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 | Tm2P4O13 | data_[Tm8P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.0032]
_cell_length_b [17.4524]
_cell_length_c [8.5462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Tm2P4O13]
_chemical_formula_sum '[Tm8 P16 O52]'
_cell_volume [1044.5433]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 8 0.2459 0.3529 0.3521 1
P P1 8 0.2226 0.0579 0.2244 1
P P2 8 0.2448 0.3398 0.9978 1
O O3 8 0.0754 0.1451 0.5988 1
O O4 8 0.0791 0.3388 0.1159 1
O O5 8 0.2002 0.4148 0.8913 1
O O6 8 0.2194 0.5240 0.7027 1
O O7 8 0.2267 0.3852 0.5995 1
O O8 8 0.2445 0.2290 0.3913 1
O O9 4 0.0000 0.0616 0.2500 1
] | 5.755 | 0.006 | 0.7085 | 0.0101 |
MP | TaTi9Al3Zn23O48 | data_[Ta1Ti9Al3Zn23O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0169]
_cell_length_b [6.0528]
_cell_length_c [29.5231]
_cell_angle_alpha [89.3942]
_cell_angle_beta [89.9597]
_cell_angle_gamma [60.2993]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TaTi9Al3Zn23O48]
_chemical_formula_sum '[Ta1 Ti9 Al3 Zn23 O48]'
_cell_volume [933.8797]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 1 0.0098 0.4983 0.4367 1
Ti Ti1 1 0.1598 0.1637 0.7687 1
Ti Ti2 1 0.1651 0.1667 0.2705 1
Ti Ti3 1 0.3329 0.8334 0.1033 1
Ti Ti4 1 0.3342 0.3332 0.8540 1
Ti Ti5 1 0.5068 0.5030 0.9396 1
Ti Ti6 1 0.6515 0.6686 0.5223 1
Ti Ti7 1 0.6638 0.1684 0.2694 1
Ti Ti8 1 0.8324 0.8332 0.1042 1
Ti Ti9 1 0.8426 0.8333 0.6067 1
Al Al10 1 0.0002 0.4998 0.9367 1
Al Al11 1 0.3326 0.8350 0.6059 1
Al Al12 1 0.6669 0.1665 0.7709 1
Zn Zn13 1 0.0019 0.9995 0.1871 1
Zn Zn14 1 0.0119 0.9901 0.5023 1
Zn Zn15 1 0.1624 0.6673 0.7697 1
Zn Zn16 1 0.1671 0.6662 0.2705 1
Zn Zn17 1 0.3247 0.3500 0.0415 1
Zn Zn18 1 0.3268 0.3403 0.5445 1
Zn Zn19 1 0.3345 0.3157 0.6669 1
Zn Zn20 1 0.3407 0.3180 0.1640 1
Zn Zn21 1 0.3446 0.3326 0.3532 1
Zn Zn22 1 0.5032 0.9991 0.4366 1
Zn Zn23 1 0.5032 0.9996 0.9384 1
Zn Zn24 1 0.5053 0.4959 0.4364 1
Zn Zn25 1 0.6579 0.6827 0.2101 1
Zn Zn26 1 0.6679 0.6838 0.7089 1
Zn Zn27 1 0.6695 0.6541 0.8333 1
Zn Zn28 1 0.6768 0.6539 0.3312 1
Zn Zn29 1 0.6769 0.6634 0.0202 1
Zn Zn30 1 0.8327 0.3334 0.1039 1
Zn Zn31 1 0.8386 0.3328 0.6063 1
Zn Zn32 1 0.9751 0.0173 0.3744 1
Zn Zn33 1 0.9968 0.0127 0.8748 1
Zn Zn34 1 0.9972 0.9838 0.9975 1
Zn Zn35 1 0.9978 0.0012 0.6878 1
O O36 1 0.0119 0.9750 0.0660 1
O O37 1 0.0183 0.9763 0.5693 1
O O38 1 0.0358 0.4667 0.3094 1
O O39 1 0.0360 0.4663 0.8133 1
O O40 1 0.1495 0.1913 0.4007 1
O O41 1 0.1502 0.6643 0.3994 1
O O42 1 0.1615 0.6798 0.1402 1
O O43 1 0.1625 0.6755 0.6400 1
O O44 1 0.1686 0.1355 0.1416 1
O O45 1 0.1688 0.2046 0.8972 1
O O46 1 0.1707 0.1261 0.6423 1
O O47 1 0.1799 0.6356 0.8961 1
O O48 1 0.3045 0.8642 0.2327 1
O O49 1 0.3149 0.3449 0.4775 1
O O50 1 0.3161 0.8646 0.7343 1
O O51 1 0.3184 0.3540 0.9722 1
O O52 1 0.3460 0.3097 0.2324 1
O O53 1 0.3478 0.3129 0.7360 1
O O54 1 0.3533 0.8011 0.9744 1
O O55 1 0.3717 0.8165 0.4808 1
O O56 1 0.4876 0.0309 0.8120 1
O O57 1 0.4948 0.0140 0.3062 1
O O58 1 0.4968 0.5397 0.5648 1
O O59 1 0.4983 0.4614 0.8109 1
O O60 1 0.5007 0.5310 0.0650 1
O O61 1 0.5060 0.4725 0.3074 1
O O62 1 0.5085 0.9868 0.0672 1
O O63 1 0.5097 0.9683 0.5650 1
O O64 1 0.6292 0.1854 0.3980 1
O O65 1 0.6308 0.2003 0.8950 1
O O66 1 0.6519 0.6859 0.6401 1
O O67 1 0.6535 0.6919 0.1416 1
O O68 1 0.6830 0.6416 0.9008 1
O O69 1 0.6836 0.1363 0.6410 1
O O70 1 0.6854 0.6564 0.3998 1
O O71 1 0.6969 0.1363 0.1420 1
O O72 1 0.8291 0.8754 0.7338 1
O O73 1 0.8299 0.3424 0.9719 1
O O74 1 0.8334 0.3628 0.4829 1
O O75 1 0.8337 0.8629 0.2325 1
O O76 1 0.8338 0.8035 0.4808 1
O O77 1 0.8383 0.3241 0.7359 1
O O78 1 0.8387 0.7917 0.9732 1
O O79 1 0.8418 0.3216 0.2339 1
O O80 1 0.9609 0.5374 0.5633 1
O O81 1 0.9745 0.5285 0.0665 1
O O82 1 0.9827 0.0248 0.8072 1
O O83 1 0.9880 0.0249 0.3072 1
] | 1.653 | 0.053 | 0.4139 | 0.0569 |
MP | NaGa3P2(HO3)4 | data_[Na4Ga12P8H16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3568]
_cell_length_b [10.4091]
_cell_length_c [12.8776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3039]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaGa3P2(HO3)4]
_chemical_formula_sum '[Na4 Ga12 P8 H16 O48]'
_cell_volume [884.0304]
_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 0.2571 0.0761 0.3061 1
Ga Ga1 4 0.0242 0.2460 0.9603 1
Ga Ga2 4 0.2468 0.5626 0.2374 1
Ga Ga3 4 0.4862 0.2200 0.0385 1
P P4 4 0.0551 0.6903 0.8176 1
P P5 4 0.4422 0.6754 0.6918 1
H H6 4 0.2111 0.5853 0.0296 1
H H7 4 0.2287 0.0525 0.0574 1
H H8 4 0.2906 0.5096 0.4360 1
H H9 4 0.3184 0.1049 0.5767 1
O O10 4 0.0341 0.7189 0.2148 1
O O11 4 0.0383 0.0581 0.7312 1
O O12 4 0.0521 0.2370 0.1203 1
O O13 4 0.1350 0.5966 0.0747 1
O O14 4 0.2216 0.6323 0.6115 1
O O15 4 0.2269 0.1100 0.9965 1
O O16 4 0.2812 0.6593 0.9014 1
O O17 4 0.2829 0.1459 0.5010 1
O O18 4 0.3489 0.5720 0.3998 1
O O19 4 0.4478 0.2252 0.8784 1
O O20 4 0.4484 0.0576 0.7305 1
O O21 4 0.4543 0.7133 0.2764 1
] | 4.471 | 0.011 | 0.6452 | 0.0164 |
MP | Cs(SbS2)2 | data_[Cs2Sb4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7322]
_cell_length_b [7.0346]
_cell_length_c [9.8135]
_cell_angle_alpha [90.1504]
_cell_angle_beta [99.3025]
_cell_angle_gamma [103.7058]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs(SbS2)2]
_chemical_formula_sum '[Cs2 Sb4 S8]'
_cell_volume [445.1759]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1550 0.2954 0.9175 1
Sb Sb1 2 0.1851 0.3558 0.4449 1
Sb Sb2 2 0.4049 0.8817 0.6814 1
S S3 2 0.0728 0.7864 0.7701 1
S S4 2 0.1624 0.6947 0.4162 1
S S5 2 0.4297 0.9298 0.0800 1
S S6 2 0.4714 0.4190 0.2755 1
] | 1.441 | 0.0 | 0.3854 | 0.0 |
MP | AuO2F | data_[Au4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [6.9299]
_cell_length_b [8.5473]
_cell_length_c [4.3493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [AuO2F]
_chemical_formula_sum '[Au4 O8 F4]'
_cell_volume [257.6145]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Au Au0 4 0.2240 0.5000 0.5000 1
O O1 8 0.0933 0.1218 0.7173 1
F F2 4 0.0000 0.3850 0.2500 1
] | 0.96 | 0.111 | 0.3075 | 0.1005 |
MP | GePtS | data_[Ge4Pt4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.9355]
_cell_length_b [5.9706]
_cell_length_c [5.9137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [GePtS]
_chemical_formula_sum '[Ge4 Pt4 S4]'
_cell_volume [209.5679]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 4 0.1144 0.1321 0.1129 1
Pt Pt1 4 0.0011 0.2510 0.4990 1
S S2 4 0.1127 0.6369 0.3870 1
] | 1.02 | 0.0 | 0.3185 | 0.0 |
MP | UNi7(BO4)4 | data_[U2Ni14B8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.5405]
_cell_length_b [20.4284]
_cell_length_c [5.9036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [UNi7(BO4)4]
_chemical_formula_sum '[U2 Ni14 B8 O32]'
_cell_volume [547.5934]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 2 0.0000 0.0000 0.0000 1
Ni Ni1 8 0.0027 0.6295 0.2516 1
Ni Ni2 4 0.0004 0.7639 0.5000 1
Ni Ni3 2 0.0000 0.5000 0.0000 1
B B4 4 0.0417 0.1932 0.0000 1
B B5 4 0.0671 0.9124 0.5000 1
O O6 8 0.2023 0.2050 0.1988 1
O O7 8 0.2047 0.9492 0.2944 1
O O8 4 0.2099 0.5696 0.5000 1
O O9 4 0.2187 0.8485 0.5000 1
O O10 4 0.2473 0.0858 0.5000 1
O O11 4 0.2485 0.3248 0.5000 1
] | 0.752 | 0.0 | 0.2658 | 0.0 |
MP | Na2CoH8(CO5)2 | data_[Na8Co4H32C8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.6519]
_cell_length_b [7.2308]
_cell_length_c [14.4161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2CoH8(CO5)2]
_chemical_formula_sum '[Na8 Co4 H32 C8 O40]'
_cell_volume [894.3092]
_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 0.0796 0.3239 0.4364 1
Co Co1 4 0.0000 0.0418 0.2500 1
H H2 8 0.0523 0.3100 0.8757 1
H H3 8 0.1259 0.3402 0.6280 1
H H4 8 0.1552 0.0439 0.0459 1
H H5 8 0.1925 0.0436 0.9408 1
C C6 8 0.2242 0.2599 0.2140 1
O O7 8 0.0251 0.3811 0.5940 1
O O8 8 0.1250 0.1663 0.1546 1
O O9 8 0.1622 0.1514 0.8167 1
O O10 8 0.1860 0.0355 0.4959 1
O O11 8 0.2031 0.2546 0.3007 1
] | 2.967 | 0.01 | 0.5456 | 0.0152 |
MP | Ba3Mn2O8 | data_[Ba9Mn6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8088]
_cell_length_b [5.8088]
_cell_length_c [21.7515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba3Mn2O8]
_chemical_formula_sum '[Ba9 Mn6 O24]'
_cell_volume [635.6192]
_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 6 0.0000 0.0000 0.7925 1
Ba Ba1 3 0.0000 0.0000 0.0000 1
Mn Mn2 6 0.0000 0.0000 0.4072 1
O O3 18 0.0110 0.5055 0.2323 1
O O4 6 0.0000 0.0000 0.3290 1
] | 1.691 | 0.0 | 0.4188 | 0.0 |
MP | VCdCuO4 | data_[V4Cd4Cu4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.0890]
_cell_length_b [9.2040]
_cell_length_c [6.5644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [VCdCuO4]
_chemical_formula_sum '[V4 Cd4 Cu4 O16]'
_cell_volume [367.8880]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.3659 0.7500 1
Cd Cd1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.3061 0.2500 1
O O3 8 0.0000 0.2587 0.5308 1
O O4 8 0.2344 0.4821 0.7500 1
] | 1.117 | 0.039 | 0.3354 | 0.0447 |
MP | BeH4NF3 | data_[Be4H16N4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.8305]
_cell_length_b [4.4870]
_cell_length_c [14.2266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [BeH4NF3]
_chemical_formula_sum '[Be4 H16 N4 F12]'
_cell_volume [340.6091]
_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
[
Be Be0 2 0.0348 0.3183 0.8175 1
Be Be1 2 0.9473 0.1803 0.1776 1
H H2 2 0.2981 0.0820 0.6199 1
H H3 2 0.3056 0.4702 0.6191 1
H H4 2 0.3282 0.2720 0.5234 1
H H5 2 0.4317 0.2341 0.3604 1
H H6 2 0.5666 0.2684 0.6378 1
H H7 2 0.6643 0.2293 0.4761 1
H H8 2 0.6960 0.0405 0.3802 1
H H9 2 0.6983 0.4293 0.3815 1
N N10 2 0.3745 0.2728 0.6009 1
N N11 2 0.6233 0.2341 0.3991 1
F F12 2 0.0328 0.3340 0.2890 1
F F13 2 0.1616 0.2271 0.1399 1
F F14 2 0.2907 0.2391 0.8937 1
F F15 2 0.6866 0.2564 0.1049 1
F F16 2 0.8151 0.2685 0.8520 1
F F17 2 0.9535 0.1683 0.7059 1
] | 6.091 | 0.022 | 0.7229 | 0.0285 |
MP | KClO4 | data_[K4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0223]
_cell_length_b [5.7901]
_cell_length_c [7.4181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KClO4]
_chemical_formula_sum '[K4 Cl4 O16]'
_cell_volume [387.5266]
_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 0.1801 0.2500 0.3388 1
Cl Cl1 4 0.0695 0.2500 0.8116 1
O O2 8 0.0808 0.0439 0.6964 1
O O3 4 0.0721 0.7500 0.0954 1
O O4 4 0.1918 0.2500 0.9406 1
] | 5.561 | 0.0 | 0.6999 | 0.0 |
MP | K2Se(SO3)2 | data_[K8Se4S8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7369]
_cell_length_b [6.0497]
_cell_length_c [15.7563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Se(SO3)2]
_chemical_formula_sum '[K8 Se4 S8 O24]'
_cell_volume [866.2899]
_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 0.2238 0.2351 0.0319 1
K K1 4 0.4463 0.2211 0.8202 1
Se Se2 4 0.1268 0.6689 0.2970 1
