Database
stringclasses 1
value | Reduced Formula
stringlengths 1
22
| CIF
stringlengths 841
6.86k
| Bandgap (eV)
stringlengths 3
5
| norm_Bandgap
stringlengths 3
22
|
|---|---|---|---|---|
MP | Ba2Sr3CaMg2(SiO4)4 | data_[Ba2Sr3Ca1Mg2Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.5455]
_cell_length_b [5.5455]
_cell_length_c [14.0836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ba2Sr3CaMg2(SiO4)4]
_chemical_formula_sum '[Ba2 Sr3 Ca1 Mg2 Si4 O16]'
_cell_volume [375.0832]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.6667 0.3333 0.2512 1
Ba Ba1 1 0.6667 0.3333 0.7493 1
Sr Sr2 1 0.0000 0.0000 0.9188 1
Sr Sr3 1 0.3333 0.6667 0.0815 1
Sr Sr4 1 0.3333 0.6667 0.5803 1
Ca Ca5 1 0.0000 0.0000 0.4159 1
Mg Mg6 1 0.6667 0.3333 0.0006 1
Mg Mg7 1 0.6667 0.3333 0.4992 1
Si Si8 1 0.0000 0.0000 0.1377 1
Si Si9 1 0.0000 0.0000 0.6335 1
Si Si10 1 0.3333 0.6667 0.3646 1
Si Si11 1 0.3333 0.6667 0.8650 1
O O12 3 0.0164 0.5082 0.9118 1
O O13 3 0.0164 0.5082 0.4114 1
O O14 3 0.3160 0.1580 0.0901 1
O O15 3 0.3165 0.1582 0.5868 1
O O16 1 0.0000 0.0000 0.2536 1
O O17 1 0.0000 0.0000 0.7484 1
O O18 1 0.3333 0.6667 0.2501 1
O O19 1 0.3333 0.6667 0.7502 1
] | 4.747 | 0.5236624379481523 |
MP | Sr4Ta2O9 | data_[Sr8Ta4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9494]
_cell_length_b [5.9544]
_cell_length_c [15.8413]
_cell_angle_alpha [89.9458]
_cell_angle_beta [89.9653]
_cell_angle_gamma [60.0408]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr4Ta2O9]
_chemical_formula_sum '[Sr8 Ta4 O18]'
_cell_volume [486.2003]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0008 0.9979 0.7444 1
Sr Sr1 2 0.3326 0.3364 0.8680 1
Sr Sr2 2 0.3337 0.3309 0.6439 1
Sr Sr3 1 0.0000 0.0000 0.0000 1
Sr Sr4 1 0.0000 0.0000 0.5000 1
Ta Ta5 2 0.3327 0.3351 0.3403 1
Ta Ta6 2 0.3352 0.3305 0.1501 1
O O7 2 0.0423 0.5552 0.2461 1
O O8 2 0.0786 0.2734 0.0990 1
O O9 2 0.0809 0.2696 0.3931 1
O O10 2 0.2672 0.6529 0.3926 1
O O11 2 0.2832 0.6354 0.0943 1
O O12 2 0.3487 0.9161 0.6072 1
O O13 2 0.3549 0.9269 0.9023 1
O O14 2 0.4051 0.0408 0.2471 1
O O15 2 0.4460 0.5945 0.7543 1
] | 4.194 | 0.46265857694429124 |
MP | Ba8P5Br | data_[Ba16P10Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.9426]
_cell_length_b [9.9426]
_cell_length_c [9.8953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Ba8P5Br]
_chemical_formula_sum '[Ba16 P10 Br2]'
_cell_volume [978.2085]
_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 8 0.0624 0.6937 0.4290 1
Ba Ba1 8 0.0735 0.8278 0.8135 1
P P2 8 0.1290 0.7554 0.1231 1
P P3 2 0.0000 0.0000 0.5000 1
Br Br4 2 0.0000 0.5000 0.7500 1
] | 1.309 | 0.1444015444015444 |
MP | CaCd3O4 | data_[Ca1Cd3O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3962]
_cell_length_b [3.3962]
_cell_length_c [9.5453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaCd3O4]
_chemical_formula_sum '[Ca1 Cd3 O4]'
_cell_volume [110.0989]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.5000 0.5000 0.2530 1
Cd Cd2 1 0.0000 0.0000 0.5000 1
O O3 2 0.0000 0.0000 0.2505 1
O O4 1 0.5000 0.5000 0.0000 1
O O5 1 0.5000 0.5000 0.5000 1
] | 0.046 | 0.0050744622173193605 |
MP | InH12C4Se2Cl3 | data_[In8H96C32Se16Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.6651]
_cell_length_b [11.7609]
_cell_length_c [18.3036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [InH12C4Se2Cl3]
_chemical_formula_sum '[In8 H96 C32 Se16 Cl24]'
_cell_volume [2511.1064]
_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
[
In In0 8 0.0780 0.0719 0.4168 1
H H1 8 0.0165 0.1124 0.7215 1
H H2 8 0.0223 0.5831 0.4555 1
H H3 8 0.0263 0.1022 0.2314 1
H H4 8 0.0814 0.6712 0.7117 1
H H5 8 0.0904 0.0024 0.8864 1
H H6 8 0.0914 0.7140 0.8054 1
H H7 8 0.1205 0.6617 0.5777 1
H H8 8 0.1318 0.0579 0.1640 1
H H9 8 0.1322 0.6448 0.3992 1
H H10 8 0.1647 0.1701 0.2271 1
H H11 8 0.2335 0.1372 0.6069 1
H H12 8 0.2374 0.7268 0.5291 1
C C13 8 0.0702 0.6440 0.7683 1
C C14 8 0.1019 0.5669 0.4258 1
C C15 8 0.1171 0.0905 0.2191 1
Se Se16 8 0.1802 0.5212 0.7883 1
C C17 8 0.2097 0.6523 0.5602 1
Se Se18 8 0.2183 0.5168 0.4970 1
Cl Cl19 8 0.0123 0.6362 0.9598 1
Cl Cl20 8 0.1077 0.5900 0.1470 1
Cl Cl21 8 0.1564 0.2365 0.8862 1
] | 2.941 | 0.324434638720353 |
MP | Cr(PO4)2 | data_[Cr4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.1026]
_cell_length_b [4.9456]
_cell_length_c [13.3462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cr(PO4)2]
_chemical_formula_sum '[Cr4 P8 O32]'
_cell_volume [579.8203]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.0000 0.0000 1
P P1 8 0.1328 0.4684 0.8875 1
O O2 8 0.0458 0.2021 0.8897 1
O O3 8 0.0854 0.4252 0.2671 1
O O4 8 0.0913 0.3197 0.4576 1
O O5 8 0.1986 0.0845 0.0965 1
] | 0.205 | 0.022614451185879757 |
MP | ScF3 | data_[Sc6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.7474]
_cell_length_b [5.7474]
_cell_length_c [14.0507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [ScF3]
_chemical_formula_sum '[Sc6 F18]'
_cell_volume [401.9496]
_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
[
Sc Sc0 6 0.0000 0.0000 0.0000 1
F F1 18 0.0000 0.4765 0.7500 1
] | 6.106 | 0.6735797021511307 |
MP | CaV2P3HO12 | data_[Ca4V8P12H4O48]
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
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 [6.4797]
_cell_length_b [20.3113]
_cell_length_c [9.0875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.0824]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaV2P3HO12]
_chemical_formula_sum '[Ca4 V8 P12 H4 O48]'
_cell_volume [859.1375]
_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 0.2053 0.5791 0.5594 1
V V1 4 0.3275 0.5970 0.2324 1
V V2 4 0.3490 0.2107 0.9139 1
P P3 4 0.1423 0.7480 0.5808 1
P P4 4 0.1636 0.0505 0.7815 1
P P5 4 0.2988 0.1219 0.3829 1
H H6 4 0.3410 0.5563 0.9070 1
O O7 4 0.0102 0.6059 0.2238 1
O O8 4 0.0123 0.2029 0.8844 1
O O9 4 0.0402 0.0218 0.8643 1
O O10 4 0.0753 0.2113 0.6142 1
O O11 4 0.0836 0.5797 0.9313 1
O O12 4 0.3213 0.1001 0.2307 1
O O13 4 0.3239 0.7010 0.5728 1
O O14 4 0.3439 0.0012 0.7782 1
O O15 4 0.3496 0.7001 0.2611 1
O O16 4 0.3916 0.1913 0.4585 1
O O17 4 0.3925 0.1059 0.9367 1
O O18 4 0.4981 0.0726 0.5758 1
] | 1.519 | 0.16756756756756758 |
MP | Hg3TeO6 | data_[Hg48Te16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
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 [13.7520]
_cell_length_b [13.7520]
_cell_length_c [13.7520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Hg3TeO6]
_chemical_formula_sum '[Hg48 Te16 O96]'
_cell_volume [2600.7212]
_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
[
Hg Hg0 48 0.0313 0.8750 0.7187 1
Te Te1 16 0.0000 0.0000 0.0000 1
O O2 96 0.0019 0.0069 0.6437 1
] | 0.659 | 0.07269718698290127 |
MP | CuH4C3ClO2 | data_[Cu8H32C24Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.3603]
_cell_length_b [20.7331]
_cell_length_c [8.8004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CuH4C3ClO2]
_chemical_formula_sum '[Cu8 H32 C24 Cl8 O16]'
_cell_volume [1160.4974]
_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 8 0.1284 0.1784 0.1549 1
H H1 8 0.0915 0.5741 0.3770 1
H H2 8 0.1085 0.0077 0.6034 1
H H3 8 0.1571 0.1494 0.8755 1
H H4 8 0.1913 0.6422 0.4943 1
C C5 8 0.0575 0.6143 0.4531 1
C C6 8 0.1355 0.1178 0.9732 1
C C7 8 0.1989 0.5680 0.9895 1
Cl Cl8 8 0.0476 0.7240 0.1527 1
O O9 8 0.0531 0.5644 0.8954 1
O O10 8 0.2211 0.5282 0.1065 1
] | 2.611 | 0.28803088803088805 |
