643 1
O O55 2 0.4118 0.0000 0.3073 1
O O56 2 0.4220 0.5000 0.1876 1
O O57 2 0.4315 0.0000 0.5983 1
O O58 2 0.5000 0.2501 0.5000 1
] | 0.097 | 0.215 | 0.0629 | 0.1645 |
MP | KGd(SeO4)2 | data_[K8Gd8Se16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [28.0322]
_cell_length_b [5.7800]
_cell_length_c [9.2052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KGd(SeO4)2]
_chemical_formula_sum '[K8 Gd8 Se16 O64]'
_cell_volume [1491.4786]
_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 0.0812 0.7553 0.3396 1
K K1 4 0.1677 0.2865 0.0011 1
Gd Gd2 4 0.0529 0.7753 0.8680 1
Gd Gd3 4 0.1988 0.3225 0.4636 1
Se Se4 4 0.0444 0.2363 0.0700 1
Se Se5 4 0.0668 0.2652 0.5972 1
Se Se6 4 0.1826 0.8096 0.7300 1
Se Se7 4 0.2070 0.7899 0.2641 1
O O8 4 0.0102 0.1712 0.9268 1
O O9 4 0.0116 0.3095 0.5350 1
O O10 4 0.0173 0.2522 0.2303 1
O O11 4 0.0721 0.9954 0.6621 1
O O12 4 0.0762 0.4800 0.0471 1
O O13 4 0.0769 0.4553 0.7301 1
O O14 4 0.0830 0.0119 0.0718 1
O O15 4 0.1063 0.2970 0.4628 1
O O16 4 0.1425 0.7963 0.8637 1
O O17 4 0.1684 0.6172 0.6021 1
O O18 4 0.1708 0.5561 0.2594 1
O O19 4 0.1729 0.0202 0.3049 1
O O20 4 0.1823 0.0755 0.6586 1
O O21 4 0.2296 0.8302 0.0984 1
O O22 4 0.2368 0.7461 0.7940 1
O O23 4 0.2448 0.7311 0.3978 1
] | 3.183 | 0.0 | 0.5623 | 0.0 |
MP | LiCa2CuN2 | data_[Li2Ca4Cu2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.3035]
_cell_length_b [5.3035]
_cell_length_c [6.6292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [LiCa2CuN2]
_chemical_formula_sum '[Li2 Ca4 Cu2 N4]'
_cell_volume [186.4616]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Ca Ca1 4 0.0000 0.5000 0.2500 1
Cu Cu2 2 0.0000 0.0000 0.5000 1
N N3 4 0.2482 0.7518 0.5000 1
] | 1.04 | 0.0 | 0.3221 | 0.0 |
MP | Na3SbO4 | data_[Na6Sb2O8]
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
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.8789]
_cell_length_b [6.6773]
_cell_length_c [5.5157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5672]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Na3SbO4]
_chemical_formula_sum '[Na6 Sb2 O8]'
_cell_volume [204.0139]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.3854 0.2500 1
Na Na1 2 0.5000 0.1252 0.2500 1
Na Na2 2 0.5000 0.3943 0.7500 1
Sb Sb3 2 0.0000 0.1306 0.7500 1
O O4 4 0.1957 0.0965 0.4999 1
O O5 4 0.2281 0.3321 0.9572 1
] | 2.135 | 0.0 | 0.4697 | 0.0 |
MP | V(SO4)2 | data_[V9S18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.3341]
_cell_length_b [8.3341]
_cell_length_c [22.3616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [V(SO4)2]
_chemical_formula_sum '[V9 S18 O72]'
_cell_volume [1345.1016]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 3 0.0000 0.0000 0.1500 1
V V1 3 0.0000 0.0000 0.3524 1
V V2 3 0.0000 0.0000 0.8515 1
S S3 9 0.0416 0.3737 0.9159 1
S S4 9 0.0469 0.6719 0.4153 1
O O5 9 0.0290 0.2109 0.5859 1
O O6 9 0.0338 0.8088 0.6940 1
O O7 9 0.0677 0.2092 0.2009 1
O O8 9 0.0979 0.5319 0.5688 1
O O9 9 0.1421 0.4644 0.9740 1
O O10 9 0.1618 0.6880 0.0762 1
O O11 9 0.1776 0.7219 0.7710 1
O O12 9 0.1843 0.7444 0.4649 1
] | 0.991 | 0.019 | 0.3132 | 0.0254 |
MP | BaNd2Cu(MoO4)4 | data_[Ba4Nd8Cu4Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.3893]
_cell_length_b [12.9556]
_cell_length_c [19.6220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaNd2Cu(MoO4)4]
_chemical_formula_sum '[Ba4 Nd8 Cu4 Mo16 O64]'
_cell_volume [1369.3420]
_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 0.4753 0.7500 1
Nd Nd1 8 0.0032 0.3564 0.5326 1
Cu Cu2 4 0.0000 0.1876 0.7500 1
Mo Mo3 8 0.0072 0.2354 0.1508 1
Mo Mo4 8 0.0108 0.0613 0.5952 1
O O5 8 0.1218 0.0834 0.8209 1
O O6 8 0.1368 0.3511 0.3222 1
O O7 8 0.1534 0.8301 0.0450 1
O O8 8 0.1645 0.7414 0.5703 1
O O9 8 0.2397 0.9573 0.6093 1
O O10 8 0.2404 0.4778 0.0377 1
O O11 8 0.2419 0.2017 0.2150 1
O O12 8 0.2420 0.1427 0.3622 1
] | 0.038 | 0.046 | 0.0304 | 0.0509 |
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