S S3 4 0.1921 0.7398 0.1727 1
S S4 4 0.3394 0.7104 0.9097 1
O O5 4 0.0504 0.7348 0.0972 1
O O6 4 0.2669 0.5440 0.6866 1
O O7 4 0.2915 0.5571 0.1701 1
O O8 4 0.3259 0.0299 0.4182 1
O O9 4 0.3339 0.6653 0.4884 1
O O10 4 0.4608 0.7281 0.3795 1
] | 2.994 | 0.058 | 0.5478 | 0.061 |
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 [Pnnm]
_cell_length_a [7.5155]
_cell_length_b [14.2775]
_cell_length_c [18.9216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si36 O72]'
_cell_volume [2030.3205]
_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 0.0113 0.7006 0.0831 1
Si Si1 8 0.1904 0.2923 0.3173 1
Si Si2 8 0.2080 0.9995 0.2267 1
Si Si3 8 0.2218 0.6974 0.3331 1
Si Si4 4 0.0000 0.5000 0.1524 1
O O5 8 0.0125 0.7201 0.3453 1
O O6 8 0.0232 0.4088 0.1024 1
O O7 8 0.1670 0.2385 0.1002 1
O O8 8 0.1757 0.5129 0.2017 1
O O9 8 0.1794 0.7391 0.1281 1
O O10 8 0.2050 0.2468 0.2388 1
O O11 8 0.2422 0.4026 0.3135 1
O O12 8 0.2485 0.0846 0.1718 1
O O13 4 0.0000 0.0000 0.2500 1
O O14 4 0.0571 0.7103 0.0000 1
] | 5.898 | 0.016 | 0.7147 | 0.0221 |
MP | Na3MgP2HO8 | data_[Na3Mg1P2H1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2244]
_cell_length_b [5.2849]
_cell_length_c [6.8952]
_cell_angle_alpha [90.4275]
_cell_angle_beta [91.7418]
_cell_angle_gamma [117.6040]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3MgP2HO8]
_chemical_formula_sum '[Na3 Mg1 P2 H1 O8]'
_cell_volume [168.5836]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3362 0.7000 0.2087 1
Na Na1 1 0.0000 0.0000 0.5000 1
Mg Mg2 1 0.0000 0.0000 0.0000 1
P P3 2 0.3389 0.6466 0.7559 1
H H4 1 0.0000 0.5000 0.5000 1
O O5 2 0.2126 0.3218 0.7914 1
O O6 2 0.2128 0.7850 0.8951 1
O O7 2 0.2448 0.6811 0.5407 1
O O8 2 0.3274 0.2039 0.2259 1
] | 4.864 | 0.0 | 0.6662 | 0.0 |
MP | Ca2VClO4 | data_[Ca8V4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.3980]
_cell_length_b [7.2044]
_cell_length_c [11.1903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Ca2VClO4]
_chemical_formula_sum '[Ca8 V4 Cl4 O16]'
_cell_volume [515.7983]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1411 0.0274 0.7500 1
Ca Ca1 4 0.3793 0.7500 0.0000 1
V V2 4 0.1269 0.2500 0.0000 1
Cl Cl3 4 0.4904 0.1952 0.2500 1
O O4 8 0.0350 0.7307 0.1248 1
O O5 8 0.2913 0.0639 0.5291 1
] | 3.464 | 0.0 | 0.5827 | 0.0 |
MP | BaO2 | data_[Ba2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.8754]
_cell_length_b [7.9209]
_cell_length_c [3.6637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [BaO2]
_chemical_formula_sum '[Ba2 O4]'
_cell_volume [112.4651]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
O O1 4 0.0000 0.4039 0.5000 1
] | 2.112 | 0.12 | 0.4673 | 0.1067 |
MP | Li3Pr3(TeO6)2 | data_[Li24Pr24Te16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pr 1.1300 1.8500 1.0600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.7719]
_cell_length_b [12.7719]
_cell_length_c [12.7719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Li3Pr3(TeO6)2]
_chemical_formula_sum '[Li24 Pr24 Te16 O96]'
_cell_volume [2083.3491]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 24 0.0000 0.2500 0.3750 1
Pr Pr1 24 0.0000 0.2500 0.1250 1
Te Te2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0272 0.0495 0.6427 1
] | 3.128 | 0.0 | 0.5582 | 0.0 |
MP | Mg9(FeN4)2 | data_[Mg18Fe4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9853]
_cell_length_b [4.3341]
_cell_length_c [7.0063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6202]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg9(FeN4)2]
_chemical_formula_sum '[Mg18 Fe4 N16]'
_cell_volume [462.6430]
_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 4 0.0421 0.0000 0.2132 1
Mg Mg1 4 0.0907 0.5000 0.9554 1
Mg Mg2 4 0.1671 0.0000 0.7418 1
Mg Mg3 4 0.1702 0.5000 0.4310 1
Mg Mg4 2 0.0000 0.5000 0.5000 1
Fe Fe5 4 0.2106 0.0000 0.1979 1
N N6 4 0.0363 0.5000 0.2503 1
N N7 4 0.1082 0.0000 0.9854 1
N N8 4 0.1700 0.5000 0.7392 1
N N9 4 0.1789 0.0000 0.4204 1
] | 0.021 | 0.137 | 0.019 | 0.1179 |
MP | CdC2S2(N4Cl)2 | data_[Cd2C4S4N16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2322]
_cell_length_b [6.2854]
_cell_length_c [15.5784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7712]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdC2S2(N4Cl)2]
_chemical_formula_sum '[Cd2 C4 S4 N16 Cl4]'
_cell_volume [851.7674]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
C C1 4 0.4876 0.0157 0.1318 1
S S2 4 0.3640 0.6587 0.6107 1
N N3 4 0.1408 0.2069 0.4248 1
N N4 4 0.2605 0.1571 0.4511 1
N N5 4 0.3267 0.7134 0.8439 1
N N6 4 0.4178 0.6524 0.3562 1
Cl Cl7 4 0.0779 0.2357 0.1344 1
] | 0.844 | 0.554 | 0.285 | 0.3162 |
MP | C(SN)2 | data_[C8S16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1188]
_cell_length_b [12.1227]
_cell_length_c [9.4948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [C(SN)2]
_chemical_formula_sum '[C8 S16 N16]'
_cell_volume [713.1481]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.2342 0.5515 0.4443 1
C C1 4 0.3101 0.0292 0.0770 1
S S2 4 0.1215 0.0002 0.7462 1
S S3 4 0.1696 0.7216 0.2854 1
S S4 4 0.3852 0.2256 0.1744 1
S S5 4 0.4966 0.5999 0.1389 1
N N6 4 0.0799 0.6207 0.1547 1
N N7 4 0.2560 0.6583 0.4609 1
N N8 4 0.2705 0.1351 0.0299 1
N N9 4 0.4211 0.5026 0.7317 1
] | 0.626 | 0.446 | 0.2371 | 0.2742 |
MP | Ca2Mn3Si3H3O14 | data_[Ca4Mn6Si6H6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
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 [P2_1/m]
_cell_length_a [9.0831]
_cell_length_b [6.2029]
_cell_length_c [10.3562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca2Mn3Si3H3O14]
_chemical_formula_sum '[Ca4 Mn6 Si6 H6 O28]'
_cell_volume [543.3502]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.2043 0.2500 0.8201 1
Ca Ca1 2 0.3300 0.2500 0.1874 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
Mn Mn3 2 0.0000 0.0000 0.5000 1
Mn Mn4 2 0.5000 0.0000 0.5000 1
Si Si5 2 0.1933 0.7500 0.3118 1
Si Si6 2 0.2925 0.7500 0.6986 1
Si Si7 2 0.3360 0.7500 0.0048 1
H H8 2 0.0847 0.2500 0.3371 1
H H9 2 0.2912 0.2500 0.5141 1
H H10 2 0.4918 0.2500 0.7631 1
O O11 4 0.1838 0.5306 0.6682 1
O O12 4 0.2423 0.5229 0.0038 1
O O13 4 0.3069 0.5348 0.3362 1
O O14 2 0.0544 0.7500 0.1536 1
O O15 2 0.0610 0.2500 0.1169 1
O O16 2 0.0860 0.7500 0.4092 1
O O17 2 0.1052 0.2500 0.4373 1
O O18 2 0.3974 0.7500 0.8706 1
O O19 2 0.4115 0.2500 0.5632 1
O O20 2 0.4258 0.7500 0.6273 1
O O21 2 0.4912 0.2500 0.8588 1
] | 1.737 | 0.008 | 0.4245 | 0.0128 |
MP | N4Cl | data_[N16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.5802]
_cell_length_b [6.5838]
_cell_length_c [6.8533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [N4Cl]
_chemical_formula_sum '[N16 Cl4]'
_cell_volume [296.9013]
_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
[
N N0 4 0.0113 0.8041 0.9899 1
N N1 4 0.1152 0.9753 0.4980 1
N N2 4 0.1530 0.1701 0.5068 1
N N3 4 0.1781 0.7065 0.0122 1
Cl Cl4 4 0.1922 0.1947 0.0104 1
] | 0.231 | 0.893 | 0.1201 | 0.4251 |
MP | Cs2UP2O9 | data_[Cs8U4P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [12.7685]
_cell_length_b [12.9409]
_cell_length_c [6.3368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Cs2UP2O9]
_chemical_formula_sum '[Cs8 U4 P8 O36]'
_cell_volume [1047.0698]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.1768 0.4855 1
Cs Cs1 4 0.1783 0.5000 0.5075 1
U U2 4 0.2500 0.2500 0.0000 1
P P3 4 0.0000 0.3828 0.9912 1
P P4 4 0.1190 0.0000 0.9852 1
O O5 8 0.0987 0.3346 0.0966 1
O O6 8 0.1695 0.0966 0.0902 1
O O7 8 0.2049 0.2384 0.7283 1
O O8 4 0.0000 0.3836 0.7550 1
O O9 4 0.1178 0.0000 0.7490 1
O O10 2 0.0000 0.0000 0.0837 1
O O11 2 0.0000 0.5000 0.0890 1
] | 2.122 | 0.0 | 0.4683 | 0.0 |
MP | Sn2WO5 | data_[Sn16W8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2172]
_cell_length_b [14.1066]
_cell_length_c [10.8874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sn2WO5]
_chemical_formula_sum '[Sn16 W8 O40]'
_cell_volume [1156.0090]
_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
[
Sn Sn0 4 0.0877 0.1028 0.2706 1
Sn Sn1 4 0.2328 0.1522 0.9537 1
Sn Sn2 4 0.3052 0.6002 0.1968 1
Sn Sn3 4 0.4473 0.6562 0.8832 1
W W4 4 0.0588 0.1765 0.6014 1
W W5 4 0.2766 0.6708 0.5302 1
O O6 4 0.0204 0.6799 0.4848 1
O O7 4 0.0245 0.6219 0.0807 1
O O8 4 0.1223 0.2437 0.7750 1
O O9 4 0.1319 0.0668 0.6909 1
O O10 4 0.1935 0.6156 0.3461 1
O O11 4 0.1947 0.6838 0.9379 1
O O12 4 0.2690 0.2172 0.5781 1
O O13 4 0.3362 0.7404 0.7012 1
O O14 4 0.3457 0.5624 0.6183 1
O O15 4 0.4854 0.7125 0.5046 1
] | 2.422 | 0.032 | 0.4983 | 0.0383 |
MP | Li2MnO2F | data_[Li4Mn2O4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.8725]
_cell_length_b [3.0397]
_cell_length_c [14.5532]
_cell_angle_alpha [86.6670]
_cell_angle_beta [89.9199]
_cell_angle_gamma [62.0903]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2MnO2F]
_chemical_formula_sum '[Li4 Mn2 O4 F2]'
_cell_volume [112.0531]
_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 0.1725 0.1848 0.3394 1
Li Li1 1 0.5000 0.5000 0.0000 1
Li Li2 1 0.5000 0.5000 0.5000 1
Mn Mn3 2 0.1614 0.1582 0.8304 1
O O4 2 0.1942 0.1277 0.0909 1
O O5 2 0.4826 0.5561 0.2484 1
F F6 2 0.1654 0.1542 0.5802 1
] | 1.708 | 0.007 | 0.4209 | 0.0115 |
MP | Fe3O4 | data_[Fe12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [5.9885]
_cell_length_b [6.1168]
_cell_length_c [8.5349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [Fe3O4]
_chemical_formula_sum '[Fe12 O16]'
_cell_volume [312.6385]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.2460 0.8736 1
Fe Fe1 4 0.2500 0.2545 0.2500 1
Fe Fe2 2 0.0000 0.0000 0.5000 1
Fe Fe3 2 0.0000 0.5000 0.5000 1
O O4 8 0.2385 0.2390 0.4944 1
O O5 4 0.0000 0.0094 0.2614 1
O O6 4 0.0000 0.4909 0.2450 1
] | 0.02 | 0.073 | 0.0183 | 0.0729 |
MP | Al2OsPt | data_[Al4Os2Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Os 2.2000 1.3000 0.6730
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5988]
_cell_length_b [10.2856]
_cell_length_c [14.5868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Al2OsPt]
_chemical_formula_sum '[Al4 Os2 Pt2]'
_cell_volume [1440.1401]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.2448 0.5000 0.5000 1
Os Os1 2 0.0000 0.0000 0.0000 1
Pt Pt2 2 0.0000 0.5000 0.5000 1
] | 0.192 | 3.079 | 0.105 | 0.7997 |
MP | Rb3FeO3 | data_[Rb12Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8495]
_cell_length_b [14.8876]
_cell_length_c [6.6703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7149]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3FeO3]
_chemical_formula_sum '[Rb12 Fe4 O12]'
_cell_volume [596.5350]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0286 0.5908 0.3123 1
Rb Rb1 4 0.4456 0.7279 0.7934 1
Rb Rb2 4 0.4694 0.5151 0.2253 1
Fe Fe3 4 0.0722 0.1757 0.7621 1
O O4 4 0.0458 0.2426 0.4895 1
O O5 4 0.1596 0.5901 0.8185 1
O O6 4 0.3602 0.1252 0.9111 1