MP | MgMnO3 | data_[Mg4Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.2276]
_cell_length_b [7.3044]
_cell_length_c [5.0081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgMnO3]
_chemical_formula_sum '[Mg4 Mn4 O12]'
_cell_volume [191.2315]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0649 0.2500 0.9825 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1930 0.5664 0.1871 1
O O3 4 0.0568 0.7500 0.6268 1
] | 0.627 | 0.06916712630998345 |
MP | Li9FeCo12(PO4)12 | data_[Li9Fe1Co12P12O48]
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
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3914]
_cell_length_b [11.1389]
_cell_length_c [15.2290]
_cell_angle_alpha [70.2447]
_cell_angle_beta [85.8833]
_cell_angle_gamma [86.7815]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li9FeCo12(PO4)12]
_chemical_formula_sum '[Li9 Fe1 Co12 P12 O48]'
_cell_volume [1017.1655]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0024 0.8433 0.3835 1
Li Li1 2 0.0446 0.6114 0.6419 1
Li Li2 2 0.4921 0.3436 0.3985 1
Li Li3 2 0.5000 0.1599 0.6430 1
Li Li4 1 0.0000 0.0000 0.0000 1
Fe Fe5 1 0.5000 0.5000 0.0000 1
Co Co6 2 0.0126 0.8210 0.8045 1
Co Co7 2 0.1777 0.7608 0.2369 1
Co Co8 2 0.2559 0.5740 0.3997 1
Co Co9 2 0.2848 0.5800 0.8063 1
Co Co10 2 0.3056 0.0319 0.5062 1
Co Co11 2 0.4924 0.1386 0.2648 1
P P12 2 0.1121 0.8699 0.5840 1
P P13 2 0.2226 0.0545 0.8167 1
P P14 2 0.2299 0.4696 0.2098 1
P P15 2 0.2660 0.4495 0.5498 1
P P16 2 0.3817 0.2769 0.0479 1
P P17 2 0.4449 0.2024 0.9101 1
O O18 2 0.0092 0.9172 0.6619 1
O O19 2 0.0313 0.3826 0.2343 1
O O20 2 0.0503 0.4747 0.5945 1
O O21 2 0.0613 0.1441 0.4806 1
O O22 2 0.0721 0.9476 0.8688 1
O O23 2 0.1121 0.1660 0.7426 1
O O24 2 0.1749 0.5777 0.2509 1
O O25 2 0.2329 0.2661 0.9711 1
O O26 2 0.2446 0.7457 0.6081 1
O O27 2 0.2506 0.7520 0.3627 1
O O28 2 0.2551 0.4193 0.7985 1
O O29 2 0.2702 0.1008 0.9052 1
O O30 2 0.2724 0.5403 0.9274 1
O O31 2 0.2874 0.7528 0.7925 1
O O32 2 0.2906 0.2066 0.1495 1
O O33 2 0.2917 0.5166 0.1058 1
O O34 2 0.3012 0.3197 0.5349 1
O O35 2 0.3544 0.8532 0.1289 1
O O36 2 0.4127 0.3832 0.2679 1
O O37 2 0.4250 0.0208 0.7697 1
O O38 2 0.4362 0.3328 0.8158 1
O O39 2 0.4413 0.4829 0.6034 1
O O40 2 0.4423 0.8118 0.9894 1
O O41 2 0.4904 0.0198 0.4019 1
] | 0.028 | 0.0030888030888030892 |
MP | Cs2KCr(CN)6 | data_[Cs4K2Cr2C12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8366]
_cell_length_b [8.4280]
_cell_length_c [13.7765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9968]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2KCr(CN)6]
_chemical_formula_sum '[Cs4 K2 Cr2 C12 N12]'
_cell_volume [754.3719]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2784 0.0771 0.7525 1
K K1 2 0.5000 0.0000 0.5000 1
Cr Cr2 2 0.0000 0.0000 0.0000 1
C C3 4 0.0875 0.0279 0.1693 1
C C4 4 0.1715 0.7038 0.5462 1
C C5 4 0.2502 0.1282 0.0361 1
N N6 4 0.1383 0.0468 0.2666 1
N N7 4 0.2730 0.6807 0.0744 1
N N8 4 0.3953 0.2017 0.0579 1
] | 0.323 | 0.03563154991726421 |
MP | MgSi(HO2)2 | data_[Mg1Si1H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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/m]
_cell_length_a [4.2827]
_cell_length_b [2.8563]
_cell_length_c [4.7777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1635]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [MgSi(HO2)2]
_chemical_formula_sum '[Mg1 Si1 H2 O4]'
_cell_volume [58.3548]
_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 1 0.5000 0.5000 0.5000 1
Si Si1 1 0.0000 0.0000 0.0000 1
H H2 1 0.0000 0.0000 0.5000 1
H H3 1 0.5000 0.5000 0.0000 1
O O4 2 0.2037 0.0000 0.3301 1
O O5 2 0.2440 0.5000 0.8815 1
] | 5.335 | 0.5885273028130171 |
MP | LiMn2O3 | data_[Li4Mn8O12]
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
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2354]
_cell_length_b [5.2608]
_cell_length_c [10.1047]
_cell_angle_alpha [93.9181]
_cell_angle_beta [93.1708]
_cell_angle_gamma [116.9225]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn2O3]
_chemical_formula_sum '[Li4 Mn8 O12]'
_cell_volume [246.3975]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2479 0.7499 0.2473 1
Li Li1 1 0.4174 0.5687 0.7484 1
Li Li2 1 0.5878 0.4248 0.2505 1
Li Li3 1 0.7465 0.2656 0.7513 1
Mn Mn4 1 0.0008 0.5021 0.4994 1
Mn Mn5 1 0.0811 0.9189 0.7515 1
Mn Mn6 1 0.1701 0.3338 0.9999 1
Mn Mn7 1 0.3380 0.1714 0.4988 1
Mn Mn8 1 0.4983 0.9973 0.0008 1
Mn Mn9 1 0.6636 0.8330 0.4999 1
Mn Mn10 1 0.8291 0.6585 0.0016 1
Mn Mn11 1 0.9282 0.0906 0.2471 1
O O12 1 0.0719 0.2158 0.6202 1
O O13 1 0.0933 0.6186 0.8800 1
O O14 1 0.2250 0.0341 0.1205 1
O O15 1 0.2937 0.4307 0.3781 1
O O16 1 0.3940 0.9015 0.6111 1
O O17 1 0.4569 0.2617 0.8791 1
O O18 1 0.5622 0.7262 0.1139 1
O O19 1 0.6094 0.1033 0.3872 1
O O20 1 0.7074 0.5735 0.6198 1
O O21 1 0.7713 0.9306 0.8890 1
O O22 1 0.8725 0.3940 0.1228 1
O O23 1 0.9336 0.7954 0.3817 1
] | 0.548 | 0.060452289023717604 |
MP | V2O3F | data_[V8O12F4]
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 [P-1]
_cell_length_a [5.5710]
_cell_length_b [5.5927]
_cell_length_c [9.8003]
_cell_angle_alpha [101.5482]
_cell_angle_beta [97.2594]
_cell_angle_gamma [114.4516]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V2O3F]
_chemical_formula_sum '[V8 O12 F4]'
_cell_volume [264.7329]
_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 2 0.1278 0.1431 0.7501 1
V V1 2 0.2155 0.7630 0.9764 1
V V2 2 0.3868 0.3766 0.2522 1
V V3 1 0.0000 0.5000 0.5000 1
V V4 1 0.5000 0.0000 0.5000 1
O O5 2 0.0173 0.8326 0.8445 1
O O6 2 0.0465 0.3594 0.9034 1
O O7 2 0.2163 0.9093 0.5959 1
O O8 2 0.2212 0.4278 0.6471 1
O O9 2 0.3005 0.6022 0.4032 1
O O10 2 0.4527 0.1414 0.0961 1
F F11 2 0.2778 0.0703 0.3524 1
F F12 2 0.4727 0.6717 0.1468 1
] | 0.632 | 0.06971869829012686 |
MP | BaReN3 | data_[Ba8Re8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Re 1.9000 1.3500 0.7125
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.2842]
_cell_length_b [11.4161]
_cell_length_c [6.2412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaReN3]
_chemical_formula_sum '[Ba8 Re8 N24]'
_cell_volume [782.5110]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0997 0.7500 1
Ba Ba1 4 0.0000 0.3272 0.2500 1
Re Re2 8 0.2128 0.4180 0.7586 1
N N3 8 0.1276 0.1080 0.1778 1
N N4 8 0.1367 0.2851 0.6807 1
N N5 8 0.1625 0.4821 0.0094 1
] | 1.786 | 0.19702151130722562 |
MP | TlHCO2 | data_[Tl4H4C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.1438]
_cell_length_b [6.0732]
_cell_length_c [8.0603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [TlHCO2]
_chemical_formula_sum '[Tl4 H4 C4 O8]'
_cell_volume [349.7041]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0078 0.0332 0.9936 1
H H1 4 0.0641 0.5074 0.7415 1
C C2 4 0.0917 0.5007 0.2402 1
O O3 4 0.1686 0.6648 0.3104 1
O O4 4 0.1784 0.3442 0.1688 1
] | 3.503 | 0.3864313292884722 |
MP | TaPCl10 | data_[Ta2P2Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3582]
_cell_length_b [7.6136]
_cell_length_c [14.1870]
_cell_angle_alpha [90.4323]
_cell_angle_beta [91.2430]
_cell_angle_gamma [106.4167]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TaPCl10]
_chemical_formula_sum '[Ta2 P2 Cl20]'
_cell_volume [762.1330]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 1 0.0000 0.0000 0.0000 1
Ta Ta1 1 0.0000 0.0000 0.5000 1
P P2 2 0.3825 0.5915 0.7606 1
Cl Cl3 2 0.0962 0.0041 0.6604 1