] | 2.265 | 0.052 | 0.483 | 0.056 |
MP | Rb2Th7Se15 | data_[Rb8Th28Se60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Th 1.3000 1.8000 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.4757]
_cell_length_b [7.9606]
_cell_length_c [22.0264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Th7Se15]
_chemical_formula_sum '[Rb8 Th28 Se60]'
_cell_volume [2713.4733]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0447 0.5524 0.7675 1
Rb Rb1 4 0.3924 0.5468 0.4413 1
Th Th2 4 0.0950 0.5811 0.4228 1
Th Th3 4 0.1186 0.0232 0.5608 1
Th Th4 4 0.2120 0.5255 0.6050 1
Th Th5 4 0.2507 0.0704 0.7443 1
Th Th6 4 0.2591 0.0536 0.3869 1
Th Th7 4 0.4207 0.5741 0.0858 1
Th Th8 4 0.4538 0.0206 0.2261 1
Se Se9 4 0.0471 0.6629 0.5471 1
Se Se10 4 0.0677 0.1917 0.1429 1
Se Se11 4 0.0774 0.5379 0.9290 1
Se Se12 4 0.1309 0.1980 0.8334 1
Se Se13 4 0.1431 0.6684 0.1739 1
Se Se14 4 0.1997 0.1765 0.9877 1
Se Se15 4 0.2294 0.7093 0.3429 1
Se Se16 4 0.2597 0.6864 0.0109 1
Se Se17 4 0.2625 0.0470 0.2390 1
Se Se18 4 0.2839 0.1663 0.6179 1
Se Se19 4 0.3869 0.6628 0.2147 1
Se Se20 4 0.3973 0.2054 0.8182 1
Se Se21 4 0.4014 0.5541 0.5966 1
Se Se22 4 0.4111 0.1246 0.4702 1
Se Se23 4 0.4725 0.6654 0.8418 1
] | 1.344 | 0.0 | 0.3713 | 0.0 |
MP | Fe19Co5O32 | data_[Fe38Co10O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0600]
_cell_length_b [12.0425]
_cell_length_c [10.3910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe19Co5O32]
_chemical_formula_sum '[Fe38 Co10 O64]'
_cell_volume [1238.8457]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.0655 0.2506 0.3790 1
Fe Fe1 8 0.2480 0.3773 0.7499 1
Fe Fe2 8 0.2495 0.3763 0.2483 1
Fe Fe3 4 0.0000 0.2503 0.0000 1
Fe Fe4 4 0.0552 0.5000 0.8659 1
Fe Fe5 4 0.0593 0.0000 0.8737 1
Fe Fe6 2 0.0000 0.0000 0.5000 1
Co Co7 4 0.2498 0.0000 0.4991 1
Co Co8 4 0.2500 0.2500 0.0000 1
Co Co9 2 0.0000 0.5000 0.5000 1
O O10 8 0.1273 0.2509 0.2436 1
O O11 8 0.1279 0.8848 0.5025 1
O O12 8 0.1297 0.1342 0.0177 1
O O13 8 0.1301 0.3666 0.0168 1
O O14 8 0.1306 0.2491 0.7432 1
O O15 8 0.1328 0.3822 0.5048 1
O O16 4 0.1280 0.0000 0.7337 1
O O17 4 0.1349 0.5000 0.7432 1
O O18 4 0.1468 0.0000 0.2715 1
O O19 4 0.1491 0.5000 0.2720 1
] | 0.125 | 0.13 | 0.0763 | 0.1133 |
MP | NaAgO | data_[Na8Ag8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [9.5984]
_cell_length_b [9.5984]
_cell_length_c [4.6896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [NaAgO]
_chemical_formula_sum '[Na8 Ag8 O8]'
_cell_volume [432.0557]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.3398 0.5000 1
Ag Ag1 8 0.1573 0.1573 0.0000 1
O O2 8 0.0000 0.3089 0.0000 1
] | 1.21 | 0.0 | 0.3507 | 0.0 |
MP | Sn4H26(Br4O5)3 | data_[Sn8H52Br24O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [14.5825]
_cell_length_b [9.9713]
_cell_length_c [14.9327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3317]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Sn4H26(Br4O5)3]
_chemical_formula_sum '[Sn8 H52 Br24 O30]'
_cell_volume [1892.9420]
_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 0.1702 0.0098 0.4296 1
Sn Sn1 2 0.3245 0.2536 0.0711 1
Sn Sn2 2 0.6762 0.2476 0.9283 1
Sn Sn3 2 0.8293 0.4885 0.5712 1
H H4 2 0.0059 0.1095 0.0765 1
H H5 2 0.0338 0.4040 0.4475 1
H H6 2 0.0577 0.2443 0.1316 1
H H7 2 0.0659 0.1077 0.7277 1
H H8 2 0.0970 0.4615 0.3955 1
H H9 2 0.1161 0.1893 0.0271 1
H H10 2 0.1448 0.2194 0.8100 1
H H11 2 0.3233 0.0405 0.1956 1
H H12 2 0.3829 0.0258 0.0065 1
H H13 2 0.4103 0.3501 0.6088 1
H H14 2 0.4267 0.1333 0.2736 1
H H15 2 0.4492 0.4730 0.4003 1
H H16 2 0.4761 0.2343 0.5935 1
H H17 2 0.4940 0.4050 0.5091 1
H H18 2 0.5061 0.0951 0.4909 1
H H19 2 0.5239 0.2657 0.4065 1
H H20 2 0.5502 0.0272 0.5998 1
H H21 2 0.5735 0.3673 0.7267 1
H H22 2 0.5900 0.1502 0.3914 1
H H23 2 0.6164 0.4741 0.9928 1
H H24 2 0.6800 0.4547 0.8033 1
H H25 2 0.8517 0.2829 0.1917 1
H H26 2 0.8924 0.2868 0.0047 1
H H27 2 0.9015 0.0383 0.6020 1
H H28 2 0.9372 0.3939 0.2746 1
H H29 2 0.9587 0.1147 0.5515 1
Br Br30 2 0.0270 0.4518 0.6362 1
Br Br31 2 0.2103 0.1907 0.3310 1
Br Br32 2 0.2277 0.1570 0.5932 1
Br Br33 2 0.2582 0.4067 0.9079 1
Br Br34 2 0.2930 0.4374 0.1738 1
Br Br35 2 0.4797 0.2133 0.8584 1
Br Br36 2 0.5213 0.2856 0.1423 1
Br Br37 2 0.7068 0.0623 0.8262 1
Br Br38 2 0.7455 0.0940 0.0925 1
Br Br39 2 0.7730 0.3385 0.4088 1
Br Br40 2 0.7913 0.3097 0.6705 1
Br Br41 2 0.9733 0.0454 0.3608 1
O O42 2 0.0195 0.2033 0.0632 1
O O43 2 0.0264 0.4383 0.3832 1
O O44 2 0.1306 0.1228 0.7957 1
O O45 2 0.1720 0.1687 0.0084 1
O O46 2 0.3185 0.0831 0.9834 1
O O47 2 0.3705 0.1139 0.2003 1
O O48 2 0.4769 0.3316 0.6106 1
O O49 2 0.4896 0.0763 0.5472 1
O O50 2 0.5099 0.4237 0.4525 1
O O51 2 0.5232 0.1683 0.3896 1
O O52 2 0.6282 0.3893 0.8000 1
O O53 2 0.6810 0.4171 0.0159 1
O O54 2 0.8262 0.3383 0.9840 1
O O55 2 0.8752 0.3769 0.2027 1
O O56 2 0.9708 0.0533 0.6077 1
] | 2.192 | 0.018 | 0.4756 | 0.0243 |
MP | VGaO3 | data_[V4Ga4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.1358]
_cell_length_b [7.8756]
_cell_length_c [5.1393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VGaO3]
_chemical_formula_sum '[V4 Ga4 O12]'
_cell_volume [207.8720]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.0119 0.7500 0.5156 1
O O2 8 0.1695 0.0748 0.6574 1
O O3 4 0.1229 0.2500 0.1283 1
] | 1.605 | 0.092 | 0.4077 | 0.0871 |
MP | Cd4CN4 | data_[Cd16C4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.8351]
_cell_length_b [3.4209]
_cell_length_c [14.8592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cd4CN4]
_chemical_formula_sum '[Cd16 C4 N16]'
_cell_volume [550.7756]
_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 0.1005 0.2500 0.1698 1
Cd Cd1 4 0.1049 0.7500 0.3658 1
Cd Cd2 4 0.1257 0.7500 0.9752 1
Cd Cd3 4 0.1469 0.2500 0.7760 1
C C4 4 0.1334 0.7500 0.5660 1
N N5 4 0.0104 0.2500 0.8962 1
N N6 4 0.0545 0.7500 0.6262 1
N N7 4 0.2135 0.7500 0.5059 1
N N8 4 0.2142 0.2500 0.2901 1
] | 0.025 | 0.315 | 0.0219 | 0.216 |
MP | NbSe2SN2ClF6 | data_[Nb4Se8S4N8Cl4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6777]
_cell_length_b [8.5437]
_cell_length_c [13.7164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NbSe2SN2ClF6]
_chemical_formula_sum '[Nb4 Se8 S4 N8 Cl4 F24]'
_cell_volume [1091.8318]
_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
[
Nb Nb0 4 0.2350 0.1911 0.3221 1
Se Se1 4 0.3016 0.6768 0.5226 1
Se Se2 4 0.3192 0.5958 0.1360 1
S S3 4 0.0510 0.7293 0.5500 1
N N4 4 0.1294 0.6241 0.5040 1
N N5 4 0.1401 0.6183 0.1110 1
Cl Cl6 4 0.4525 0.6877 0.3130 1
F F7 4 0.0340 0.2366 0.2513 1
F F8 4 0.2055 0.5106 0.7517 1
F F9 4 0.2252 0.0944 0.4472 1
F F10 4 0.2471 0.2148 0.6985 1
F F11 4 0.2807 0.1092 0.8999 1
F F12 4 0.4453 0.1533 0.3976 1
] | 2.216 | 0.104 | 0.478 | 0.0957 |
MP | Si3O | data_[Si24O8]
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 [C2/c]
_cell_length_a [18.5249]
_cell_length_b [4.2142]
_cell_length_c [8.3573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Si3O]
_chemical_formula_sum '[Si24 O8]'
_cell_volume [620.9643]
_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
[
Si Si0 8 0.0503 0.4795 0.6219 1
Si Si1 8 0.1236 0.0142 0.1627 1
Si Si2 8 0.1979 0.0651 0.9635 1
O O3 4 0.0000 0.4113 0.7500 1
O O4 4 0.2500 0.2500 0.5000 1
] | 0.189 | 0.445 | 0.1038 | 0.2737 |
MP | KFe3H6(SO7)2 | data_[K3Fe9H18S6O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4155]
_cell_length_b [7.4155]
_cell_length_c [17.7083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KFe3H6(SO7)2]
_chemical_formula_sum '[K3 Fe9 H18 S6 O42]'
_cell_volume [843.3103]
_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
Fe Fe1 9 0.0000 0.5000 0.5000 1
H H2 18 0.0593 0.5297 0.2231 1
S S3 6 0.0000 0.0000 0.3055 1
O O4 18 0.0773 0.5387 0.8022 1
O O5 18 0.1102 0.2205 0.7230 1
O O6 6 0.0000 0.0000 0.3886 1
] | 1.864 | 0.001 | 0.4397 | 0.0024 |
MP | Mg30NbZnO32 | data_[Mg30Nb1Zn1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5607]
_cell_length_b [8.5607]
_cell_length_c [8.5620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30NbZnO32]
_chemical_formula_sum '[Mg30 Nb1 Zn1 O32]'
_cell_volume [627.4696]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2498 0.2497 1
Mg Mg1 8 0.2484 0.5000 0.2515 1
Mg Mg2 4 0.2483 0.2483 0.0000 1
Mg Mg3 4 0.2500 0.2500 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Nb Nb8 1 0.5000 0.5000 0.0000 1
Zn Zn9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2501 0.2501 0.2495 1
O O11 4 0.0000 0.2499 0.5000 1
O O12 4 0.0000 0.2519 0.0000 1
O O13 4 0.0000 0.5000 0.2513 1
O O14 4 0.2380 0.5000 0.0000 1
O O15 4 0.2488 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2535 1
O O17 2 0.5000 0.5000 0.2621 1
] | 0.301 | 0.065 | 0.1451 | 0.0667 |
MP | RbLaSiS4 | data_[Rb4La4Si4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.5694]
_cell_length_b [6.6958]
_cell_length_c [6.6331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbLaSiS4]
_chemical_formula_sum '[Rb4 La4 Si4 S16]'
_cell_volume [780.3293]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2164 0.2500 0.5354 1
La La1 4 0.0249 0.7500 0.2132 1
Si Si2 4 0.0880 0.7500 0.7153 1
S S3 8 0.1067 0.0002 0.9092 1
S S4 4 0.0295 0.2500 0.3704 1
S S5 4 0.1610 0.7500 0.4620 1
] | 2.789 | 0.0 | 0.531 | 0.0 |
MP | Dy2C(NO)2 | data_[Dy2C1N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7369]
_cell_length_b [3.7369]
_cell_length_c [8.2014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Dy2C(NO)2]
_chemical_formula_sum '[Dy2 C1 N2 O2]'
_cell_volume [99.1829]
_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
[
Dy Dy0 2 0.3333 0.6667 0.1771 1
C C1 1 0.0000 0.0000 0.5000 1
N N2 2 0.0000 0.0000 0.3493 1
O O3 2 0.3333 0.6667 0.8972 1
] | 3.983 | 0.0 | 0.6167 | 0.0 |
MP | RbZrCu3Se4 | data_[Rb1Zr1Cu3Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [6.3489]
_cell_length_b [6.3489]
_cell_length_c [6.3489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [RbZrCu3Se4]
_chemical_formula_sum '[Rb1 Zr1 Cu3 Se4]'
_cell_volume [255.9176]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.5000 1
Zr Zr1 1 0.0000 0.0000 0.0000 1
Cu Cu2 3 0.0000 0.0000 0.5000 1
Se Se3 4 0.2274 0.2274 0.2274 1
] | 1.544 | 0.13 | 0.3996 | 0.1133 |
MP | CdPd2Pb | data_[Cd2Pd4Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.4853]
_cell_length_b [11.7728]
_cell_length_c [16.6496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CdPd2Pb]
_chemical_formula_sum '[Cd2 Pd4 Pb2]'
_cell_volume [2055.2386]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
Pd Pd1 4 0.2422 0.5000 0.5000 1
Pb Pb2 2 0.0000 0.5000 0.5000 1
] | 0.598 | 1.56 | 0.2303 | 0.5795 |
MP | LiNi4(PO4)3 | data_[Li4Ni16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [7.6837]
_cell_length_b [12.9943]
_cell_length_c [10.2153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [LiNi4(PO4)3]
_chemical_formula_sum '[Li4 Ni16 P12 O48]'
_cell_volume [1019.9392]
_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 0.2500 0.7500 0.2745 1
Ni Ni1 8 0.1000 0.1605 0.4933 1
Ni Ni2 8 0.1122 0.0293 0.2022 1
P P3 8 0.2459 0.5707 0.4288 1
P P4 4 0.2500 0.2500 0.2511 1
O O5 8 0.0844 0.2484 0.3363 1
O O6 8 0.1258 0.5873 0.3082 1
O O7 8 0.1260 0.6628 0.9235 1
O O8 8 0.1468 0.0313 0.3988 1
O O9 8 0.1500 0.5627 0.5581 1
O O10 8 0.2480 0.1543 0.6563 1
] | 3.286 | 0.097 | 0.57 | 0.0907 |
MP | Bi2O3 | data_[Bi64O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.9951]
_cell_length_b [9.0475]
_cell_length_c [37.2263]
_cell_angle_alpha [94.5192]
_cell_angle_beta [94.5421]
_cell_angle_gamma [109.4426]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi2O3]
_chemical_formula_sum '[Bi64 O96]'
_cell_volume [2829.9676]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 1 0.0095 0.7143 0.0606 1
Bi Bi1 1 0.0102 0.8590 0.8976 1
Bi Bi2 1 0.0146 0.1880 0.8382 1
Bi Bi3 1 0.0314 0.2255 0.6316 1
Bi Bi4 1 0.0318 0.3410 0.7338 1
Bi Bi5 1 0.0507 0.5551 0.5721 1
Bi Bi6 1 0.1464 0.9769 0.7627 1
Bi Bi7 1 0.1681 0.3082 0.4991 1
Bi Bi8 1 0.1752 0.8454 0.6602 1
Bi Bi9 1 0.1778 0.6656 0.8272 1
Bi Bi10 1 0.1797 0.5129 0.3389 1
Bi Bi11 1 0.1962 1.0000 0.5672 1
Bi Bi12 1 0.1981 0.2010 0.4002 1
Bi Bi13 1 0.2044 0.9029 0.4639 1
Bi Bi14 1 0.2065 0.3696 0.2401 1
Bi Bi15 1 0.2100 0.0689 0.3033 1
Bi Bi16 1 0.2188 0.5466 0.1282 1
Bi Bi17 1 0.2257 0.3996 0.0317 1
Bi Bi18 1 0.2402 0.7560 0.9752 1
Bi Bi19 1 0.3375 0.1792 0.1605 1
Bi Bi20 1 0.3608 0.0537 0.0593 1
Bi Bi21 1 0.3707 0.5088 0.9024 1
Bi Bi22 1 0.3757 0.8935 0.2301 1
Bi Bi23 1 0.3802 0.7128 0.7384 1
Bi Bi24 1 0.3993 0.4014 0.8002 1
Bi Bi25 1 0.4022 0.1042 0.8648 1
Bi Bi26 1 0.4063 0.5696 0.6400 1
Bi Bi27 1 0.4103 0.2691 0.7033 1
Bi Bi28 1 0.4203 0.2183 0.9663 1
Bi Bi29 1 0.4271 0.7427 0.5295 1
Bi Bi30 1 0.4436 0.9479 0.3724 1
Bi Bi31 1 0.4464 0.6264 0.4327 1
Bi Bi32 1 0.5397 0.3781 0.5611 1
Bi Bi33 1 0.5641 0.7069 0.3003 1
Bi Bi34 1 0.5682 0.2442 0.4609 1
Bi Bi35 1 0.5717 0.5974 0.1997 1
Bi Bi36 1 0.5764 0.0930 0.6305 1
Bi Bi37 1 0.5835 0.9264 0.1366 1
Bi Bi38 1 0.5917 0.7698 0.0399 1
Bi Bi39 1 0.5940 0.4076 0.3660 1
Bi Bi40 1 0.6075 0.4653 0.1034 1
Bi Bi41 1 0.6159 0.3105 0.2665 1
Bi Bi42 1 0.6259 0.9351 0.9302 1
Bi Bi43 1 0.6436 0.1488 0.7726 1
Bi Bi44 1 0.6460 0.8283 0.8329 1
Bi Bi45 1 0.7613 0.4423 0.8611 1
Bi Bi46 1 0.7643 0.6053 0.9652 1
Bi Bi47 1 0.7647 0.9075 0.7003 1
Bi Bi48 1 0.7734 0.7987 0.5997 1
Bi Bi49 1 0.7788 0.2891 0.0320 1
Bi Bi50 1 0.7813 0.1191 0.5373 1
Bi Bi51 1 0.7943 0.6087 0.7660 1
Bi Bi52 1 0.8094 0.6651 0.5001 1
Bi Bi53 1 0.8135 0.9851 0.4376 1
Bi Bi54 1 0.8158 0.5106 0.6668 1
Bi Bi55 1 0.8308 0.0245 0.2314 1
Bi Bi56 1 0.8321 0.1414 0.3338 1
Bi Bi57 1 0.8530 0.3500 0.1714 1
Bi Bi58 1 0.9452 0.7760 0.3624 1
Bi Bi59 1 0.9712 0.1010 0.0957 1
Bi Bi60 1 0.9717 0.3252 0.9378 1
Bi Bi61 1 0.9744 0.4699 0.4278 1
Bi Bi62 1 0.9756 0.6447 0.2595 1
Bi Bi63 1 0.9958 0.7978 0.1663 1
O O64 1 0.0011 0.7319 0.9994 1
O O65 1 0.0041 0.6346 0.1232 1
O O66 1 0.0198 0.2684 0.5473 1
O O67 1 0.0539 0.0547 0.4736 1
O O68 1 0.0683 0.6975 0.7777 1
O O69 1 0.0818 0.3465 0.1509 1
O O70 1 0.0913 0.2012 0.2752 1
O O71 1 0.0981 0.7197 0.3279 1
O O72 1 0.1045 0.4661 0.0738 1
O O73 1 0.1168 0.4875 0.6228 1
O O74 1 0.1245 0.8762 0.2534 1
O O75 1 0.1324 0.0140 0.1240 1
O O76 1 0.1459 0.4012 0.8002 1
O O77 1 0.1625 0.1650 0.0536 1
O O78 1 0.1803 0.1798 0.7265 1
O O79 1 0.1841 0.9179 0.8504 1
O O80 1 0.1914 0.7995 0.6005 1
O O81 1 0.1926 0.5669 0.2716 1
O O82 1 0.1981 0.9491 0.4008 1
O O83 1 0.2025 0.8350 0.5242 1
O O84 1 0.2027 0.5641 0.4003 1
O O85 1 0.2152 0.4561 0.9476 1
O O86 1 0.2498 0.2517 0.8745 1
O O87 1 0.2667 0.8918 0.1779 1
O O88 1 0.2794 0.5440 0.5511 1
O O89 1 0.2916 0.4014 0.6753 1
O O90 1 0.2977 0.9192 0.7278 1
O O91 1 0.2988 0.2975 0.3496 1
O O92 1 0.3153 0.6724 0.4749 1
O O93 1 0.3187 0.6911 0.0246 1
O O94 1 0.3245 0.0759 0.6534 1
O O95 1 0.3291 0.2160 0.5257 1
O O96 1 0.3520 0.3519 0.4503 1
O O97 1 0.3774 0.0034 0.9999 1
O O98 1 0.3798 0.3823 0.1267 1
O O99 1 0.3922 0.1299 0.2492 1
O O100 1 0.3923 0.7664 0.6718 1
O O101 1 0.3973 0.1492 0.8000 1
O O102 1 0.4023 0.0406 0.9240 1
O O103 1 0.4029 0.7633 0.8002 1
O O104 1 0.4186 0.6672 0.3470 1
O O105 1 0.4514 0.4505 0.2737 1
O O106 1 0.4686 0.0893 0.5781 1
O O107 1 0.4746 0.7349 0.9498 1
O O108 1 0.4897 0.6004 0.0763 1
O O109 1 0.4983 0.1254 0.1277 1
O O110 1 0.4993 0.4974 0.7495 1
O O111 1 0.5159 0.8730 0.8752 1
O O112 1 0.5196 0.8889 0.4226 1
O O113 1 0.5247 0.2792 0.0524 1
O O114 1 0.5290 0.4097 0.9273 1
O O115 1 0.5574 0.5526 0.8496 1
O O116 1 0.5640 0.2004 0.3999 1
O O117 1 0.5773 0.5779 0.5265 1
O O118 1 0.5890 0.9691 0.0724 1
O O119 1 0.5923 0.3300 0.6491 1
O O120 1 0.5963 0.9732 0.1995 1
O O121 1 0.6017 0.2402 0.3241 1
O O122 1 0.6121 0.3802 0.2010 1
O O123 1 0.6182 0.8681 0.7470 1
O O124 1 0.6510 0.6504 0.6737 1
O O125 1 0.6699 0.9353 0.3496 1
O O126 1 0.6725 0.2829 0.9784 1
O O127 1 0.6869 0.8001 0.4755 1
O O128 1 0.6970 0.3196 0.5281 1
O O129 1 0.6995 0.6780 0.1552 1
O O130 1 0.7111 0.0730 0.2750 1
O O131 1 0.7173 0.0895 0.8229 1
O O132 1 0.7203 0.4713 0.4532 1
O O133 1 0.7259 0.6119 0.3248 1
O O134 1 0.7443 0.7327 0.2431 1
O O135 1 0.7635 0.4018 0.8005 1
O O136 1 0.7826 0.7802 0.9259 1
O O137 1 0.7886 0.5244 0.0480 1
O O138 1 0.7886 0.1673 0.4731 1
O O139 1 0.7965 0.1735 0.6000 1
O O140 1 0.8015 0.4402 0.7243 1
O O141 1 0.8158 0.5821 0.6013 1
O O142 1 0.8216 0.0746 0.1469 1
O O143 1 0.8496 0.8475 0.0732 1
O O144 1 0.8684 0.4974 0.3774 1
O O145 1 0.8701 0.1351 0.7496 1
O O146 1 0.8901 0.0010 0.8756 1
O O147 1 0.8978 0.5234 0.9283 1
O O148 1 0.9030 0.8861 0.5564 1
O O149 1 0.9110 0.2729 0.6751 1
O O150 1 0.9177 0.2873 0.2227 1
O O151 1 0.9201 0.6704 0.8539 1
O O152 1 0.9257 0.8116 0.7249 1
O O153 1 0.9441 0.9332 0.6436 1
O O154 1 0.9457 0.1996 0.4001 1
O O155 1 0.9803 0.9800 0.3266 1
O O156 1 0.9837 0.3671 0.8736 1
O O157 1 0.9852 0.7208 0.4501 1
O O158 1 0.9926 0.6004 0.1999 1
O O159 1 0.9928 0.3620 0.0001 1
] | 1.684 | 0.037 | 0.4179 | 0.0429 |
MP | Mg3ZnO4 | data_[Mg6Zn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.0460]
_cell_length_b [8.5534]
_cell_length_c [3.0281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Mg3ZnO4]
_chemical_formula_sum '[Mg6 Zn2 O8]'
_cell_volume [156.5938]
_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 4 0.2500 0.2500 0.5000 1
Mg Mg1 2 0.0000 0.5000 0.0000 1
Zn Zn2 2 0.0000 0.0000 0.0000 1
O O3 4 0.0000 0.2532 0.0000 1
O O4 4 0.2441 0.5000 0.5000 1
] | 3.475 | 0.033 | 0.5835 | 0.0392 |
MP | LiAlAs2 | data_[Li16Al16As32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [7.9086]
_cell_length_b [11.3234]
_cell_length_c [14.2629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [LiAlAs2]
_chemical_formula_sum '[Li16 Al16 As32]'
_cell_volume [1277.2616]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.2478 0.1358 0.9011 1
Al Al1 16 0.1277 0.0968 0.3519 1
As As2 8 0.0000 0.0000 0.0000 1
As As3 8 0.0000 0.2500 0.2522 1
As As4 8 0.1517 0.0000 0.7500 1
As As5 8 0.2500 0.1736 0.5000 1
] | 0.014 | 0.247 | 0.0138 | 0.1818 |
MP | MnOF | data_[Mn2O2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.8370]
_cell_length_b [6.2572]
_cell_length_c [3.1868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [MnOF]
_chemical_formula_sum '[Mn2 O2 F2]'
_cell_volume [76.5119]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.6509 0.7567 1
O O1 2 0.0000 0.4245 0.1922 1
F F2 2 0.0000 0.8487 0.3014 1
] | 0.156 | 0.084 | 0.0901 | 0.0813 |
MP | TiV2O7 | data_[Ti4V8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [8.7375]
_cell_length_b [8.7375]
_cell_length_c [8.7375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [TiV2O7]
_chemical_formula_sum '[Ti4 V8 O28]'
_cell_volume [667.0464]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.0000 1
V V1 8 0.1179 0.6179 0.8821 1
O O2 24 0.0632 0.6948 0.4086 1
O O3 4 0.0000 0.0000 0.5000 1
] | 2.146 | 0.0 | 0.4708 | 0.0 |
MP | Na3FeC6O17 | data_[Na24Fe8C48O136]
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
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 [17.0953]
_cell_length_b [13.1238]
_cell_length_c [14.2104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3FeC6O17]
_chemical_formula_sum '[Na24 Fe8 C48 O136]'
_cell_volume [3106.5202]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0462 0.3698 0.0025 1
Na Na1 8 0.1324 0.0950 0.0269 1
Na Na2 4 0.0000 0.0017 0.2500 1
Na Na3 4 0.0000 0.2688 0.7500 1
Fe Fe4 8 0.1886 0.3701 0.2437 1
C C5 8 0.0808 0.4741 0.6863 1
C C6 8 0.1014 0.2095 0.3109 1
C C7 8 0.1270 0.1681 0.2177 1
C C8 8 0.1409 0.4362 0.7782 1
C C9 8 0.1450 0.1553 0.7066 1
C C10 8 0.1625 0.1141 0.8134 1
O O11 8 0.0077 0.1997 0.0175 1
O O12 8 0.0246 0.4188 0.6451 1
O O13 8 0.0629 0.1501 0.3526 1
O O14 8 0.0738 0.1669 0.6623 1
O O15 8 0.0951 0.4354 0.1572 1
O O16 8 0.1058 0.1072 0.8555 1
O O17 8 0.1107 0.0800 0.1875 1
O O18 8 0.1214 0.3016 0.3315 1
O O19 8 0.1239 0.4417 0.4912 1
O O20 8 0.1309 0.3528 0.8139 1
O O21 8 0.1631 0.2349 0.1755 1
O O22 8 0.1923 0.3950 0.5186 1
O O23 8 0.2002 0.4981 0.8102 1
O O24 8 0.2075 0.1743 0.6736 1
O O25 8 0.2181 0.2738 0.9941 1
O O26 8 0.2359 0.0919 0.8482 1
O O27 8 0.2445 0.0563 0.4884 1
] | 0.664 | 0.835 | 0.246 | 0.4084 |
MP | O2 | data_[O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3464]
_cell_length_b [3.3464]
_cell_length_c [11.2056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [O2]
_chemical_formula_sum '[O6]'
_cell_volume [108.6710]
_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
[
O O0 6 0.0000 0.0000 0.0550 1
] | 1.323 | 0.012 | 0.3682 | 0.0176 |
MP | Y2Mn2O7 | data_[Y16Mn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.0575]
_cell_length_b [10.0575]
_cell_length_c [10.0575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Y2Mn2O7]
_chemical_formula_sum '[Y16 Mn16 O56]'
_cell_volume [1017.3360]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 16 0.1250 0.1250 0.6250 1
Mn Mn1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2049 1
O O3 8 0.0000 0.0000 0.5000 1
] | 0.871 | 0.0 | 0.2904 | 0.0 |
MP | KB6P(H2O7)2 | data_[K4B24P4H16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [12.2740]
_cell_length_b [12.2740]
_cell_length_c [7.6828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [KB6P(H2O7)2]
_chemical_formula_sum '[K4 B24 P4 H16 O56]'
_cell_volume [1157.4248]
_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 0.5000 0.3882 1
B B1 16 0.1787 0.3039 0.6851 1
B B2 8 0.1160 0.1160 0.7500 1
P P3 4 0.0000 0.0000 0.0000 1
H H4 16 0.0405 0.2842 0.1346 1
O O5 16 0.0330 0.0997 0.8894 1
O O6 16 0.0934 0.3446 0.1233 1
O O7 16 0.0986 0.2265 0.6828 1
O O8 8 0.2182 0.2182 0.2500 1
] | 6.148 | 0.0 | 0.7253 | 0.0 |