Cl Cl4 2 0.1103 0.2670 0.0972 1
Cl Cl5 2 0.1241 0.8288 0.1104 1
Cl Cl6 2 0.1376 0.5208 0.6936 1
Cl Cl7 2 0.2250 0.2888 0.4788 1
Cl Cl8 2 0.2299 0.8488 0.4580 1
Cl Cl9 2 0.2930 0.0778 0.9220 1
Cl Cl10 2 0.3430 0.5892 0.8963 1
Cl Cl11 2 0.4727 0.1649 0.2782 1
Cl Cl12 2 0.4773 0.5836 0.2717 1
] | 2.339 | 0.25802537231108663 |
MP | Na3PO4 | data_[Na6P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.9408]
_cell_length_b [5.8743]
_cell_length_c [5.5148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Na3PO4]
_chemical_formula_sum '[Na6 P2 O8]'
_cell_volume [224.8506]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2468 0.8105 0.5079 1
Na Na1 2 0.0000 0.6641 0.0028 1
P P2 2 0.0000 0.3173 0.5014 1
O O3 4 0.1855 0.1899 0.5847 1
O O4 2 0.0000 0.3246 0.2194 1
O O5 2 0.0000 0.5661 0.6024 1
] | 3.874 | 0.4273579702151131 |
MP | LiMn2(BO3)2 | data_[Li4Mn8B8O24]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3044]
_cell_length_b [9.1481]
_cell_length_c [11.5424]
_cell_angle_alpha [67.3649]
_cell_angle_beta [78.0456]
_cell_angle_gamma [89.5364]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn2(BO3)2]
_chemical_formula_sum '[Li4 Mn8 B8 O24]'
_cell_volume [504.1459]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3079 0.1628 0.6667 1
Li Li1 1 0.5474 0.4227 0.1689 1
Li Li2 1 0.6747 0.8444 0.3482 1
Li Li3 1 0.8293 0.6691 0.6569 1
Mn Mn4 1 0.0780 0.2445 0.1329 1
Mn Mn5 1 0.1435 0.6476 0.3784 1
Mn Mn6 1 0.3448 0.8551 0.6281 1
Mn Mn7 1 0.4044 0.2182 0.8818 1
Mn Mn8 1 0.5808 0.7662 0.1313 1
Mn Mn9 1 0.6553 0.1581 0.3866 1
Mn Mn10 1 0.8326 0.3612 0.6272 1
Mn Mn11 1 0.9145 0.7174 0.8860 1
B B12 1 0.0976 0.5872 0.1334 1
B B13 1 0.1435 0.9789 0.3823 1
B B14 1 0.3507 0.5210 0.6269 1
B B15 1 0.4107 0.8857 0.8688 1
B B16 1 0.5952 0.1063 0.1388 1
B B17 1 0.6440 0.4975 0.3728 1
B B18 1 0.8539 0.0255 0.6275 1
B B19 1 0.9040 0.3836 0.8676 1
O O20 1 0.0614 0.3064 0.9525 1
O O21 1 0.0736 0.1333 0.3201 1
O O22 1 0.1177 0.5361 0.5859 1
O O23 1 0.2002 0.6901 0.1794 1
O O24 1 0.2175 0.4593 0.1256 1
O O25 1 0.3238 0.0306 0.8409 1
O O26 1 0.3288 0.7828 0.8150 1
O O27 1 0.3678 0.9615 0.4357 1
O O28 1 0.3967 0.1567 0.0755 1
O O29 1 0.4404 0.3679 0.6707 1
O O30 1 0.4889 0.6505 0.6201 1
O O31 1 0.5406 0.3807 0.3500 1
O O32 1 0.5671 0.6555 0.3217 1
O O33 1 0.5891 0.8270 0.9476 1
O O34 1 0.6155 0.0386 0.5885 1
O O35 1 0.6837 0.9611 0.1621 1
O O36 1 0.6945 0.2150 0.1824 1
O O37 1 0.8132 0.2875 0.8108 1
O O38 1 0.8319 0.4763 0.4450 1
O O39 1 0.8465 0.5355 0.8358 1
O O40 1 0.8618 0.6226 0.0927 1
O O41 1 0.9511 0.8746 0.6688 1
O O42 1 0.9833 0.1569 0.6204 1
O O43 1 0.9997 0.8500 0.3947 1
] | 0.317 | 0.034969663541092114 |
MP | Mg2SiO4 | data_[Mg16Si8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8524]
_cell_length_b [11.5937]
_cell_length_c [8.9524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Mg2SiO4]
_chemical_formula_sum '[Mg16 Si8 O32]'
_cell_volume [607.4212]
_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
[
Mg Mg0 8 0.2500 0.1180 0.2500 1
Mg Mg1 4 0.0000 0.0000 0.5000 1
Mg Mg2 4 0.0000 0.2500 0.0556 1
Si Si3 8 0.0000 0.1100 0.8739 1
O O4 16 0.2170 0.1152 0.9964 1
O O5 8 0.0000 0.0092 0.7445 1
O O6 4 0.0000 0.2500 0.2641 1
O O7 4 0.0000 0.2500 0.8107 1
] | 3.698 | 0.4079426365140651 |
MP | K2OsNCl5 | data_[K8Os4N4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Os 2.2000 1.3000 0.6730
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.5647]
_cell_length_b [16.2956]
_cell_length_c [8.1128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2OsNCl5]
_chemical_formula_sum '[K8 Os4 N4 Cl20]'
_cell_volume [1264.4839]
_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 0.0666 0.0526 1
K K1 4 0.0000 0.3289 0.8958 1
Os Os2 4 0.0000 0.1743 0.5139 1
N N3 4 0.0000 0.1304 0.6995 1
Cl Cl4 8 0.1699 0.2753 0.5617 1
Cl Cl5 8 0.1783 0.0823 0.4048 1
Cl Cl6 4 0.0000 0.2314 0.2190 1
] | 1.619 | 0.17859900717043575 |
MP | Na2CoO3 | data_[Na4Co2O6]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2707]
_cell_length_b [5.4183]
_cell_length_c [5.7913]
_cell_angle_alpha [104.2061]
_cell_angle_beta [100.6776]
_cell_angle_gamma [113.8382]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2CoO3]
_chemical_formula_sum '[Na4 Co2 O6]'
_cell_volume [138.9009]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1540 0.8353 0.5152 1
Na Na1 1 0.0000 0.0000 0.0000 1
Na Na2 1 0.5000 0.5000 0.5000 1
Co Co3 2 0.3105 0.6449 0.0226 1
O O4 2 0.0413 0.4267 0.2025 1
O O5 2 0.3160 0.3310 0.7981 1
O O6 2 0.3964 0.9872 0.2157 1
] | 0.966 | 0.10656370656370656 |
MP | Na2FePCO7 | data_[Na16Fe8P8C8O56]
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
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5298]
_cell_length_b [13.0524]
_cell_length_c [10.3469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Na2FePCO7]
_chemical_formula_sum '[Na16 Fe8 P8 C8 O56]'
_cell_volume [1231.6144]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0481 0.2603 0.0803 1
Na Na1 4 0.3675 0.3747 0.7419 1
Na Na2 4 0.3872 0.1357 0.2697 1
Na Na3 2 0.1832 0.5000 0.9165 1
Na Na4 2 0.2101 0.0000 0.9124 1
Fe Fe5 4 0.0614 0.2493 0.6543 1
Fe Fe6 2 0.1804 0.0000 0.3486 1
Fe Fe7 2 0.1954 0.5000 0.3407 1
P P8 4 0.1941 0.2497 0.4244 1
P P9 2 0.0539 0.0000 0.5752 1
P P10 2 0.0597 0.5000 0.5751 1
C C11 4 0.2274 0.2455 0.9346 1
C C12 2 0.0169 0.5000 0.0641 1
C C13 2 0.0264 0.0000 0.0650 1
O O14 4 0.0710 0.0936 0.6764 1
O O15 4 0.0748 0.2477 0.4715 1
O O16 4 0.0837 0.2416 0.8718 1
O O17 4 0.0849 0.4050 0.6750 1
O O18 4 0.1610 0.3439 0.3206 1
O O19 4 0.1829 0.1555 0.3273 1
O O20 4 0.2767 0.2538 0.8411 1
O O21 4 0.3119 0.2414 0.0747 1
O O22 4 0.3463 0.2555 0.5665 1
O O23 2 0.1610 0.5000 0.1284 1
O O24 2 0.1700 0.0000 0.1265 1
O O25 2 0.1739 0.0000 0.5305 1
O O26 2 0.1815 0.5000 0.5301 1
O O27 2 0.4033 0.5000 0.4322 1
O O28 2 0.4071 0.0000 0.4312 1
O O29 2 0.4354 0.0000 0.9245 1
O O30 2 0.4413 0.5000 0.9227 1
O O31 2 0.4670 0.0000 0.1593 1
O O32 2 0.4758 0.5000 0.1566 1
] | 1.623 | 0.17904026475455048 |
MP | K2CdH4(SeO5)2 | data_[K4Cd2H8Se4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7086]
_cell_length_b [7.6997]
_cell_length_c [11.5907]
_cell_angle_alpha [72.1511]
_cell_angle_beta [74.4636]
_cell_angle_gamma [70.0430]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2CdH4(SeO5)2]
_chemical_formula_sum '[K4 Cd2 H8 Se4 O20]'
_cell_volume [526.6780]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2020 0.2522 0.5989 1
K K1 2 0.2702 0.7333 0.9213 1
Cd Cd2 2 0.2484 0.0264 0.2513 1
H H3 2 0.1688 0.4153 0.2083 1
H H4 2 0.3016 0.6391 0.3430 1
H H5 2 0.3370 0.6886 0.1983 1
H H6 2 0.3527 0.3343 0.2928 1
Se Se7 2 0.2611 0.7687 0.5754 1
Se Se8 2 0.2625 0.2347 0.9159 1
O O9 2 0.0450 0.3969 0.8687 1
O O10 2 0.1213 0.6508 0.5464 1
O O11 2 0.1223 0.8793 0.6907 1
O O12 2 0.1809 0.0949 0.0520 1
O O13 2 0.2299 0.7200 0.2728 1
O O14 2 0.3047 0.3164 0.2239 1
O O15 2 0.3196 0.9392 0.4507 1
O O16 2 0.3789 0.0934 0.8152 1
O O17 2 0.4394 0.3366 0.9259 1
O O18 2 0.4948 0.6250 0.6162 1
] | 2.983 | 0.32906784335355765 |
MP | K5YNi2(NO2)12 | data_[K10Y2Ni4N24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pn-3]
_cell_length_a [10.6139]
_cell_length_b [10.6139]
_cell_length_c [10.6139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [201]
_chemical_formula_structural [K5YNi2(NO2)12]
_chemical_formula_sum '[K10 Y2 Ni4 N24 O48]'
_cell_volume [1195.7170]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.5000 1
K K1 4 0.2500 0.2500 0.7500 1
Y Y2 2 0.0000 0.0000 0.0000 1
Ni Ni3 4 0.2500 0.2500 0.2500 1
N N4 24 0.0552 0.2437 0.2432 1
O O5 24 0.0055 0.1429 0.7818 1
O O6 24 0.0069 0.3435 0.7446 1
] | 1.475 | 0.16271373414230558 |
MP | RhC2ClO2 | data_[Rh16C32Cl16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [15.9561]
_cell_length_b [15.9561]
_cell_length_c [9.0648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [RhC2ClO2]
_chemical_formula_sum '[Rh16 C32 Cl16 O32]'
_cell_volume [2307.8735]
_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
[
Rh Rh0 16 0.1701 0.7312 0.7800 1
C C1 16 0.0844 0.6996 0.4086 1
C C2 16 0.1126 0.6436 0.8693 1
Cl Cl3 16 0.1518 0.2404 0.3401 1
O O4 16 0.0244 0.6588 0.4003 1
O O5 16 0.0726 0.5919 0.9245 1
] | 1.211 | 0.13359073359073362 |
MP | Na2ZnSi3O8 | data_[Na4Zn2Si6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.4805]
_cell_length_b [8.7497]
_cell_length_c [6.7692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5754]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na2ZnSi3O8]
_chemical_formula_sum '[Na4 Zn2 Si6 O16]'
_cell_volume [373.1101]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1689 0.1906 0.7794 1
Na Na1 2 0.4082 0.6335 0.5291 1
Zn Zn2 2 0.0369 0.0021 0.3890 1
Si Si3 2 0.1444 0.3323 0.2677 1
Si Si4 2 0.2498 0.8141 0.1000 1
Si Si5 2 0.4057 0.4965 0.0114 1
O O6 2 0.0244 0.7690 0.9426 1
O O7 2 0.0591 0.4854 0.3554 1
O O8 2 0.2081 0.1908 0.4255 1
O O9 2 0.2175 0.8376 0.3263 1
O O10 2 0.2494 0.4801 0.7919 1
O O11 2 0.3469 0.9646 0.0048 1
O O12 2 0.3617 0.3775 0.1861 1
O O13 2 0.4205 0.6712 0.1091 1
] | 3.947 | 0.43541092112520685 |
MP | HgHClO4 | data_[Hg4H4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
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 [Pbcm]
_cell_length_a [4.7763]
_cell_length_b [11.6983]
_cell_length_c [7.3851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [HgHClO4]
_chemical_formula_sum '[Hg4 H4 Cl4 O16]'
_cell_volume [412.6364]
_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
[
Hg Hg0 4 0.4381 0.7500 0.0000 1
H H1 4 0.4496 0.0942 0.2500 1
Cl Cl2 4 0.0062 0.5618 0.7500 1
O O3 8 0.0550 0.1331 0.5851 1
O O4 4 0.3227 0.5447 0.7500 1
O O5 4 0.4255 0.6628 0.2500 1
] | 2.382 | 0.26276889134031994 |
MP | MnPHO5 | data_[Mn2P2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
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 [5.0974]
_cell_length_b [5.1905]
_cell_length_c [7.1918]
_cell_angle_alpha [109.5337]
_cell_angle_beta [106.2352]
_cell_angle_gamma [97.7331]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnPHO5]
_chemical_formula_sum '[Mn2 P2 H2 O10]'
_cell_volume [166.6220]
_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 1 0.0000 0.0000 0.0000 1
Mn Mn1 1 0.5000 0.5000 0.5000 1
P P2 2 0.4451 0.1196 0.7686 1
H H3 2 0.0131 0.6971 0.6628 1
O O4 2 0.1339 0.3206 0.2725 1
O O5 2 0.2321 0.7983 0.1250 1
O O6 2 0.3000 0.1628 0.9344 1
O O7 2 0.3290 0.8039 0.6089 1
O O8 2 0.3594 0.3187 0.6570 1
] | 0.727 | 0.08019856591285163 |
MP | CaAs2F12 | data_[Ca1As2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [5.3761]
_cell_length_b [5.3761]
_cell_length_c [7.7859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [CaAs2F12]
_chemical_formula_sum '[Ca1 As2 F12]'
_cell_volume [225.0285]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
As As1 2 0.0000 0.5000 0.2582 1
F F2 8 0.2271 0.2613 0.2405 1
F F3 2 0.0000 0.5000 0.0228 1
F F4 2 0.0000 0.5000 0.4794 1
] | 4.821 | 0.5318257032542747 |
MP | FeOF | data_[Fe8O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.7632]
_cell_length_b [4.7704]
_cell_length_c [12.3475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [FeOF]
_chemical_formula_sum '[Fe8 O8 F8]'
_cell_volume [280.5636]
_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
[
Fe Fe0 2 0.2024 0.5049 0.1889 1
Fe Fe1 2 0.2095 0.4946 0.9373 1
Fe Fe2 2 0.2225 0.5263 0.6861 1
Fe Fe3 2 0.2857 0.4629 0.4376 1
O O4 2 0.0500 0.3139 0.0632 1
O O5 2 0.0595 0.3174 0.8087 1
O O6 2 0.0671 0.3108 0.3161 1
O O7 2 0.4309 0.6742 0.5616 1
F F8 2 0.0494 0.2898 0.5619 1
F F9 2 0.4456 0.7036 0.0638 1
F F10 2 0.4468 0.7065 0.8124 1
F F11 2 0.4539 0.6950 0.3122 1
] | 0.173 | 0.01908439051296194 |
MP | Na2ZnGeO4 | data_[Na4Zn2Ge2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.4278]
_cell_length_b [5.6800]
_cell_length_c [9.0270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Na2ZnGeO4]
_chemical_formula_sum '[Na4 Zn2 Ge2 O8]'
_cell_volume [222.0091]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2388 0.3241 0.2482 1
Na Na1 2 0.4965 0.1780 0.0034 1
Zn Zn2 2 0.9995 0.1871 0.4980 1
Ge Ge3 2 0.7557 0.3143 0.7506 1
O O4 2 0.0566 0.2943 0.7253 1
O O5 2 0.4092 0.2045 0.5446 1
O O6 2 0.6969 0.3830 0.2763 1
O O7 2 0.8729 0.1529 0.9537 1
] | 2.64 | 0.2912300055157198 |
MP | LiMnSbO4 | data_[Li4Mn4Sb4O16]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [6.2591]
_cell_length_b [6.2591]
_cell_length_c [8.7182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiMnSbO4]
_chemical_formula_sum '[Li4 Mn4 Sb4 O16]'
_cell_volume [341.5517]
_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 0.2887 0.5000 0.7500 1
Mn Mn1 4 0.2525 0.7475 0.3750 1
Sb Sb2 4 0.0000 0.2654 0.5000 1
O O3 8 0.0206 0.2272 0.7324 1
O O4 8 0.2350 0.4694 0.4973 1
] | 2.014 | 0.22217319360176502 |
MP | K2Ni4P4O15 | data_[K16Ni32P32O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [C2/c]
_cell_length_a [10.4303]
_cell_length_b [13.8227]
_cell_length_c [18.3651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Ni4P4O15]
_chemical_formula_sum '[K16 Ni32 P32 O120]'
_cell_volume [2578.6057]
_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 0.0558 0.3915 0.4555 1
K K1 8 0.1584 0.2514 0.2030 1
Ni Ni2 8 0.0902 0.1780 0.5689 1
Ni Ni3 8 0.0967 0.0542 0.0681 1
Ni Ni4 4 0.0000 0.0462 0.2500 1
Ni Ni5 4 0.0000 0.1758 0.7500 1
Ni Ni6 4 0.0000 0.4630 0.7500 1
Ni Ni7 4 0.2500 0.2500 0.0000 1
P P8 8 0.1051 0.3402 0.8802 1
P P9 8 0.1592 0.1524 0.4014 1
P P10 8 0.1643 0.0592 0.9016 1
P P11 8 0.2203 0.0614 0.6799 1
O O12 8 0.0294 0.4363 0.8624 1
O O13 8 0.0524 0.1584 0.4489 1
O O14 8 0.0543 0.2786 0.9404 1
O O15 8 0.0547 0.0607 0.9485 1
O O16 8 0.0938 0.1559 0.3184 1
O O17 8 0.1016 0.2854 0.8074 1
O O18 8 0.1025 0.0628 0.8177 1
O O19 8 0.1403 0.0336 0.1854 1
O O20 8 0.1425 0.1564 0.6874 1
O O21 8 0.1449 0.4373 0.2656 1
O O22 8 0.2247 0.0634 0.5939 1
O O23 8 0.2278 0.3669 0.0726 1
O O24 8 0.2313 0.2772 0.5714 1
O O25 8 0.2319 0.0462 0.4195 1
O O26 8 0.2452 0.1483 0.0788 1
] | 0.373 | 0.041147269718698296 |
MP | Te8Mo3W | data_[Te8Mo3W1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.5575]
_cell_length_b [3.5575]
_cell_length_c [40.0772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te8Mo3W]
_chemical_formula_sum '[Te8 Mo3 W1]'
_cell_volume [439.2558]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.0000 0.0000 0.0487 1
Te Te1 1 0.0000 0.0000 0.1391 1
Te Te2 1 0.0000 0.0000 0.4245 1
Te Te3 1 0.0000 0.0000 0.5148 1
Te Te4 1 0.6667 0.3333 0.2366 1
Te Te5 1 0.6667 0.3333 0.3270 1
Te Te6 1 0.6667 0.3333 0.6122 1
Te Te7 1 0.6667 0.3333 0.7028 1
Mo Mo8 1 0.0000 0.0000 0.2818 1
Mo Mo9 1 0.6667 0.3333 0.0939 1
Mo Mo10 1 0.6667 0.3333 0.4697 1
W W11 1 0.0000 0.0000 0.6575 1
] | 0.527 | 0.05813568670711528 |
MP | Mg2MnN3 | data_[Mg8Mn4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.9728]