MP | LiBiF4 | data_[Li4Bi4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.3656]
_cell_length_b [5.3656]
_cell_length_c [11.2938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [LiBiF4]
_chemical_formula_sum '[Li4 Bi4 F16]'
_cell_volume [325.1446]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Bi Bi1 4 0.0000 0.0000 0.5000 1
F F2 16 0.1611 0.2773 0.9200 1
] | 4.847 | 0.0 | 0.6654 | 0.0 |
MP | CoBi6(SO8)2 | data_[Co4Bi24S8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [11.7404]
_cell_length_b [5.6649]
_cell_length_c [22.7890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1559]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [CoBi6(SO8)2]
_chemical_formula_sum '[Co4 Bi24 S8 O64]'
_cell_volume [1509.5289]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.4998 0.1082 0.7501 1
Co Co1 1 0.0000 0.6045 0.0000 1
Co Co2 1 0.0000 0.6519 0.5000 1
Bi Bi3 2 0.0211 0.6272 0.1646 1
Bi Bi4 2 0.0218 0.6258 0.6643 1
Bi Bi5 2 0.1539 0.1235 0.7537 1
Bi Bi6 2 0.1540 0.1237 0.2528 1
Bi Bi7 2 0.1602 0.0469 0.0843 1
Bi Bi8 2 0.1619 0.0487 0.5858 1
Bi Bi9 2 0.3391 0.5472 0.1654 1
Bi Bi10 2 0.3397 0.5465 0.6656 1
Bi Bi11 2 0.3455 0.6234 0.4971 1
Bi Bi12 2 0.3460 0.6250 0.9969 1
Bi Bi13 2 0.4785 0.1284 0.0855 1
Bi Bi14 2 0.4794 0.1271 0.5856 1
S S15 2 0.1457 0.1805 0.4354 1
S S16 2 0.1518 0.1766 0.9329 1
S S17 2 0.3490 0.6764 0.8170 1
S S18 2 0.3491 0.6754 0.3168 1
O O19 2 0.0002 0.3594 0.2498 1
O O20 2 0.0004 0.8788 0.2498 1
O O21 2 0.0666 0.1551 0.3802 1
O O22 2 0.0706 0.1496 0.8787 1
O O23 2 0.0852 0.6999 0.0726 1
O O24 2 0.0885 0.6985 0.5739 1
O O25 2 0.1179 0.4036 0.4668 1
O O26 2 0.1234 0.4021 0.9641 1
O O27 2 0.1261 0.9718 0.4749 1
O O28 2 0.1351 0.9727 0.9735 1
O O29 2 0.1657 0.8892 0.1754 1
O O30 2 0.1664 0.8878 0.6765 1
O O31 2 0.1714 0.3842 0.1761 1
O O32 2 0.1719 0.3824 0.6765 1
O O33 2 0.2288 0.6883 0.8303 1
O O34 2 0.2291 0.6904 0.3303 1
O O35 2 0.2669 0.1873 0.4233 1
O O36 2 0.2719 0.1901 0.9194 1
O O37 2 0.3282 0.8847 0.0737 1
O O38 2 0.3294 0.8844 0.5737 1
O O39 2 0.3339 0.3900 0.0743 1
O O40 2 0.3348 0.3882 0.5743 1
O O41 2 0.3652 0.4712 0.2762 1
O O42 2 0.3664 0.4735 0.7761 1
O O43 2 0.3771 0.9029 0.7861 1
O O44 2 0.3784 0.9004 0.2858 1
O O45 2 0.4145 0.2009 0.1773 1
O O46 2 0.4147 0.1999 0.6771 1
O O47 2 0.4300 0.6488 0.8712 1
O O48 2 0.4302 0.6467 0.3711 1
O O49 1 0.5000 0.3788 0.5000 1
O O50 1 0.5000 0.3798 0.0000 1
O O51 1 0.5000 0.8590 0.5000 1
O O52 1 0.5000 0.8609 0.0000 1
] | 1.902 | 0.009 | 0.4441 | 0.014 |
MP | Li2Mn3CuO8 | data_[Li8Mn12Cu4O32]
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 [Cc]
_cell_length_a [5.8227]
_cell_length_b [10.0769]
_cell_length_c [9.6733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6367]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2Mn3CuO8]
_chemical_formula_sum '[Li8 Mn12 Cu4 O32]'
_cell_volume [566.9793]
_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 0.0132 0.0002 0.5034 1
Li Li1 4 0.4907 0.1667 0.1095 1
Mn Mn2 4 0.2485 0.4161 0.2845 1
Mn Mn3 4 0.2535 0.0853 0.7856 1
Mn Mn4 4 0.4988 0.3315 0.7848 1
Cu Cu5 4 0.0027 0.3337 0.0062 1
O O6 4 0.0064 0.1581 0.8948 1
O O7 4 0.0086 0.3336 0.3916 1
O O8 4 0.2131 0.2593 0.1648 1
O O9 4 0.2453 0.0797 0.3955 1
O O10 4 0.2638 0.2423 0.6758 1
O O11 4 0.2709 0.4216 0.8924 1
O O12 4 0.4907 0.0180 0.6694 1
O O13 4 0.4939 0.4998 0.1879 1
] | 0.113 | 0.054 | 0.0707 | 0.0577 |
MP | Ba2NiWO6 | data_[Ba8Ni4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2066]
_cell_length_b [8.2066]
_cell_length_c [8.2066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2NiWO6]
_chemical_formula_sum '[Ba8 Ni4 W4 O24]'
_cell_volume [552.7103]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Ni Ni1 4 0.0000 0.0000 0.5000 1
W W2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2393 1
] | 3.341 | 0.0 | 0.574 | 0.0 |
MP | Sr2Ca49Mo12N56O3 | data_[Sr2Ca49Mo12N56O3]
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
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 [P-1]
_cell_length_a [10.6337]
_cell_length_b [12.4439]
_cell_length_c [16.0134]
_cell_angle_alpha [102.5283]
_cell_angle_beta [95.3628]
_cell_angle_gamma [110.0780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr2Ca49Mo12N56O3]
_chemical_formula_sum '[Sr2 Ca49 Mo12 N56 O3]'
_cell_volume [1909.9295]
_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 2 0.4315 0.8600 0.3406 1
Ca Ca1 2 0.0186 0.9297 0.8200 1
Ca Ca2 2 0.0328 0.9759 0.5980 1
Ca Ca3 2 0.0408 0.8934 0.0214 1
Ca Ca4 2 0.0629 0.8245 0.2180 1
Ca Ca5 2 0.0957 0.7307 0.6273 1
Ca Ca6 2 0.1013 0.6927 0.8309 1
Ca Ca7 2 0.1372 0.5944 0.2548 1
Ca Ca8 2 0.1419 0.6415 0.0523 1
Ca Ca9 2 0.1501 0.5431 0.4592 1
Ca Ca10 2 0.1811 0.5212 0.6709 1
Ca Ca11 2 0.1938 0.4560 0.8751 1
Ca Ca12 2 0.2136 0.3642 0.2843 1
Ca Ca13 2 0.2360 0.3066 0.4948 1
Ca Ca14 2 0.2547 0.2726 0.7064 1
Ca Ca15 2 0.2620 0.2196 0.9040 1
Ca Ca16 2 0.2818 0.1705 0.0970 1
Ca Ca17 2 0.3074 0.0362 0.4744 1
Ca Ca18 2 0.3424 0.9879 0.9347 1
Ca Ca19 2 0.3577 0.9235 0.1451 1
Ca Ca20 2 0.3800 0.8373 0.5458 1
Ca Ca21 2 0.4097 0.8020 0.7448 1
Ca Ca22 2 0.4382 0.6751 0.1538 1
Ca Ca23 2 0.4688 0.6180 0.5850 1
Ca Ca24 2 0.4880 0.5501 0.8000 1
Ca Ca25 1 0.5000 0.5000 0.0000 1
Mo Mo26 2 0.0219 0.7418 0.4069 1
Mo Mo27 2 0.1268 0.3818 0.0554 1
Mo Mo28 2 0.2716 0.0141 0.7374 1
Mo Mo29 2 0.2798 0.1204 0.2837 1
Mo Mo30 2 0.4094 0.7566 0.9306 1
Mo Mo31 2 0.4714 0.6023 0.3840 1
N N32 2 0.0096 0.4585 0.0944 1
N N33 2 0.0285 0.4222 0.3113 1
N N34 2 0.0393 0.3724 0.5280 1
N N35 2 0.0531 0.2930 0.9362 1
N N36 2 0.0581 0.1467 0.5529 1
N N37 2 0.0597 0.3340 0.7136 1
N N38 2 0.1137 0.2689 0.1232 1
N N39 2 0.1421 0.0876 0.7535 1
N N40 2 0.1522 0.0442 0.9579 1
N N41 2 0.1578 0.1533 0.3560 1
N N42 2 0.1781 0.0102 0.1739 1
N N43 2 0.2060 0.8728 0.7749 1
N N44 2 0.2098 0.7970 0.4114 1
N N45 2 0.2704 0.9769 0.6170 1
N N46 2 0.2815 0.6753 0.6049 1
N N47 2 0.2831 0.8002 0.9943 1
N N48 2 0.2860 0.5023 0.0491 1
N N49 2 0.3099 0.6431 0.8229 1
N N50 2 0.3561 0.4832 0.4306 1
N N51 2 0.3695 0.3860 0.8472 1
N N52 2 0.3749 0.5996 0.2788 1
N N53 2 0.3789 0.4412 0.6416 1
N N54 2 0.3832 0.2626 0.2584 1
N N55 2 0.4013 0.0593 0.3283 1
N N56 2 0.4406 0.1130 0.8075 1
N N57 2 0.4527 0.2496 0.5314 1
N N58 2 0.4620 0.2973 0.0234 1
N N59 2 0.4861 0.1029 0.0971 1
O O60 2 0.2375 0.7569 0.1930 1
O O61 1 0.5000 0.0000 0.5000 1
] | 1.901 | 0.014 | 0.444 | 0.0199 |
MP | Rb2MgH4 | data_[Rb8Mg4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2671]
_cell_length_b [6.3978]
_cell_length_c [11.2369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2MgH4]
_chemical_formula_sum '[Rb8 Mg4 H16]'
_cell_volume [594.3408]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0068 0.7500 0.8001 1
Rb Rb1 4 0.1626 0.2500 0.5849 1
Mg Mg2 4 0.2273 0.2500 0.9197 1
H H3 8 0.1953 0.5125 0.3447 1
H H4 4 0.0048 0.2500 0.9209 1
H H5 4 0.1851 0.7500 0.5723 1
] | 4.006 | 0.013 | 0.6181 | 0.0188 |
MP | Na8Be3Si9(ClO12)2 | data_[Na8Be3Si9Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6149]
_cell_length_b [7.6154]
_cell_length_c [12.4202]
_cell_angle_alpha [90.0793]
_cell_angle_beta [90.1304]
_cell_angle_gamma [109.5666]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na8Be3Si9(ClO12)2]
_chemical_formula_sum '[Na8 Be3 Si9 Cl2 O24]'
_cell_volume [678.6576]
_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 0.0206 0.6334 0.0023 1
Na Na1 1 0.1232 0.4809 0.5031 1
Na Na2 1 0.1528 0.1954 0.8196 1
Na Na3 1 0.1718 0.1958 0.1856 1
Na Na4 1 0.5314 0.1566 0.4794 1
Na Na5 1 0.6348 0.9689 0.0104 1
Na Na6 1 0.6732 0.6984 0.3149 1
Na Na7 1 0.6922 0.6626 0.6797 1
Be Be8 1 0.0036 0.4993 0.7491 1
Be Be9 1 0.3708 0.6262 0.1256 1
Be Be10 1 0.8726 0.1257 0.3737 1
Si Si11 1 0.0026 0.4950 0.2548 1
Si Si12 1 0.1222 0.8712 0.6268 1
Si Si13 1 0.1226 0.8845 0.3720 1
Si Si14 1 0.3681 0.6146 0.8755 1
Si Si15 1 0.5016 0.9960 0.2455 1
Si Si16 1 0.5038 0.9987 0.7512 1
Si Si17 1 0.6199 0.3840 0.1294 1
Si Si18 1 0.6389 0.3783 0.8781 1
Si Si19 1 0.8737 0.1291 0.6196 1
Cl Cl20 1 0.0005 0.9970 0.9976 1
Cl Cl21 1 0.4982 0.5005 0.5011 1
O O22 1 0.0010 0.7018 0.3008 1
O O23 1 0.0061 0.6998 0.6990 1
O O24 1 0.0492 0.0492 0.6473 1
O O25 1 0.0492 0.0536 0.3510 1
O O26 1 0.1080 0.8107 0.4990 1
O O27 1 0.1963 0.5071 0.2000 1
O O28 1 0.2080 0.5067 0.7921 1
O O29 1 0.3081 0.5956 0.9987 1
O O30 1 0.3473 0.9470 0.3464 1
O O31 1 0.3500 0.9541 0.6537 1
O O32 1 0.4365 0.8502 0.1485 1
O O33 1 0.4538 0.8445 0.8472 1
O O34 1 0.4985 0.2035 0.2021 1
O O35 1 0.5091 0.1978 0.8040 1
O O36 1 0.5490 0.5552 0.1493 1
O O37 1 0.5522 0.5455 0.8524 1
O O38 1 0.5976 0.3035 0.0031 1
O O39 1 0.6986 0.0101 0.2970 1
O O40 1 0.7025 1.0000 0.7018 1
O O41 1 0.7997 0.0854 0.4990 1
O O42 1 0.8447 0.4452 0.1548 1
O O43 1 0.8553 0.4471 0.8513 1
O O44 1 0.9400 0.3504 0.3529 1
O O45 1 0.9407 0.3439 0.6537 1
] | 3.984 | 0.038 | 0.6168 | 0.0438 |
MP | CsPbI3 | data_[Cs4Pb4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.8119]
_cell_length_b [4.8787]
_cell_length_c [18.2132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsPbI3]
_chemical_formula_sum '[Cs4 Pb4 I12]'
_cell_volume [960.7124]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0816 0.7500 0.6722 1
Pb Pb1 4 0.1612 0.2500 0.9392 1
I I2 4 0.0287 0.2500 0.1116 1
I I3 4 0.1638 0.2500 0.5006 1
I I4 4 0.2028 0.7500 0.2885 1
] | 2.518 | 0.0 | 0.5072 | 0.0 |
MP | Ba2B6H4O13 | data_[Ba4B12H8O26]
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
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 [6.9705]
_cell_length_b [8.8048]
_cell_length_c [8.6062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1443]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba2B6H4O13]
_chemical_formula_sum '[Ba4 B12 H8 O26]'
_cell_volume [518.2325]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.1962 0.5679 0.2832 1
Ba Ba1 2 0.2411 0.4273 0.7649 1
B B2 2 0.0735 0.2117 0.0594 1
B B3 2 0.1018 0.2020 0.3658 1
B B4 2 0.1380 0.9315 0.0498 1
B B5 2 0.3607 0.9985 0.4082 1
B B6 2 0.3614 0.1041 0.9631 1
B B7 2 0.4589 0.2744 0.4537 1
H H8 2 0.1770 0.7597 0.6142 1
H H9 2 0.3138 0.0288 0.7347 1
H H10 2 0.3838 0.7253 0.0124 1
H H11 2 0.4453 0.2985 0.2118 1
O O12 2 0.0083 0.0505 0.0364 1
O O13 2 0.0435 0.2729 0.2083 1
O O14 2 0.0626 0.7910 0.0762 1
O O15 2 0.0772 0.6886 0.5629 1
O O16 2 0.1698 0.0403 0.3602 1
O O17 2 0.2532 0.2962 0.4657 1
O O18 2 0.2580 0.1075 0.7929 1
O O19 2 0.2794 0.2285 0.0414 1
O O20 2 0.3290 0.9517 0.0350 1
O O21 2 0.4126 0.8454 0.4059 1
O O22 2 0.4246 0.6185 0.0195 1
O O23 2 0.4858 0.8466 0.6879 1
O O24 2 0.4940 0.6064 0.5464 1
] | 5.237 | 0.002 | 0.6848 | 0.0042 |
MP | Sm2Sc2O5 | data_[Sm8Sc8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [15.8863]
_cell_length_b [5.6670]
_cell_length_c [5.6776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Sm2Sc2O5]