_cell_length_b [5.8136]
_cell_length_c [4.9658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Mg2MnN3]
_chemical_formula_sum '[Mg8 Mn4 N12]'
_cell_volume [287.9094]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.1633 0.1725 0.0293 1
Mn Mn1 4 0.0000 0.3320 0.5197 1
N N2 8 0.1480 0.1820 0.5982 1
N N3 4 0.0000 0.3755 0.1533 1
] | 0.054 | 0.005956977385548815 |
MP | Tl2SnHgSe4 | data_[Tl4Sn2Hg2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.2622]
_cell_length_b [8.2622]
_cell_length_c [7.0726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Tl2SnHgSe4]
_chemical_formula_sum '[Tl4 Sn2 Hg2 Se8]'
_cell_volume [482.8055]
_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
[
Tl Tl0 4 0.0000 0.5000 0.0000 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
Hg Hg2 2 0.0000 0.0000 0.5000 1
Se Se3 8 0.1717 0.1717 0.7694 1
] | 0.57 | 0.06287920573634859 |
MP | K2Zr(BO3)2 | data_[K6Zr3B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3522]
_cell_length_b [5.3522]
_cell_length_c [17.9653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2Zr(BO3)2]
_chemical_formula_sum '[K6 Zr3 B6 O18]'
_cell_volume [445.6821]
_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 6 0.0000 0.0000 0.2104 1
Zr Zr1 3 0.0000 0.0000 0.0000 1
B B2 6 0.0000 0.0000 0.4027 1
O O3 18 0.0341 0.5170 0.2633 1
] | 3.409 | 0.37606177606177604 |
MP | Te2O3F2 | data_[Te4O6F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3443]
_cell_length_b [6.3125]
_cell_length_c [7.1269]
_cell_angle_alpha [99.4561]
_cell_angle_beta [108.9653]
_cell_angle_gamma [91.9503]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te2O3F2]
_chemical_formula_sum '[Te4 O6 F4]'
_cell_volume [223.3042]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.1235 0.4842 0.2362 1
Te Te1 2 0.4022 0.0970 0.7965 1
O O2 2 0.1158 0.3466 0.9346 1
O O3 2 0.3533 0.8221 0.9342 1
O O4 2 0.4597 0.6357 0.2814 1
F F5 2 0.0819 0.7060 0.4619 1
F F6 2 0.3330 0.0614 0.2910 1
] | 3.389 | 0.3738554881412024 |
MP | K3NbO8 | data_[K6Nb2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.9224]
_cell_length_b [6.9224]
_cell_length_c [8.0536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [K3NbO8]
_chemical_formula_sum '[K6 Nb2 O16]'
_cell_volume [385.9223]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2500 1
K K1 2 0.0000 0.0000 0.5000 1
Nb Nb2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1415 0.1415 0.1864 1
O O4 8 0.2128 0.7872 0.9790 1
] | 2.351 | 0.25934914506343076 |
MP | Na3ErV2O8 | data_[Na6Er2V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5749]
_cell_length_b [9.8485]
_cell_length_c [8.9231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3968]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3ErV2O8]
_chemical_formula_sum '[Na6 Er2 V4 O16]'
_cell_volume [399.3583]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.3015 0.6429 0.7919 1
Na Na1 2 0.0000 0.0000 0.5000 1
Er Er2 2 0.5000 0.0000 0.0000 1
V V3 4 0.2059 0.1823 0.2230 1
O O4 4 0.1400 0.6309 0.4682 1
O O5 4 0.1987 0.1411 0.7594 1
O O6 4 0.2681 0.0983 0.4082 1
O O7 4 0.4851 0.1364 0.1960 1
] | 3.625 | 0.39988968560397137 |
MP | LiMnF4 | data_[Li4Mn4F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1837]
_cell_length_b [5.8983]
_cell_length_c [4.6388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMnF4]
_chemical_formula_sum '[Li4 Mn4 F16]'
_cell_volume [278.6406]
_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 0.5000 1
Mn Mn1 4 0.2403 0.2500 0.9661 1
F F2 8 0.1704 0.0017 0.2321 1
F F3 4 0.0897 0.2500 0.7440 1
F F4 4 0.1023 0.7500 0.6698 1
] | 0.654 | 0.07214561500275787 |
MP | La2TiNiO6 | data_[La4Ti2Ni2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5810]
_cell_length_b [5.6416]
_cell_length_c [9.6762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2TiNiO6]
_chemical_formula_sum '[La4 Ti2 Ni2 O12]'
_cell_volume [249.0279]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2571 0.0395 0.7492 1
Ti Ti1 2 0.5000 0.0000 0.5000 1
Ni Ni2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1753 0.0206 0.2575 1
O O4 4 0.2610 0.7032 0.0425 1
O O5 4 0.3426 0.2172 0.0447 1
] | 2.803 | 0.30921125206839495 |
MP | K2Ga3CuSe6 | data_[K16Ga24Cu8Se48]
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
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1834]
_cell_length_b [11.2101]
_cell_length_c [21.1436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Ga3CuSe6]
_chemical_formula_sum '[K16 Ga24 Cu8 Se48]'
_cell_volume [2627.3240]
_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 0.0852 0.3079 0.5802 1
K K1 8 0.1700 0.0661 0.9196 1
Ga Ga2 8 0.0330 0.3131 0.3803 1
Ga Ga3 8 0.2178 0.0632 0.1207 1
Ga Ga4 4 0.0000 0.0683 0.2500 1
Ga Ga5 4 0.0000 0.4420 0.7500 1
Cu Cu6 8 0.2488 0.3133 0.2498 1
Se Se7 8 0.0889 0.2013 0.0507 1
Se Se8 8 0.1017 0.0663 0.6824 1
Se Se9 8 0.1141 0.4435 0.1803 1
Se Se10 8 0.1353 0.3074 0.8176 1
Se Se11 8 0.1493 0.1831 0.3194 1
Se Se12 8 0.1891 0.4251 0.4495 1
] | 1.567 | 0.1728626585769443 |
MP | BaHgO2 | data_[Ba3Hg3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2024]
_cell_length_b [4.2024]
_cell_length_c [19.6525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaHgO2]
_chemical_formula_sum '[Ba3 Hg3 O6]'
_cell_volume [300.5663]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 -0.0000 -0.0000 0.5000 1
Hg Hg1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1018 1
] | 2.273 | 0.25074462217319365 |
MP | Ba2PrF7 | data_[Ba2Pr1F7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pr 1.1300 1.8500 1.0600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.3956]
_cell_length_b [4.4199]
_cell_length_c [9.8138]
_cell_angle_alpha [79.1515]
_cell_angle_beta [78.6906]
_cell_angle_gamma [88.9193]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2PrF7]
_chemical_formula_sum '[Ba2 Pr1 F7]'
_cell_volume [183.5880]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0027 0.0128 0.9926 1
Ba Ba1 1 0.3483 0.3669 0.3176 1
Pr Pr2 1 0.6002 0.5970 0.6753 1
F F3 1 0.0660 0.4958 0.7614 1
F F4 1 0.3111 0.8028 0.4979 1
F F5 1 0.4187 0.9315 0.1615 1
F F6 1 0.4765 0.4951 0.9288 1
F F7 1 0.5707 0.0576 0.7639 1
F F8 1 0.7842 0.3361 0.4866 1
F F9 1 0.9149 0.4376 0.1577 1
] | 6.217 | 0.6858246001103144 |
MP | CsK2Mn3P4ClO14 | data_[Cs2K4Mn6P8Cl2O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.7481]
_cell_length_b [5.4601]
_cell_length_c [19.3271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8757]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CsK2Mn3P4ClO14]
_chemical_formula_sum '[Cs2 K4 Mn6 P8 Cl2 O28]'
_cell_volume [802.9517]
_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 0.5000 0.2047 0.7500 1
K K1 4 0.0855 0.2210 0.9144 1
Mn Mn2 4 0.3906 0.2148 0.5395 1
Mn Mn3 2 0.0000 0.2818 0.2500 1
P P4 4 0.2128 0.2804 0.0995 1
P P5 4 0.4046 0.3099 0.3743 1
Cl Cl6 2 0.0000 0.2195 0.7500 1
O O7 4 0.0793 0.2982 0.1474 1
O O8 4 0.2022 0.0364 0.0593 1
O O9 4 0.2112 0.4999 0.5502 1
O O10 4 0.2695 0.2589 0.3086 1
O O11 4 0.4026 0.4289 0.9033 1
O O12 4 0.4076 0.2786 0.1526 1
O O13 4 0.4082 0.1174 0.4341 1
] | 3.61 | 0.3982349696635411 |
MP | K2CoPb(NO2)6 | data_[K8Co4Pb4N24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [10.4738]
_cell_length_b [10.5940]
_cell_length_c [10.9924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [K2CoPb(NO2)6]
_chemical_formula_sum '[K8 Co4 Pb4 N24 O48]'
_cell_volume [1219.7077]
_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
Co Co1 4 0.0000 0.0000 0.5000 1
Pb Pb2 4 0.0000 0.0000 0.0000 1
N N3 8 0.0000 0.0000 0.2999 1
N N4 8 0.0000 0.1904 0.5000 1
N N5 8 0.1867 0.0000 0.5000 1
O O6 16 0.0000 0.1017 0.2396 1
O O7 16 0.1031 0.2478 0.0000 1
O O8 16 0.2485 0.0000 0.5984 1
] | 1.077 | 0.11880860452289024 |
MP | KCO3 | data_[K4C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.0057]
_cell_length_b [5.7870]
_cell_length_c [15.3287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KCO3]
_chemical_formula_sum '[K4 C4 O12]'
_cell_volume [350.4557]
_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 0.3041 0.5269 0.6498 1
C C1 4 0.1352 0.5294 0.8714 1
O O2 4 0.0874 0.0381 0.7000 1
O O3 4 0.2264 0.1675 0.4049 1
O O4 4 0.2598 0.7184 0.9060 1
] | 0.876 | 0.09663541092112521 |
MP | CoP3H33C11I | data_[Co4P12H132C44I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4218]
_cell_length_b [16.8308]
_cell_length_c [14.5557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoP3H33C11I]
_chemical_formula_sum '[Co4 P12 H132 C44 I4]'
_cell_volume [2308.0071]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2645 0.5509 0.7941 1
P P1 4 0.0311 0.5864 0.7536 1
P P2 4 0.2936 0.6480 0.9038 1
P P3 4 0.2971 0.0396 0.1803 1
H H4 4 0.0231 0.6400 0.5970 1
H H5 4 0.0492 0.5240 0.3477 1
H H6 4 0.0594 0.7154 0.6786 1
H H7 4 0.0618 0.1837 0.6347 1
H H8 4 0.0873 0.0842 0.5964 1
H H9 4 0.0924 0.0613 0.3488 1
H H10 4 0.1063 0.5364 0.2326 1
H H11 4 0.1080 0.0091 0.0680 1
H H12 4 0.1120 0.6230 0.0207 1
H H13 4 0.1120 0.7476 0.8596 1
H H14 4 0.1185 0.1788 0.8357 1
H H15 4 0.1187 0.1424 0.2119 1
H H16 4 0.1410 0.5019 0.9424 1
H H17 4 0.1942 0.0327 0.8059 1
H H18 4 0.1995 0.1251 0.6837 1
H H19 4 0.2254 0.7186 0.4509 1
H H20 4 0.2407 0.0721 0.0206 1
H H21 4 0.2522 0.1773 0.1356 1
H H22 4 0.2578 0.6796 0.0654 1
H H23 4 0.2605 0.0717 0.4035 1
H H24 4 0.2743 0.5319 0.5357 1
H H25 4 0.2757 0.5750 0.0489 1
H H26 4 0.2872 0.7202 0.3352 1
H H27 4 0.2894 0.1700 0.2555 1
H H28 4 0.4533 0.0588 0.3380 1
H H29 4 0.4590 0.5886 0.2978 1
H H30 4 0.4591 0.0320 0.6910 1
H H31 4 0.4601 0.5183 0.9185 1
H H32 4 0.4667 0.1939 0.6286 1
H H33 4 0.4668 0.1308 0.5297 1
H H34 4 0.4679 0.5095 0.3795 1
H H35 4 0.4709 0.7303 0.9796 1
H H36 4 0.4757 0.1072 0.0887 1
C C37 4 0.0054 0.1624 0.8350 1
C C38 4 0.0899 0.1234 0.6565 1
C C39 4 0.0902 0.0070 0.7876 1
C C40 4 0.1801 0.0282 0.3808 1
C C41 4 0.2217 0.7489 0.8853 1
C C42 4 0.2223 0.0204 0.0649 1
C C43 4 0.2280 0.6293 0.0207 1
C C44 4 0.2328 0.1420 0.1976 1
C C45 4 0.4497 0.5063 0.8446 1
C C46 4 0.4763 0.6783 0.9341 1
C C47 4 0.4795 0.0635 0.1448 1
I I48 4 0.3991 0.6549 0.6794 1
] | 1.828 | 0.20165471594043025 |
MP | CsVSO6 | data_[Cs8V8S8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0950]
_cell_length_b [14.8228]
_cell_length_c [9.5124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsVSO6]
_chemical_formula_sum '[Cs8 V8 S8 O48]'
_cell_volume [1268.4521]
_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
[
Cs Cs0 4 0.1788 0.5540 0.8672 1
Cs Cs1 4 0.2749 0.6015 0.4121 1
V V2 4 0.2283 0.1726 0.1184 1
V V3 4 0.4213 0.2210 0.4156 1
S S4 4 0.0158 0.2196 0.3537 1
S S5 4 0.3853 0.1036 0.6982 1
O O6 4 0.0386 0.6289 0.1228 1
O O7 4 0.0590 0.2238 0.2035 1
O O8 4 0.0895 0.7077 0.6362 1
O O9 4 0.1588 0.0789 0.0479 1
O O10 4 0.1591 0.2355 0.4580 1
O O11 4 0.2543 0.0470 0.6639 1
O O12 4 0.3199 0.1357 0.2864 1
O O13 4 0.3370 0.1946 0.7524 1
O O14 4 0.4060 0.1906 0.0412 1
O O15 4 0.4073 0.7226 0.1135 1
O O16 4 0.4487 0.1259 0.5609 1
O O17 4 0.4950 0.5643 0.7021 1
] | 2.433 | 0.26839492553778266 |
MP | Ni6OF11 | data_[Ni6O1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.6978]
_cell_length_b [5.6339]
_cell_length_c [7.7891]
_cell_angle_alpha [86.4009]
_cell_angle_beta [89.6711]
_cell_angle_gamma [89.5741]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ni6OF11]
_chemical_formula_sum '[Ni6 O1 F11]'
_cell_volume [205.7364]
_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
[
Ni Ni0 1 0.0034 0.6656 0.3313 1
Ni Ni1 1 0.4976 0.1679 0.3348 1
Ni Ni2 1 0.4993 0.8323 0.6658 1
Ni Ni3 1 0.5112 0.4943 0.9966 1
Ni Ni4 1 0.9918 0.3345 0.6734 1
Ni Ni5 1 0.9944 0.0066 0.9988 1
O O6 1 0.8049 0.2963 0.8992 1
F F7 1 0.1926 0.3680 0.4391 1
F F8 1 0.1983 0.7027 0.0965 1
F F9 1 0.1988 0.0357 0.7676 1
F F10 1 0.3034 0.2034 0.1020 1
F F11 1 0.3038 0.8686 0.4335 1
F F12 1 0.3044 0.5351 0.7679 1
F F13 1 0.6948 0.4655 0.2332 1
F F14 1 0.6966 0.7978 0.8980 1
F F15 1 0.6971 0.1296 0.5652 1
F F16 1 0.8037 0.9647 0.2325 1
F F17 1 0.8040 0.6314 0.5647 1
] | 0.895 | 0.09873138444567017 |
MP | Ti3(WO6)2 | data_[Ti12W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
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 [9.2446]
_cell_length_b [9.4056]
_cell_length_c [15.9017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3274]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ti3(WO6)2]
_chemical_formula_sum '[Ti12 W8 O48]'
_cell_volume [1128.0720]
_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 0.0283 0.1094 0.1402 1
Ti Ti1 4 0.2518 0.6158 0.1434 1
Ti Ti2 4 0.4617 0.2477 0.9896 1
W W3 4 0.1294 0.5315 0.8800 1
W W4 4 0.3709 0.5274 0.6178 1
O O5 4 0.0051 0.2066 0.6670 1
O O6 4 0.0832 0.5727 0.1648 1
O O7 4 0.0935 0.5062 0.7503 1
O O8 4 0.1719 0.5581 0.0158 1
O O9 4 0.1888 0.5601 0.4692 1
O O10 4 0.1966 0.0915 0.1142 1
O O11 4 0.2627 0.1442 0.4291 1
O O12 4 0.2856 0.6915 0.6512 1
O O13 4 0.3473 0.6360 0.9351 1
O O14 4 0.4566 0.5175 0.2403 1
O O15 4 0.4591 0.1242 0.0775 1
O O16 4 0.4753 0.1591 0.8918 1
] | 2.685 | 0.2961941533370105 |
MP | MoSCl7O | data_[Mo4S4Cl28O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0282]
_cell_length_b [9.5534]
_cell_length_c [12.8467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoSCl7O]
_chemical_formula_sum '[Mo4 S4 Cl28 O4]'
_cell_volume [1116.7228]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 4 0.3440 0.6615 0.9984 1
S S1 4 0.2180 0.2380 0.0132 1
Cl Cl2 4 0.0550 0.1372 0.8825 1
Cl Cl3 4 0.1053 0.1718 0.5944 1
Cl Cl4 4 0.1674 0.5003 0.8635 1
Cl Cl5 4 0.2808 0.6789 0.3469 1
Cl Cl6 4 0.3196 0.0813 0.1222 1
Cl Cl7 4 0.4356 0.2081 0.8999 1
Cl Cl8 4 0.4666 0.0450 0.6144 1
O O9 4 0.2444 0.7153 0.0700 1
] | 1.876 | 0.20694980694980694 |
MP | AgBr | data_[Ag4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8516]
_cell_length_b [5.8516]
_cell_length_c [5.8516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [AgBr]
_chemical_formula_sum '[Ag4 Br4]'
_cell_volume [200.3688]
_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
[
Ag Ag0 4 0.0000 0.0000 0.0000 1
Br Br1 4 0.0000 0.0000 0.5000 1
] | 0.73 | 0.08052950910093767 |
MP | NaAlO2 | data_[Na3Al3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.8998]
_cell_length_b [2.8998]
_cell_length_c [16.0885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaAlO2]
_chemical_formula_sum '[Na3 Al3 O6]'
_cell_volume [117.1642]
_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
[
Na Na0 3 0.0000 0.0000 0.0000 1
Al Al1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2295 1
] | 4.729 | 0.521676778819636 |
MP | Si2H2O3 | data_[Si20H20O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P1]
_cell_length_a [8.4777]
_cell_length_b [10.4312]
_cell_length_c [12.3939]
_cell_angle_alpha [82.1813]
_cell_angle_beta [70.2421]