_chemical_formula_sum '[Sm8 Sc8 O20]'
_cell_volume [511.1409]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.1356 0.0208 0.0436 1
Sc Sc1 4 0.0000 0.0000 0.5186 1
Sc Sc2 4 0.2500 0.5396 0.0145 1
O O3 8 0.0409 0.2386 0.7714 1
O O4 8 0.1269 0.6229 0.9696 1
O O5 4 0.2500 0.2307 0.7806 1
] | 0.18 | 0.132 | 0.1001 | 0.1146 |
MP | BaTeH3(S2O3)2 | data_[Ba4Te4H12S16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0368]
_cell_length_b [5.3645]
_cell_length_c [21.5422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaTeH3(S2O3)2]
_chemical_formula_sum '[Ba4 Te4 H12 S16 O24]'
_cell_volume [1247.4212]
_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 0.1433 0.6698 0.9104 1
Te Te1 4 0.4013 0.0128 0.1879 1
H H2 4 0.0176 0.1023 0.2145 1
H H3 4 0.0853 0.6405 0.1496 1
H H4 4 0.4165 0.7060 0.9706 1
S S5 4 0.1727 0.1295 0.0461 1
S S6 4 0.2812 0.0948 0.8189 1
S S7 4 0.3332 0.2011 0.6021 1
S S8 4 0.4610 0.2329 0.8613 1
O O9 4 0.0750 0.1304 0.0832 1
O O10 4 0.1453 0.2011 0.4911 1
O O11 4 0.2031 0.2161 0.8589 1
O O12 4 0.2037 0.6234 0.5284 1
O O13 4 0.2521 0.1711 0.7526 1
O O14 4 0.2816 0.6785 0.3277 1
] | 1.864 | 0.667 | 0.4397 | 0.3559 |
MP | Li4Cr2Si4O13 | data_[Li16Cr8Si16O52]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.7120]
_cell_length_b [5.0000]
_cell_length_c [14.0654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li4Cr2Si4O13]
_chemical_formula_sum '[Li16 Cr8 Si16 O52]'
_cell_volume [964.3287]
_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 0.0422 0.1750 0.7788 1
Li Li1 4 0.1093 0.6614 0.0791 1
Li Li2 4 0.1340 0.6471 0.8906 1
Li Li3 4 0.2106 0.2512 0.1622 1
Cr Cr4 4 0.0795 0.3574 0.3740 1
Cr Cr5 4 0.1711 0.1788 0.5778 1
Si Si6 4 0.0208 0.1524 0.9991 1
Si Si7 4 0.0609 0.6845 0.6830 1
Si Si8 4 0.1897 0.8477 0.2710 1
Si Si9 4 0.2269 0.1719 0.9541 1
O O10 4 0.0251 0.4290 0.9406 1
O O11 4 0.0334 0.2197 0.1139 1
O O12 4 0.0340 0.7666 0.7929 1
O O13 4 0.0671 0.0587 0.4793 1
O O14 4 0.0750 0.3666 0.6623 1
O O15 4 0.0925 0.6744 0.2927 1
O O16 4 0.1255 0.9883 0.9750 1
O O17 4 0.1560 0.8588 0.6555 1
O O18 4 0.1765 0.1643 0.2941 1
O O19 4 0.1813 0.4749 0.4746 1
O O20 4 0.2169 0.2442 0.8396 1
O O21 4 0.2173 0.8203 0.1578 1
O O22 4 0.2190 0.4478 0.0149 1
] | 3.094 | 0.04 | 0.5556 | 0.0456 |
MP | Fe2CoAs2(H5O7)2 | data_[Fe4Co2As4H20O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4434]
_cell_length_b [9.6925]
_cell_length_c [5.6378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9679]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2CoAs2(H5O7)2]
_chemical_formula_sum '[Fe4 Co2 As4 H20 O28]'
_cell_volume [569.3099]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.4506 0.6358 0.8384 1
Co Co1 2 0.0000 0.0000 0.0000 1
As As2 4 0.2936 0.5684 0.3275 1
H H3 4 0.0212 0.2472 0.3198 1
H H4 4 0.1259 0.0580 0.4535 1
H H5 4 0.1282 0.7127 0.7158 1
H H6 4 0.2141 0.0846 0.2416 1
H H7 4 0.4177 0.1585 0.0176 1
O O8 4 0.0459 0.6909 0.6252 1
O O9 4 0.1251 0.0966 0.2886 1
O O10 4 0.1460 0.5008 0.2543 1
O O11 4 0.2903 0.7462 0.3197 1
O O12 4 0.3500 0.5047 0.6035 1
O O13 4 0.4004 0.5134 0.1197 1
O O14 4 0.4654 0.2281 0.9294 1
] | 1.668 | 0.032 | 0.4158 | 0.0383 |
MP | LiTbSe2 | data_[Li3Tb3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0876]
_cell_length_b [4.0876]
_cell_length_c [19.5255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiTbSe2]
_chemical_formula_sum '[Li3 Tb3 Se6]'
_cell_volume [282.5301]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 -0.0000 -0.0000 0.5000 1
Tb Tb1 3 0.0000 0.0000 0.0000 1
Se Se2 6 0.0000 0.0000 0.2487 1
] | 1.501 | 0.0 | 0.3938 | 0.0 |
MP | Na4Sr2SiP4 | data_[Na16Sr8Si4P16]
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
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.3479]
_cell_length_b [16.1210]
_cell_length_c [7.3134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5489]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na4Sr2SiP4]
_chemical_formula_sum '[Na16 Sr8 Si4 P16]'
_cell_volume [1102.0656]
_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 0.0065 0.1446 0.7121 1
Na Na1 4 0.2081 0.0716 0.1961 1
Na Na2 4 0.2898 0.2366 0.8873 1
Na Na3 4 0.2900 0.4237 0.7177 1
Sr Sr4 4 0.2093 0.2605 0.3859 1
Sr Sr5 4 0.4936 0.0276 0.8862 1
Si Si6 4 0.0055 0.3322 0.0009 1
P P7 4 0.2052 0.4030 0.1041 1
P P8 4 0.2957 0.0992 0.5924 1
P P9 4 0.4970 0.3028 0.5970 1
P P10 4 0.4992 0.1625 0.1842 1
] | 0.953 | 0.0 | 0.3062 | 0.0 |
MP | LiFe2(PO3)5 | data_[Li4Fe8P20O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.7219]
_cell_length_b [12.3689]
_cell_length_c [13.2103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0384]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiFe2(PO3)5]
_chemical_formula_sum '[Li4 Fe8 P20 O60]'
_cell_volume [1249.3367]
_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 0.0361 0.0839 0.2118 1
Fe Fe1 4 0.0491 0.2600 0.7555 1
Fe Fe2 4 0.2450 0.0291 0.8954 1
P P3 4 0.1463 0.4536 0.9416 1
P P4 4 0.1636 0.1883 0.4900 1
P P5 4 0.2347 0.3903 0.1613 1
P P6 4 0.3395 0.1096 0.6890 1
P P7 4 0.4370 0.3667 0.4720 1
O O8 4 0.0373 0.1240 0.0751 1
O O9 4 0.0404 0.2518 0.5424 1
O O10 4 0.0437 0.4079 0.1961 1
O O11 4 0.0501 0.1390 0.8846 1
O O12 4 0.1114 0.1170 0.3972 1
O O13 4 0.1349 0.3835 0.8486 1
O O14 4 0.1905 0.3751 0.0386 1
O O15 4 0.2645 0.0137 0.7400 1
O O16 4 0.2737 0.1019 0.5690 1
O O17 4 0.2985 0.2193 0.7300 1
O O18 4 0.3025 0.2822 0.2041 1
O O19 4 0.3098 0.4677 0.4435 1
O O20 4 0.3195 0.2615 0.4548 1
O O21 4 0.3387 0.4889 0.1882 1
O O22 4 0.4904 0.0222 0.9552 1
] | 0.532 | 0.082 | 0.2135 | 0.0798 |
MP | Sb2(S2O7)3 | data_[Sb4S12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7796]
_cell_length_b [9.8434]
_cell_length_c [12.9521]
_cell_angle_alpha [87.3365]
_cell_angle_beta [82.6095]
_cell_angle_gamma [81.9115]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sb2(S2O7)3]
_chemical_formula_sum '[Sb4 S12 O42]'
_cell_volume [848.2870]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.2565 0.4125 0.7570 1
Sb Sb1 2 0.2672 0.0922 0.2051 1
S S2 2 0.0428 0.7233 0.9558 1
S S3 2 0.0660 0.6877 0.5995 1
S S4 2 0.1630 0.0654 0.7434 1
S S5 2 0.2162 0.4697 0.2856 1
S S6 2 0.3961 0.7997 0.0412 1
S S7 2 0.4172 0.1782 0.5810 1
O O8 2 0.0191 0.1882 0.3437 1
O O9 2 0.0563 0.5835 0.2582 1
O O10 2 0.0568 0.9406 0.2481 1
O O11 2 0.0758 0.1553 0.0960 1
O O12 2 0.0841 0.3500 0.9715 1
O O13 2 0.1227 0.4071 0.3969 1
O O14 2 0.1253 0.7057 0.4910 1
O O15 2 0.1548 0.8186 0.0254 1
O O16 2 0.1907 0.6467 0.8832 1
O O17 2 0.2002 0.1879 0.7957 1
O O18 2 0.2146 0.0968 0.6194 1
O O19 2 0.2163 0.6004 0.6572 1
O O20 2 0.2492 0.3611 0.2109 1
O O21 2 0.2837 0.9411 0.7718 1
O O22 2 0.3322 0.3261 0.6085 1
O O23 2 0.3880 0.5252 0.3112 1
O O24 2 0.3968 0.9291 0.0961 1
O O25 2 0.4295 0.8788 0.3561 1
O O26 2 0.4354 0.6777 0.1050 1
O O27 2 0.4442 0.1644 0.4710 1
O O28 2 0.4921 0.1993 0.0618 1
] | 4.2 | 0.0 | 0.6298 | 0.0 |
MP | Na5Te2H36AuO28 | data_[Na5Te2H36Au1O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9945]
_cell_length_b [9.0162]
_cell_length_c [12.7937]
_cell_angle_alpha [98.1482]
_cell_angle_beta [98.4587]
_cell_angle_gamma [92.7062]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na5Te2H36AuO28]
_chemical_formula_sum '[Na5 Te2 H36 Au1 O28]'
_cell_volume [675.4127]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3287 0.2263 0.6815 1
Na Na1 2 0.3475 0.3302 0.9543 1
Na Na2 1 0.0000 0.0000 0.5000 1
Te Te3 2 0.1835 0.2447 0.1942 1
H H4 2 0.0024 0.6840 0.5203 1
H H5 2 0.0974 0.9333 0.2669 1
H H6 2 0.1129 0.4863 0.7905 1
H H7 2 0.1457 0.7182 0.7011 1
H H8 2 0.1638 0.6427 0.0161 1
H H9 2 0.1653 0.8060 0.3380 1
H H10 2 0.2084 0.2495 0.4332 1
H H11 2 0.2157 0.5419 0.1088 1
H H12 2 0.2678 0.9151 0.6393 1
H H13 2 0.2698 0.5708 0.3104 1
H H14 2 0.2845 0.5036 0.5782 1
H H15 2 0.2973 0.0118 0.8185 1
H H16 2 0.3275 0.6383 0.4357 1
H H17 2 0.3759 0.5278 0.8175 1
H H18 2 0.3992 0.7687 0.8340 1
H H19 2 0.4347 0.6600 0.6170 1
H H20 2 0.4449 0.9410 0.1495 1
H H21 2 0.4900 0.0772 0.3798 1
Au Au22 1 0.0000 0.0000 0.0000 1
O O23 2 0.0267 0.2258 0.0432 1
O O24 2 0.0574 0.8856 0.3273 1
O O25 2 0.1225 0.8026 0.7562 1
O O26 2 0.1314 0.2607 0.4991 1
O O27 2 0.1421 0.4523 0.2126 1
O O28 2 0.1776 0.0211 0.1503 1
O O29 2 0.2637 0.4408 0.7946 1
O O30 2 0.2780 0.5809 0.0491 1
O O31 2 0.2858 0.6107 0.5731 1
O O32 2 0.3387 0.6618 0.3634 1
O O33 2 0.3464 0.2310 0.3303 1
O O34 2 0.3650 0.9696 0.6005 1
O O35 2 0.4028 0.1004 0.8440 1
O O36 2 0.4698 0.2839 0.1346 1
] | 2.484 | 0.012 | 0.5041 | 0.0176 |
MP | KTmO2 | data_[K3Tm3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4237]
_cell_length_b [3.4237]
_cell_length_c [18.7156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KTmO2]
_chemical_formula_sum '[K3 Tm3 O6]'
_cell_volume [189.9877]
_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
Tm Tm1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2277 1
] | 3.971 | 0.0 | 0.616 | 0.0 |
MP | Sr2LiIr | data_[Sr4Li2Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.1360]
_cell_length_b [12.2919]
_cell_length_c [17.1303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr2LiIr]
_chemical_formula_sum '[Sr4 Li2 Ir2]'
_cell_volume [2555.4282]
_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 4 0.0000 0.2935 0.0000 1
Li Li1 2 0.0000 0.0000 0.0000 1
Ir Ir2 2 0.0000 0.5000 0.0000 1
] | 0.0 | 1.641 | 0.0 | 0.5948 |
MP | KV2PO8 | data_[K8V16P8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
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 [4.8296]
_cell_length_b [14.0068]
_cell_length_c [21.5754]
_cell_angle_alpha [71.0861]
_cell_angle_beta [89.7043]
_cell_angle_gamma [89.1077]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KV2PO8]
_chemical_formula_sum '[K8 V16 P8 O64]'
_cell_volume [1380.5425]
_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 2 0.1896 0.1581 0.8728 1
K K1 2 0.1908 0.5303 0.6257 1
K K2 2 0.2511 0.0265 0.6305 1
K K3 2 0.2550 0.6539 0.8715 1
V V4 2 0.1987 0.3191 0.5213 1
V V5 2 0.2030 0.8433 0.9773 1
V V6 2 0.3017 0.3436 0.9817 1
V V7 2 0.3055 0.8269 0.5196 1
V V8 2 0.3180 0.3728 0.2553 1
V V9 2 0.3203 0.1289 0.2420 1
V V10 2 0.3283 0.6272 0.2445 1
V V11 2 0.3288 0.8699 0.2581 1
P P12 2 0.1812 0.1717 0.3791 1
P P13 2 0.1871 0.5533 0.1191 1
P P14 2 0.3030 0.0474 0.1194 1
P P15 2 0.3091 0.6676 0.3824 1
O O16 2 0.0914 0.2455 0.9764 1
O O17 2 0.0949 0.7237 0.5252 1
O O18 2 0.1106 0.0683 0.0594 1
O O19 2 0.1170 0.6293 0.4426 1
O O20 2 0.1180 0.4421 0.9036 1
O O21 2 0.1221 0.8488 0.5974 1
O O22 2 0.1782 0.3812 0.0401 1
O O23 2 0.1829 0.9226 0.4609 1
O O24 2 0.2161 0.2856 0.3408 1
O O25 2 0.2230 0.4842 0.2720 1
O O26 2 0.2247 0.2569 0.2252 1
O O27 2 0.2288 0.1236 0.1562 1
O O28 2 0.2298 0.7547 0.2293 1
O O29 2 0.2314 0.6284 0.1574 1
O O30 2 0.2317 0.9823 0.2732 1