_cell_angle_gamma [68.7696]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Si2H2O3]
_chemical_formula_sum '[Si20 H20 O30]'
_cell_volume [961.3842]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1 0.0584 0.7723 0.5291 1
Si Si1 1 0.0987 0.4907 0.6970 1
Si Si2 1 0.1711 0.1187 0.7406 1
Si Si3 1 0.2000 0.9864 0.2165 1
Si Si4 1 0.2370 0.6306 0.0165 1
Si Si5 1 0.2772 0.2266 0.0618 1
Si Si6 1 0.3179 0.3149 0.3868 1
Si Si7 1 0.4133 0.8588 0.4743 1
Si Si8 1 0.4374 0.8859 0.8627 1
Si Si9 1 0.5456 0.1404 0.1320 1
Si Si10 1 0.5507 0.4075 0.8065 1
Si Si11 1 0.5547 0.5627 0.2311 1
Si Si12 1 0.5934 0.1207 0.5202 1
Si Si13 1 0.6786 0.6509 0.6504 1
Si Si14 1 0.6951 0.3684 0.9867 1
Si Si15 1 0.8287 0.0075 0.7894 1
Si Si16 1 0.8540 0.8880 0.3002 1
Si Si17 1 0.8695 0.6915 0.9616 1
Si Si18 1 0.9193 0.5012 0.2864 1
Si Si19 1 0.9299 0.2577 0.4763 1
H H20 1 0.0140 0.2195 0.2795 1
H H21 1 0.0365 0.7312 0.7288 1
H H22 1 0.0510 0.8370 0.8672 1
H H23 1 0.1639 0.9412 0.6257 1
H H24 1 0.1850 0.8579 0.0469 1
H H25 1 0.1936 0.4367 0.1481 1
H H26 1 0.3305 0.5477 0.3932 1
H H27 1 0.3635 0.5216 0.6624 1
H H28 1 0.3733 0.8335 0.7020 1
H H29 1 0.3831 0.6509 0.8214 1
H H30 1 0.4257 0.5293 0.0977 1
H H31 1 0.5772 0.6124 0.5038 1
H H32 1 0.6065 0.1601 0.2958 1
H H33 1 0.6138 0.3397 0.4824 1
H H34 1 0.8196 0.9850 0.0898 1
H H35 1 0.8218 0.9736 0.6006 1
H H36 1 0.8393 0.4052 0.1405 1
H H37 1 0.8456 0.1081 0.3470 1
H H38 1 0.9625 0.2509 0.0276 1
H H39 1 0.9980 0.4616 0.9037 1
O O40 1 0.0028 0.1540 0.3442 1
O O41 1 0.0055 0.5454 0.8556 1
O O42 1 0.0250 0.6677 0.0256 1
O O43 1 0.0406 0.9219 0.2152 1
O O44 1 0.0805 0.6729 0.6599 1
O O45 1 0.1361 0.3655 0.1803 1
O O46 1 0.1628 0.1159 0.1161 1
O O47 1 0.2511 0.7996 0.9788 1
O O48 1 0.2646 0.7831 0.4786 1
O O49 1 0.2827 0.0221 0.8304 1
O O50 1 0.2873 0.9335 0.6162 1
O O51 1 0.3207 0.4432 0.6772 1
O O52 1 0.3615 0.5728 0.8757 1
O O53 1 0.4187 0.2270 0.4814 1
O O54 1 0.4280 0.4702 0.3488 1
O O55 1 0.4492 0.7744 0.7523 1
O O56 1 0.5053 0.2141 0.2639 1
O O57 1 0.5504 0.4771 0.1132 1
O O58 1 0.5616 0.6956 0.5405 1
O O59 1 0.6303 0.5055 0.6959 1
O O60 1 0.6748 0.2177 0.0368 1
O O61 1 0.6875 0.2539 0.5101 1
O O62 1 0.7072 0.9897 0.1496 1
O O63 1 0.7466 0.0660 0.3627 1
O O64 1 0.7761 0.4456 0.2202 1
O O65 1 0.8647 0.4128 0.4087 1
O O66 1 0.8955 0.3471 0.0121 1
O O67 1 0.9315 0.9267 0.6238 1
O O68 1 0.9528 0.8243 0.8494 1
O O69 1 0.9908 0.0639 0.7829 1
] | 1.925 | 0.21235521235521237 |
MP | Li3MnF5 | data_[Li6Mn2F10]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1596]
_cell_length_b [5.7667]
_cell_length_c [7.8603]
_cell_angle_alpha [96.0588]
_cell_angle_beta [108.0084]
_cell_angle_gamma [113.8074]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3MnF5]
_chemical_formula_sum '[Li6 Mn2 F10]'
_cell_volume [196.2293]
_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 0.0580 0.4401 0.6983 1
Li Li1 2 0.3143 0.5425 0.0868 1
Li Li2 2 0.3436 0.9688 0.7123 1
Mn Mn3 1 0.0000 0.0000 0.0000 1
Mn Mn4 1 0.5000 0.5000 0.5000 1
F F5 2 0.0365 0.2900 0.4568 1
F F6 2 0.1352 0.7190 0.9316 1
F F7 2 0.2440 0.2585 0.8635 1
F F8 2 0.3722 0.7296 0.3276 1
F F9 2 0.4387 0.2527 0.2419 1
] | 4.372 | 0.4822945394373966 |
MP | C12BrF9 | data_[C96Br8F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.0683]
_cell_length_b [12.7176]
_cell_length_c [23.6856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [C12BrF9]
_chemical_formula_sum '[C96 Br8 F72]'
_cell_volume [2430.3623]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.0040 0.5820 0.3340 1
C C1 8 0.0090 0.0837 0.4322 1
C C2 8 0.0362 0.6272 0.0159 1
C C3 8 0.0545 0.5922 0.6326 1
C C4 8 0.0636 0.1345 0.8307 1
C C5 8 0.0876 0.0155 0.1302 1
C C6 8 0.1135 0.5474 0.1045 1
C C7 8 0.1221 0.5406 0.2970 1
C C8 8 0.1520 0.0675 0.7951 1
C C9 8 0.1765 0.1001 0.0389 1
C C10 8 0.2028 0.6354 0.0012 1
C C11 8 0.2177 0.0553 0.0912 1
Br Br12 8 0.0334 0.2281 0.1661 1
F F13 8 0.0159 0.1089 0.0236 1
F F14 8 0.0637 0.5041 0.1539 1
F F15 8 0.0822 0.1595 0.5202 1
F F16 8 0.0888 0.2390 0.8289 1
F F17 8 0.1370 0.6593 0.5983 1
F F18 8 0.1706 0.0751 0.4187 1
F F19 8 0.2095 0.6037 0.2624 1
F F20 8 0.2346 0.6069 0.7590 1
F F21 8 0.2464 0.6760 0.9507 1
] | 3.562 | 0.39293987865416435 |
MP | LiPN2 | data_[Li4P4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.5714]
_cell_length_b [4.5714]
_cell_length_c [7.2898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [LiPN2]
_chemical_formula_sum '[Li4 P4 N8]'
_cell_volume [152.3442]
_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 0.5000 1
P P1 4 0.0000 0.0000 0.0000 1
N N2 8 0.1670 0.2500 0.1250 1
] | 3.802 | 0.419415333701048 |
MP | Mg3Fe(SiO4)2 | data_[Mg6Fe2Si4O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [6.0981]
_cell_length_b [4.8052]
_cell_length_c [10.4254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Mg3Fe(SiO4)2]
_chemical_formula_sum '[Mg6 Fe2 Si4 O16]'
_cell_volume [305.4894]
_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 0.2502 0.2499 0.4999 1
Mg Mg1 2 0.0000 0.2566 0.7777 1
Fe Fe2 2 0.5000 0.2356 0.2214 1
Si Si3 2 0.0000 0.1780 0.0930 1
Si Si4 2 0.5000 0.3249 0.9047 1
O O5 4 0.2129 0.0270 0.1632 1
O O6 4 0.2808 0.4685 0.8379 1
O O7 2 0.0000 0.0285 0.9479 1
O O8 2 0.0000 0.4823 0.5918 1
O O9 2 0.5000 0.0149 0.4122 1
O O10 2 0.5000 0.4766 0.0494 1
] | 3.868 | 0.426696083838941 |
MP | Ba2GdCl7 | data_[Ba8Gd4Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9589]
_cell_length_b [15.7615]
_cell_length_c [10.6988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2GdCl7]
_chemical_formula_sum '[Ba8 Gd4 Cl28]'
_cell_volume [1173.3683]
_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 0.2675 0.0607 0.1756 1
Ba Ba1 4 0.2678 0.7206 0.0499 1
Gd Gd2 4 0.2168 0.1273 0.7170 1
Cl Cl3 4 0.0008 0.6039 0.5711 1
Cl Cl4 4 0.0010 0.7261 0.2952 1
Cl Cl5 4 0.1312 0.5711 0.8761 1
Cl Cl6 4 0.2904 0.1409 0.4693 1
Cl Cl7 4 0.3007 0.5405 0.2099 1
Cl Cl8 4 0.4875 0.1048 0.9150 1
Cl Cl9 4 0.4895 0.2419 0.1970 1
] | 1.561 | 0.1722007722007722 |
MP | Tm2Ge2O7 | data_[Tm8Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [6.7995]
_cell_length_b [6.7995]
_cell_length_c [12.3778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Tm2Ge2O7]
_chemical_formula_sum '[Tm8 Ge8 O28]'
_cell_volume [572.2548]
_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 0.1264 0.6451 0.6352 1
Ge Ge1 8 0.1001 0.8498 0.1180 1
O O2 8 0.0349 0.9202 0.8785 1
O O3 8 0.0662 0.3382 0.5705 1
O O4 8 0.1432 0.6792 0.4559 1
O O5 4 0.1963 0.8037 0.2500 1
] | 3.725 | 0.41092112520683954 |
MP | LiCuS | data_[Li24Cu24S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.3801]
_cell_length_b [5.2999]
_cell_length_c [16.1179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiCuS]
_chemical_formula_sum '[Li24 Cu24 S24]'
_cell_volume [1057.5378]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0748 0.3330 0.6627 1
Li Li1 8 0.0779 0.1598 0.3221 1
Li Li2 8 0.0783 0.2693 0.9893 1
Cu Cu3 8 0.2353 0.4031 0.4030 1
Cu Cu4 8 0.2381 0.0313 0.0715 1
Cu Cu5 8 0.2420 0.0953 0.7341 1
S S6 8 0.1182 0.1995 0.1690 1
S S7 8 0.1214 0.2559 0.5049 1
S S8 8 0.1261 0.2956 0.8321 1
] | 1.706 | 0.18819635962493106 |
MP | Ba2LaUO6 | data_[Ba8La4U4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0265]
_cell_length_b [9.0265]
_cell_length_c [9.0265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2LaUO6]
_chemical_formula_sum '[Ba8 La4 U4 O24]'