O O31 2 0.2384 0.7804 0.3452 1
O O32 2 0.2470 0.1053 0.3355 1
O O33 2 0.2492 0.4426 0.1620 1
O O34 2 0.2551 0.9374 0.1640 1
O O35 2 0.2590 0.6011 0.3384 1
O O36 2 0.3235 0.4062 0.4582 1
O O37 2 0.3278 0.8677 0.0403 1
O O38 2 0.3333 0.1321 0.7404 1
O O39 2 0.3338 0.3733 0.7571 1
O O40 2 0.3417 0.8717 0.7598 1
O O41 2 0.3440 0.6305 0.7426 1
O O42 2 0.3764 0.1389 0.4388 1
O O43 2 0.3804 0.5789 0.0589 1
O O44 2 0.3840 0.3482 0.5955 1
O O45 2 0.3903 0.9455 0.9027 1
O O46 2 0.4055 0.2108 0.5330 1
O O47 2 0.4096 0.7462 0.9660 1
] | 2.243 | 0.002 | 0.4808 | 0.0042 |
MP | NaSbO6 | data_[Na4Sb4O24]
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 [P4_2/n]
_cell_length_a [8.7029]
_cell_length_b [8.7029]
_cell_length_c [6.8819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [NaSbO6]
_chemical_formula_sum '[Na4 Sb4 O24]'
_cell_volume [521.2364]
_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 0.2500 0.2500 0.2500 1
Sb Sb1 4 0.2500 0.2500 0.7500 1
O O2 8 0.0008 0.2540 0.9088 1
O O3 8 0.0036 0.7118 0.0980 1
O O4 8 0.1508 0.8352 0.4588 1
] | 0.295 | 0.638 | 0.143 | 0.3461 |
MP | Pr2MgS4 | data_[Pr16Mg8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [13.1379]
_cell_length_b [7.8817]
_cell_length_c [13.0528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Pr2MgS4]
_chemical_formula_sum '[Pr16 Mg8 S32]'
_cell_volume [1351.5981]
_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
[
Pr Pr0 4 0.1100 0.8862 0.6835 1
Pr Pr1 4 0.1270 0.3841 0.3263 1
Pr Pr2 4 0.1349 0.6305 0.9945 1
Pr Pr3 4 0.1361 0.1302 0.9934 1
Mg Mg4 4 0.1114 0.3857 0.6938 1
Mg Mg5 4 0.1256 0.8802 0.3199 1
S S6 4 0.0104 0.8826 0.8794 1
S S7 4 0.0256 0.3714 0.8664 1
S S8 4 0.0276 0.3830 0.1288 1
S S9 4 0.0474 0.8733 0.1410 1
S S10 4 0.2097 0.8803 0.4941 1
S S11 4 0.2099 0.3813 0.5254 1
S S12 4 0.2315 0.6341 0.7766 1
S S13 4 0.2330 0.1324 0.7739 1
] | 1.379 | 0.055 | 0.3765 | 0.0585 |
MP | BaNaVS4 | data_[Ba4Na4V4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5350]
_cell_length_b [9.6157]
_cell_length_c [12.2731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2979]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaNaVS4]
_chemical_formula_sum '[Ba4 Na4 V4 S16]'
_cell_volume [727.8927]
_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 0.3776 0.6150 0.1558 1
Na Na1 4 0.2309 0.1156 0.9751 1
V V2 4 0.1202 0.6190 0.8153 1
S S3 4 0.1769 0.0632 0.4222 1
S S4 4 0.2115 0.5697 0.6646 1
S S5 4 0.2180 0.1705 0.7331 1
S S6 4 0.3185 0.7098 0.4080 1
] | 1.5 | 0.0 | 0.3936 | 0.0 |
MP | LiInP2O7 | data_[Li2In2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.9927]
_cell_length_b [8.6129]
_cell_length_c [7.1492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1486]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiInP2O7]
_chemical_formula_sum '[Li2 In2 P4 O14]'
_cell_volume [290.4188]
_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 0.1909 0.8912 0.6683 1
In In1 2 0.2143 0.2484 0.7319 1
P P2 2 0.2107 0.9608 0.0793 1
P P3 2 0.3997 0.5670 0.5311 1
O O4 2 0.0540 0.4318 0.8656 1
O O5 2 0.1423 0.0436 0.8790 1
O O6 2 0.2067 0.7108 0.4959 1
O O7 2 0.2322 0.4142 0.5038 1
O O8 2 0.3773 0.8120 0.0765 1
O O9 2 0.3984 0.0666 0.5907 1
O O10 2 0.4111 0.0834 0.2375 1
] | 3.973 | 0.0 | 0.6161 | 0.0 |
MP | Ga2Ru | data_[Ga16Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [4.7825]
_cell_length_b [8.2845]
_cell_length_c [8.7818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ga2Ru]
_chemical_formula_sum '[Ga16 Ru8]'
_cell_volume [347.9384]
_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 16 0.0000 0.1688 0.0000 1
Ru Ru1 8 0.0000 0.0000 0.5000 1
] | 0.129 | 0.0 | 0.0781 | 0.0 |
MP | VCdNiP2O13 | data_[V8Cd8Ni8P16O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Iba2]
_cell_length_a [15.4761]
_cell_length_b [19.0169]
_cell_length_c [7.1700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [45]
_chemical_formula_structural [VCdNiP2O13]
_chemical_formula_sum '[V8 Cd8 Ni8 P16 O104]'
_cell_volume [2110.1829]
_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 0.2499 0.4922 0.7867 1
Cd Cd1 4 0.0000 0.0000 0.2775 1
Cd Cd2 4 0.0000 0.5000 0.2240 1
Ni Ni3 8 0.1231 0.2525 0.7516 1
P P4 8 0.1213 0.0971 0.9958 1
P P5 8 0.1216 0.4030 0.5063 1
O O6 8 0.0092 0.2524 0.7538 1
O O7 8 0.0266 0.0727 0.0351 1
O O8 8 0.0272 0.4281 0.4670 1
O O9 8 0.1189 0.3149 0.9329 1
O O10 8 0.1289 0.3247 0.5342 1
O O11 8 0.1295 0.1746 0.9590 1
O O12 8 0.1453 0.1872 0.5755 1
O O13 8 0.1474 0.4465 0.6875 1
O O14 8 0.1480 0.0500 0.8202 1
O O15 8 0.1788 0.0751 0.1660 1
O O16 8 0.1801 0.4283 0.3405 1
O O17 8 0.2384 0.2399 0.7229 1
O O18 8 0.2480 0.4599 0.9989 1
] | 0.202 | 0.358 | 0.109 | 0.2361 |
MP | LiFePO4 | data_[Li4Fe4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.0883]
_cell_length_b [8.5358]
_cell_length_c [4.7360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li4 Fe4 P4 O16]'
_cell_volume [326.9772]
_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 0.1105 0.0041 0.0616 1
Fe Fe1 4 0.0645 0.6562 0.9597 1
P P2 4 0.2415 0.8319 0.5503 1
O O3 4 0.0917 0.4240 0.1125 1
O O4 4 0.0966 0.9187 0.6914 1
O O5 4 0.2109 0.8128 0.2277 1
O O6 4 0.2416 0.1688 0.1885 1
] | 3.547 | 0.083 | 0.5884 | 0.0805 |
MP | K2GaSb2 | data_[K16Ga8Sb16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.2952]
_cell_length_b [10.5501]
_cell_length_c [9.2702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2GaSb2]
_chemical_formula_sum '[K16 Ga8 Sb16]'
_cell_volume [1495.9014]
_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 0.0148 0.5267 0.2703 1
K K1 8 0.2342 0.0294 0.9113 1
Ga Ga2 4 0.0949 0.7500 0.9160 1
Ga Ga3 4 0.1789 0.2500 0.2238 1
Sb Sb4 4 0.0689 0.2500 0.0022 1
Sb Sb5 4 0.1283 0.2500 0.4948 1
Sb Sb6 4 0.1522 0.7500 0.6511 1
Sb Sb7 4 0.2030 0.7500 0.1346 1
] | 1.215 | 0.0 | 0.3515 | 0.0 |
MP | Li6(CoO2)5 | data_[Li6Co5O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4556]
_cell_length_b [6.2683]
_cell_length_c [8.2454]
_cell_angle_alpha [79.7592]
_cell_angle_beta [77.4191]
_cell_angle_gamma [67.3698]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6(CoO2)5]
_chemical_formula_sum '[Li6 Co5 O10]'
_cell_volume [252.6267]
_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 0.4568 0.0838 0.8716 1
Li Li1 1 0.4590 0.6632 0.0526 1
Li Li2 1 0.4634 0.2360 0.2380 1
Li Li3 1 0.5330 0.5748 0.3666 1
Li Li4 1 0.5373 0.1339 0.5499 1
Li Li5 1 0.5426 0.7097 0.7244 1
Co Co6 1 0.0033 0.1064 0.2088 1
Co Co7 1 0.0040 0.5050 0.0025 1
Co Co8 1 0.9955 0.2966 0.5955 1
Co Co9 1 0.9990 0.6986 0.3903 1
Co Co10 1 0.9994 0.8957 0.8014 1
O O11 1 0.2460 0.8115 0.2495 1
O O12 1 0.2530 0.0294 0.7125 1
O O13 1 0.2548 0.6404 0.8986 1
O O14 1 0.2565 0.2169 0.0755 1
O O15 1 0.2617 0.4154 0.4386 1
O O16 1 0.7437 0.5935 0.5164 1
O O17 1 0.7449 0.7516 0.8927 1
O O18 1 0.7450 0.3977 0.1585 1
O O19 1 0.7464 0.1444 0.7116 1
O O20 1 0.7546 0.9954 0.3447 1
] | 0.125 | 0.129 | 0.0763 | 0.1127 |
MP | KEr2Cu3Se5 | data_[K4Er8Cu12Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1111]
_cell_length_b [14.4133]
_cell_length_c [17.0204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KEr2Cu3Se5]
_chemical_formula_sum '[K4 Er8 Cu12 Se20]'
_cell_volume [1008.5448]
_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 0.0622 0.7500 1
Er Er1 8 0.0000 0.1922 0.0931 1
Cu Cu2 8 0.0000 0.4163 0.0299 1
Cu Cu3 4 0.0000 0.3404 0.7500 1
Se Se4 8 0.0000 0.1660 0.5705 1
Se Se5 8 0.0000 0.4401 0.6184 1
Se Se6 4 0.0000 0.2491 0.2500 1
] | 1.141 | 0.004 | 0.3394 | 0.0073 |
MP | K2DyAgCl6 | data_[K8Dy4Ag4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Dy 1.2200 1.7500 1.1310
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.7228]
_cell_length_b [10.7228]
_cell_length_c [10.7228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2DyAgCl6]
_chemical_formula_sum '[K8 Dy4 Ag4 Cl24]'
_cell_volume [1232.9025]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Dy Dy1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2452 1
] | 3.634 | 0.037 | 0.5943 | 0.0429 |
MP | V3O7F | data_[V12O28F4]
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 [Pnma]
_cell_length_a [15.0664]
_cell_length_b [9.9627]
_cell_length_c [3.6140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [V3O7F]
_chemical_formula_sum '[V12 O28 F4]'
_cell_volume [542.4610]
_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 8 0.1648 0.0576 0.4954 1
V V1 4 0.0479 0.7500 0.4460 1
O O2 8 0.0643 0.1241 0.5013 1
O O3 8 0.1227 0.6149 0.4902 1
O O4 8 0.1996 0.0486 0.9952 1
O O5 4 0.0275 0.7500 0.9878 1
F F6 4 0.2173 0.2500 0.4947 1
] | 1.387 | 0.052 | 0.3777 | 0.056 |
MP | Cs2MnS2 | data_[Cs8Mn4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.4593]
_cell_length_b [13.9164]
_cell_length_c [6.5293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Cs2MnS2]
_chemical_formula_sum '[Cs8 Mn4 S8]'
_cell_volume [677.7798]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1606 0.3513 0.5000 1
Mn Mn1 4 0.0000 0.0000 0.2500 1
S S2 8 0.1736 0.0934 0.5000 1
] | 1.192 | 0.0 | 0.3478 | 0.0 |
MP | Gd2GaSbO7 | data_[Gd8Ga4Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2763]
_cell_length_b [7.3961]
_cell_length_c [10.3705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Gd2GaSbO7]
_chemical_formula_sum '[Gd8 Ga4 Sb4 O28]'
_cell_volume [558.1038]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.0000 0.0000 1
Gd Gd1 4 0.2500 0.2500 0.2500 1
Ga Ga2 4 0.2500 0.2500 0.7500 1
Sb Sb3 4 0.0000 0.0000 0.5000 1
O O4 16 0.2046 0.0408 0.6247 1
O O5 4 0.0000 0.2500 0.1264 1
O O6 4 0.0000 0.2500 0.4184 1
O O7 4 0.0000 0.2500 0.8321 1
] | 2.377 | 0.0 | 0.494 | 0.0 |
MP | NaNO3 | data_[Na4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1847]
_cell_length_b [6.4904]
_cell_length_c [8.9322]
_cell_angle_alpha [102.8580]
_cell_angle_beta [90.7000]
_cell_angle_gamma [112.6385]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaNO3]
_chemical_formula_sum '[Na4 N4 O12]'
_cell_volume [268.8557]
_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 1 0.0019 0.9938 0.9981 1
Na Na1 1 0.2479 0.4913 0.7443 1
Na Na2 1 0.4993 0.9910 0.4979 1
Na Na3 1 0.7179 0.4824 0.2515 1
N N4 1 0.1220 0.2482 0.3756 1
N N5 1 0.3174 0.7611 0.1239 1
N N6 1 0.6297 0.2517 0.8769 1
N N7 1 0.8790 0.7468 0.6256 1
O O8 1 0.1025 0.7670 0.1879 1
O O9 1 0.1248 0.7491 0.6255 1
O O10 1 0.2356 0.2527 0.2511 1
O O11 1 0.2521 0.2420 0.4949 1
O O12 1 0.3326 0.7723 0.9836 1
O O13 1 0.3864 0.2544 0.8782 1
O O14 1 0.5169 0.7523 0.2001 1
O O15 1 0.7453 0.2453 0.7525 1
O O16 1 0.7535 0.7464 0.5029 1
O O17 1 0.7581 0.2561 0.0000 1
O O18 1 0.7582 0.7447 0.7481 1
O O19 1 0.8797 0.2514 0.3815 1
] | 2.774 | 0.013 | 0.5298 | 0.0188 |
MP | AgAsS16N16(O4F3)2 | data_[Ag2As2S32N32O16F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.8028]
_cell_length_b [12.3998]
_cell_length_c [12.9853]
_cell_angle_alpha [66.5602]
_cell_angle_beta [83.2998]
_cell_angle_gamma [88.6088]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgAsS16N16(O4F3)2]
_chemical_formula_sum '[Ag2 As2 S32 N32 O16 F12]'
_cell_volume [1731.1743]
_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
[
Ag Ag0 2 0.1758 0.6265 0.3703 1
As As1 2 0.1948 0.6291 0.8786 1
S S2 2 0.0477 0.3129 0.8525 1
S S3 2 0.1051 0.3880 0.2772 1
S S4 2 0.1203 0.3454 0.6226 1
S S5 2 0.1227 0.8545 0.4892 1
S S6 2 0.1701 0.9769 0.8898 1
S S7 2 0.1945 0.9181 0.1225 1
S S8 2 0.2109 0.1988 0.2076 1
S S9 2 0.2366 0.0272 0.5594 1
S S10 2 0.3020 0.2896 0.8538 1
S S11 2 0.3263 0.4687 0.6118 1
S S12 2 0.3402 0.4142 0.3001 1
S S13 2 0.3589 0.8286 0.4230 1
S S14 2 0.3730 0.7570 0.1216 1
S S15 2 0.4160 0.3627 0.1082 1
S S16 2 0.4247 0.9481 0.8866 1
S S17 2 0.4299 0.8583 0.6126 1
N N18 2 0.0335 0.3644 0.7219 1
N N19 2 0.1249 0.9227 0.0195 1
N N20 2 0.1264 0.2738 0.2559 1
N N21 2 0.1482 0.9601 0.5203 1
N N22 2 0.1677 0.2746 0.8912 1
N N23 2 0.2049 0.4627 0.5702 1
N N24 2 0.2107 0.4644 0.2788 1
N N25 2 0.2249 0.7804 0.4618 1
N N26 2 0.2494 0.7857 0.1657 1
N N27 2 0.3013 0.9900 0.8512 1
N N28 2 0.3319 0.2552 0.1426 1
N N29 2 0.3494 0.3806 0.7313 1
N N30 2 0.3533 0.9670 0.5991 1
N N31 2 0.4031 0.4471 0.1725 1
N N32 2 0.4125 0.7831 0.5426 1
N N33 2 0.4349 0.8429 0.0061 1
O O34 2 0.0489 0.3563 0.5359 1
O O35 2 0.1099 0.9150 0.2130 1
O O36 2 0.1853 0.2401 0.6693 1
O O37 2 0.2843 0.0077 0.0814 1
O O38 2 0.3355 0.2883 0.3640 1
O O39 2 0.3640 0.9556 0.3677 1
O O40 2 0.3918 0.4889 0.3438 1
O O41 2 0.4104 0.7604 0.3631 1
F F42 2 0.0524 0.6502 0.9243 1
F F43 2 0.1476 0.5522 0.8005 1
F F44 2 0.1921 0.7631 0.7570 1
F F45 2 0.1983 0.4950 0.9988 1
F F46 2 0.2445 0.7083 0.9535 1
F F47 2 0.3384 0.6086 0.8329 1
] | 1.845 | 0.482 | 0.4375 | 0.2887 |
MP | CaMgB2O5 | data_[Ca8Mg8B16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.4038]
_cell_length_b [11.2188]
_cell_length_c [5.5711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7365]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaMgB2O5]
_chemical_formula_sum '[Ca8 Mg8 B16 O40]'
_cell_volume [759.0510]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0890 0.1277 0.1516 1
Ca Ca1 4 0.4079 0.6194 0.3705 1
Mg Mg2 4 0.2378 0.6273 0.7481 1
Mg Mg3 4 0.2635 0.1270 0.7553 1
B B4 4 0.0114 0.6194 0.8527 1
B B5 4 0.1744 0.6254 0.2017 1
B B6 4 0.3264 0.1176 0.2919 1
B B7 4 0.4906 0.1241 0.6285 1
O O8 4 0.0585 0.6296 0.1079 1
O O9 4 0.0703 0.5809 0.6863 1
O O10 4 0.0951 0.1579 0.7165 1
O O11 4 0.2184 0.6980 0.3941 1
O O12 4 0.2405 0.5509 0.0991 1
O O13 4 0.2676 0.1958 0.4050 1
O O14 4 0.2740 0.0456 0.1040 1
O O15 4 0.4049 0.6688 0.8124 1
O O16 4 0.4328 0.0928 0.8033 1
O O17 4 0.4424 0.1118 0.3736 1
] | 5.444 | 0.002 | 0.6945 | 0.0042 |
MP | Cu2H3ClO3 | data_[Cu16H24Cl8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
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 [9.2004]
_cell_length_b [9.2142]
_cell_length_c [9.2997]
_cell_angle_alpha [96.3492]
_cell_angle_beta [97.1148]
_cell_angle_gamma [96.7650]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu2H3ClO3]
_chemical_formula_sum '[Cu16 H24 Cl8 O24]'
_cell_volume [770.5634]
_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
[
Cu Cu0 2 0.0018 0.2525 0.7494 1
Cu Cu1 2 0.2462 0.2623 0.4943 1
Cu Cu2 2 0.2474 0.0006 0.7377 1
Cu Cu3 2 0.2501 0.7608 0.0014 1
Cu Cu4 2 0.2519 0.5026 0.2422 1
Cu Cu5 2 0.4930 0.7483 0.7460 1
Cu Cu6 1 0.0000 0.0000 0.5000 1
Cu Cu7 1 0.0000 0.5000 0.0000 1
Cu Cu8 1 0.5000 0.0000 0.0000 1
Cu Cu9 1 0.5000 0.5000 0.5000 1
H H10 2 0.0181 0.2014 0.0129 1
H H11 2 0.0215 0.6971 0.5135 1
H H12 2 0.0299 0.5270 0.7380 1
H H13 2 0.0330 0.0250 0.2393 1
H H14 2 0.2288 0.0367 0.0124 1
H H15 2 0.2311 0.5394 0.5181 1
H H16 2 0.2658 0.9819 0.4653 1
H H17 2 0.2696 0.4787 0.9707 1
H H18 2 0.4739 0.2696 0.9807 1
H H19 2 0.4743 0.7660 0.4733 1
H H20 2 0.4769 0.4783 0.7892 1
H H21 2 0.4840 0.9822 0.2998 1
Cl Cl22 2 0.1830 0.1814 0.1844 1
Cl Cl23 2 0.1842 0.6831 0.6847 1
Cl Cl24 2 0.3173 0.3122 0.8239 1
Cl Cl25 2 0.3183 0.8144 0.3238 1
O O26 2 0.0379 0.0428 0.7174 1
O O27 2 0.0403 0.5405 0.2183 1
O O28 2 0.0539 0.2685 0.5559 1
O O29 2 0.0541 0.7618 0.0573 1
O O30 2 0.2215 0.0510 0.5321 1
O O31 2 0.2229 0.5474 0.0356 1
O O32 2 0.2749 0.9661 0.9485 1
O O33 2 0.2767 0.4711 0.4520 1
O O34 2 0.4492 0.9522 0.7482 1
O O35 2 0.4526 0.4510 0.2491 1
O O36 2 0.4569 0.7784 0.9545 1
O O37 2 0.4570 0.2789 0.4574 1
] | 0.263 | 0.037 | 0.1319 | 0.0429 |
MP | CaTlCl5O7 | data_[Ca4Tl4Cl20O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0321]
_cell_length_b [10.4668]
_cell_length_c [9.5684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2928]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTlCl5O7]
_chemical_formula_sum '[Ca4 Tl4 Cl20 O28]'
_cell_volume [1489.7333]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2377 0.5000 0.6180 1
Tl Tl1 4 0.0000 0.1857 0.0000 1
Cl Cl2 8 0.1256 0.1751 0.5918 1
Cl Cl3 8 0.1661 0.3604 0.1296 1
Cl Cl4 4 0.1401 0.0000 0.1305 1
O O5 8 0.0361 0.4302 0.3681 1
O O6 8 0.1623 0.3200 0.6123 1
O O7 4 0.0408 0.5000 0.7070 1
O O8 4 0.1735 0.0000 0.5560 1
O O9 4 0.1996 0.5000 0.2217 1
] | 0.082 | 0.972 | 0.0553 | 0.4468 |
MP | Tb2Te4O11 | data_[Tb8Te16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5272]
_cell_length_b [5.1909]
_cell_length_c [16.3841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tb2Te4O11]
_chemical_formula_sum '[Tb8 Te16 O44]'
_cell_volume [1028.5663]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.1190 0.7500 0.0372 1
Te Te1 8 0.1210 0.2786 0.1982 1
Te Te2 8 0.1291 0.2827 0.8750 1
O O3 8 0.0241 0.4209 0.0967 1
O O4 8 0.0696 0.1088 0.9550 1
O O5 8 0.1486 0.0562 0.6674 1
O O6 8 0.2080 0.4554 0.4476 1
O O7 8 0.2470 0.4363 0.1272 1
O O8 4 0.0000 0.1459 0.2500 1
] | 3.25 | 0.0 | 0.5673 | 0.0 |
MP | TbSI | data_[Tb1S1I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.5550]
_cell_length_b [4.5550]
_cell_length_c [5.1160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [TbSI]
_chemical_formula_sum '[Tb1 S1 I1]'
_cell_volume [91.9267]
_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
[
Tb Tb0 1 0.0000 0.0000 0.0000 1
S S1 1 0.3333 0.6667 0.0000 1
I I2 1 0.6667 0.3333 0.5000 1
] | 1.119 | 0.298 | 0.3357 | 0.2078 |
MP | Ba2ZnN2 | data_[Ba4Zn2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2211]
_cell_length_b [4.2211]
_cell_length_c [13.0550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba2ZnN2]
_chemical_formula_sum '[Ba4 Zn2 N4]'
_cell_volume [232.6046]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.3446 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
N N2 4 0.0000 0.0000 0.1415 1
] | 0.477 | 0.0 | 0.1988 | 0.0 |
MP | MnNb4O12 | data_[Mn1Nb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1723]
_cell_length_b [5.6413]
_cell_length_c [7.7367]
_cell_angle_alpha [83.9630]
_cell_angle_beta [89.1141]
_cell_angle_gamma [89.5858]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnNb4O12]
_chemical_formula_sum '[Mn1 Nb4 O12]'
_cell_volume [224.4642]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0031 0.3908 0.7067 1
Nb Nb1 1 0.0110 0.9939 0.5012 1
Nb Nb2 1 0.4770 0.5055 0.9989 1
Nb Nb3 1 0.5098 0.5299 0.4881 1
Nb Nb4 1 0.9801 0.9977 0.0226 1
O O5 1 0.1040 0.0744 0.7654 1
O O6 1 0.1896 0.3452 0.4877 1
O O7 1 0.2003 0.7363 0.0606 1
O O8 1 0.3050 0.2331 0.0744 1
O O9 1 0.3264 0.5278 0.7627 1
O O10 1 0.3331 0.8513 0.4660 1
O O11 1 0.5973 0.5192 0.2616 1
O O12 1 0.6948 0.8345 0.9669 1
O O13 1 0.7278 0.2506 0.5853 1
O O14 1 0.8179 0.3602 0.9225 1
O O15 1 0.8365 0.6951 0.5944 1
O O16 1 0.8864 0.0361 0.2757 1
] | 1.668 | 0.058 | 0.4158 | 0.061 |
MP | AlH15N5Cl3 | data_[Al4H60N20Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6523]
_cell_length_b [10.6988]
_cell_length_c [6.7863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlH15N5Cl3]
_chemical_formula_sum '[Al4 H60 N20 Cl12]'
_cell_volume [991.2318]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1013 0.7500 0.8228 1
H H1 8 0.0340 0.5231 0.7824 1
H H2 8 0.0418 0.1728 0.3948 1
H H3 8 0.1132 0.5240 0.9646 1
H H4 8 0.1520 0.5210 0.7350 1
H H5 8 0.1955 0.6722 0.1315 1
H H6 8 0.2072 0.6729 0.5269 1
H H7 4 0.0325 0.7500 0.4567 1
H H8 4 0.2163 0.2500 0.1674 1
H H9 4 0.2270 0.2500 0.4915 1
N N10 8 0.1002 0.5598 0.8259 1
N N11 4 0.0037 0.7500 0.5961 1
N N12 4 0.2026 0.7500 0.0425 1
N N13 4 0.2128 0.7500 0.6179 1
Cl Cl14 8 0.1479 0.0009 0.3345 1
Cl Cl15 4 0.0266 0.2500 0.9535 1
] | 4.941 | 0.0 | 0.6702 | 0.0 |
MP | Rb4Ge(PSe3)4 | data_[Rb16Ge4P16Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [14.6012]
_cell_length_b [7.5479]
_cell_length_c [24.7814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Rb4Ge(PSe3)4]
_chemical_formula_sum '[Rb16 Ge4 P16 Se48]'
_cell_volume [2731.1372]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0299 0.2897 0.0615 1
Rb Rb1 4 0.1237 0.1926 0.6618 1
Rb Rb2 4 0.1656 0.8051 0.9357 1
Rb Rb3 4 0.1761 0.8122 0.2869 1
Ge Ge4 4 0.0801 0.3430 0.3677 1
P P5 4 0.0487 0.7510 0.7559 1
P P6 4 0.0951 0.3025 0.2205 1
P P7 4 0.1079 0.1461 0.4998 1
P P8 4 0.2106 0.3710 0.4838 1
Se Se9 4 0.0124 0.7621 0.0425 1
Se Se10 4 0.0546 0.5403 0.8243 1
Se Se11 4 0.0593 0.0104 0.7932 1
Se Se12 4 0.0669 0.0591 0.4124 1
Se Se13 4 0.0949 0.5557 0.1807 1
Se Se14 4 0.1149 0.5641 0.4344 1
Se Se15 4 0.1325 0.0722 0.1735 1
Se Se16 4 0.1475 0.6842 0.6950 1
Se Se17 4 0.1799 0.2851 0.9312 1
Se Se18 4 0.1822 0.9282 0.5359 1
Se Se19 4 0.1915 0.3046 0.2971 1
Se Se20 4 0.2448 0.4877 0.5601 1
] | 1.369 | 0.0 | 0.375 | 0.0 |
MP | Rb5Mo3O3F14 | data_[Rb30Mo18O18F84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [20.8091]
_cell_length_b [20.8091]
_cell_length_c [8.3148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb5Mo3O3F14]
_chemical_formula_sum '[Rb30 Mo18 O18 F84]'
_cell_volume [3118.0827]
_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 6 0.0000 0.3250 0.0000 1
Rb Rb1 6 0.0000 0.3430 0.5000 1
Rb Rb2 6 0.0922 0.9078 0.7637 1
Rb Rb3 6 0.1478 0.5739 0.7501 1
Rb Rb4 6 0.2581 0.5161 0.2950 1
Mo Mo5 6 0.0735 0.5368 0.2896 1
Mo Mo6 6 0.1384 0.2767 0.2487 1
Mo Mo7 6 0.2043 0.4085 0.8078 1
O O8 6 0.1176 0.2351 0.4345 1
O O9 6 0.1348 0.5674 0.1320 1
O O10 6 0.2351 0.4702 0.6499 1
F F11 12 0.0000 0.4341 0.7807 1
F F12 12 0.0412 0.2146 0.1416 1
F F13 12 0.1013 0.3376 0.7314 1
F F14 12 0.1091 0.3531 0.2834 1
F F15 12 0.1222 0.4957 0.4292 1
F F16 12 0.1622 0.4583 0.9398 1
F F17 6 0.1647 0.3294 0.0072 1
F F18 3 0.0000 0.5000 0.5000 1
F F19 2 0.3333 0.6667 0.3754 1
F F20 1 0.0000 0.0000 0.5000 1
] | 1.177 | 0.0 | 0.3453 | 0.0 |
Subsets and Splits
No saved queries yet
Save your SQL queries to embed, download, and access them later. Queries will appear here once saved.