_cell_volume [735.4546]
_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
La La1 4 0.0000 0.0000 0.5000 1
U U2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2382 1
] | 0.85 | 0.09376723662437948 |
MP | Mn2InC10ClO10 | data_[Mn4In2C20Cl2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
C 2.5500 0.7000 0.3000
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 [8.8349]
_cell_length_b [9.9647]
_cell_length_c [10.4831]
_cell_angle_alpha [116.7360]
_cell_angle_beta [91.7066]
_cell_angle_gamma [93.3162]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn2InC10ClO10]
_chemical_formula_sum '[Mn4 In2 C20 Cl2 O20]'
_cell_volume [821.2431]
_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 0.2399 0.2413 0.4053 1
Mn Mn1 2 0.2450 0.7227 0.0753 1
In In2 2 0.1529 0.0045 0.1483 1
C C3 2 0.0355 0.2794 0.4252 1
C C4 2 0.0866 0.7200 0.1867 1
C C5 2 0.1146 0.6728 0.9169 1
C C6 2 0.2058 0.1014 0.4757 1
C C7 2 0.2677 0.3592 0.3104 1
C C8 2 0.2950 0.5282 0.0045 1
C C9 2 0.3066 0.3964 0.5769 1
C C10 2 0.3782 0.7866 0.2360 1
C C11 2 0.3935 0.7867 0.9895 1
C C12 2 0.4345 0.1782 0.3620 1
Cl Cl13 2 0.1459 0.0444 0.9175 1
O O14 2 0.0119 0.2831 0.7435 1
O O15 2 0.0394 0.6362 0.8125 1
O O16 2 0.0899 0.6940 0.5562 1
O O17 2 0.1856 0.0147 0.5197 1
O O18 2 0.2904 0.4390 0.2591 1
O O19 2 0.3288 0.4050 0.9529 1
O O20 2 0.3532 0.4964 0.6841 1
O O21 2 0.4433 0.8582 0.6601 1
O O22 2 0.4606 0.8219 0.3356 1
O O23 2 0.4891 0.8247 0.9366 1
] | 2.454 | 0.270711527854385 |
MP | K3Ag3As2 | data_[K9Ag9As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.1008]
_cell_length_b [6.1008]
_cell_length_c [21.5230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K3Ag3As2]
_chemical_formula_sum '[K9 Ag9 As6]'
_cell_volume [693.7515]
_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 6 0.0000 0.0000 0.0912 1
K K1 3 -0.0000 -0.0000 0.5000 1
Ag Ag2 9 0.0000 0.5000 0.0000 1
As As3 6 0.0000 0.0000 0.2457 1
] | 1.253 | 0.13822393822393822 |
MP | Bi2(PbS2)3 | data_[Bi8Pb12S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1099]
_cell_length_b [13.6646]
_cell_length_c [20.9285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Bi2(PbS2)3]
_chemical_formula_sum '[Bi8 Pb12 S24]'
_cell_volume [1175.3417]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 8 0.0000 0.0899 0.1355 1
Pb Pb1 8 0.0000 0.3613 0.0453 1
Pb Pb2 4 0.0000 0.1634 0.7500 1
S S3 8 0.0000 0.2793 0.5936 1
S S4 8 0.0000 0.4559 0.1652 1
S S5 4 0.0000 0.0000 0.0000 1
S S6 4 0.0000 0.1869 0.2500 1
] | 0.864 | 0.09531163816878103 |
MP | Er2HfS5 | data_[Er8Hf4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.5174]
_cell_length_b [7.6794]
_cell_length_c [7.2137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Er2HfS5]
_chemical_formula_sum '[Er8 Hf4 S20]'
_cell_volume [638.0275]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.1785 0.0028 0.9762 1
Hf Hf1 4 0.0058 0.7500 0.4246 1
S S2 8 0.0954 0.0363 0.3385 1
S S3 4 0.0028 0.7500 0.0524 1
S S4 4 0.1811 0.7500 0.6679 1
S S5 4 0.2075 0.2500 0.6888 1
] | 1.253 | 0.13822393822393822 |
MP | Fe3(OF2)2 | data_[Fe6O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7847]
_cell_length_b [4.7996]
_cell_length_c [10.4907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0153]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe3(OF2)2]
_chemical_formula_sum '[Fe6 O4 F8]'
_cell_volume [216.5041]
_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 0.2152 0.5144 0.6767 1
Fe Fe1 2 0.5000 0.0000 0.5000 1
O O2 4 0.4740 0.6896 0.1686 1
F F3 4 0.1145 0.7152 0.8251 1
F F4 4 0.1817 0.1821 0.9980 1
] | 1.426 | 0.15730832873690018 |
MP | BaSrV4(CuO4)4 | data_[Ba4Sr4V16Cu16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [12.9031]
_cell_length_b [12.9031]
_cell_length_c [8.1665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [BaSrV4(CuO4)4]
_chemical_formula_sum '[Ba4 Sr4 V16 Cu16 O64]'
_cell_volume [1359.6541]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.5000 1
Sr Sr1 4 0.0000 0.0000 0.0000 1
V V2 8 0.0555 0.7500 0.6250 1
V V3 8 0.0953 0.2500 0.1250 1
Cu Cu4 16 0.1587 0.6743 0.9947 1
O O5 16 0.0178 0.1578 0.2118 1
O O6 16 0.0213 0.1589 0.7287 1
O O7 16 0.1342 0.6811 0.7614 1
O O8 16 0.1719 0.1767 0.9811 1
] | 0.376 | 0.041478212906784336 |
MP | Pr2SO2 | data_[Pr2S1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0205]
_cell_length_b [4.0205]
_cell_length_c [6.9013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Pr2SO2]
_chemical_formula_sum '[Pr2 S1 O2]'
_cell_volume [96.6101]
_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
[
Pr Pr0 2 0.3333 0.6667 0.2800 1
S S1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.6295 1
] | 2.86 | 0.3154991726420298 |
MP | CaH12(IO7)2 | data_[Ca4H48I8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.0932]
_cell_length_b [5.7743]
_cell_length_c [11.6971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaH12(IO7)2]
_chemical_formula_sum '[Ca4 H48 I8 O56]'
_cell_volume [1162.0163]
_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 0.0000 0.4126 0.2500 1
H H1 8 0.0133 0.1102 0.6445 1
H H2 8 0.0457 0.2606 0.0511 1
H H3 8 0.0759 0.2774 0.6491 1
H H4 8 0.1215 0.2167 0.1946 1
H H5 8 0.1685 0.3443 0.9822 1
H H6 8 0.2424 0.3907 0.8175 1
I I7 8 0.1792 0.2222 0.5237 1
O O8 8 0.0221 0.2740 0.6327 1
O O9 8 0.0649 0.2294 0.1464 1
O O10 8 0.0840 0.1110 0.4050 1
O O11 8 0.1396 0.4816 0.9276 1
O O12 8 0.1706 0.6901 0.1655 1
O O13 8 0.2129 0.9062 0.5868 1
O O14 8 0.2129 0.8403 0.8867 1
] | 2.144 | 0.2365140650854937 |
MP | K3Tb(BO3)2 | data_[K6Tb2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tb 1.1000 1.7500 0.9815
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.8772]
_cell_length_b [9.4889]
_cell_length_c [5.5979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [K3Tb(BO3)2]
_chemical_formula_sum '[K6 Tb2 B4 O12]'
_cell_volume [365.2984]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2329 0.1678 0.5000 1
K K1 2 0.0000 0.5000 0.5000 1
Tb Tb2 2 0.0000 0.0000 0.0000 1
B B3 4 0.2374 0.8339 0.5000 1
O O4 8 0.2014 0.9034 0.2842 1
O O5 4 0.1934 0.1960 0.0000 1
] | 3.205 | 0.353557639271925 |
MP | Mg2VBiO6 | data_[Mg8V4Bi4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4923]
_cell_length_b [5.5246]
_cell_length_c [8.0146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg2VBiO6]
_chemical_formula_sum '[Mg8 V4 Bi4 O24]'
_cell_volume [553.1315]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0847 0.2500 0.8012 1
Mg Mg1 4 0.0948 0.2500 0.1878 1
V V2 4 0.1984 0.7500 0.9813 1
Bi Bi3 4 0.0907 0.7500 0.5127 1
O O4 8 0.0074 0.0021 0.3287 1
O O5 8 0.1173 0.0103 0.9934 1
O O6 4 0.2065 0.2500 0.6366 1
O O7 4 0.2408 0.2500 0.2892 1
] | 3.291 | 0.36304467733039164 |
MP | Rb2CeBr5 | data_[Rb8Ce4Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.1158]
_cell_length_b [9.4733]
_cell_length_c [8.7928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2CeBr5]
_chemical_formula_sum '[Rb8 Ce4 Br20]'
_cell_volume [1175.7949]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1719 0.0050 0.9470 1
Ce Ce1 4 0.0040 0.2500 0.4262 1
Br Br2 8 0.0742 0.5426 0.3386 1
Br Br3 4 0.0095 0.2500 0.0858 1
Br Br4 4 0.1751 0.2500 0.6208 1
Br Br5 4 0.1985 0.7500 0.6600 1
] | 0.32 | 0.03530060672917816 |
MP | Li7Cr7P6(O8F)3 | data_[Li14Cr14P12O48F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6147]
_cell_length_b [13.5734]
_cell_length_c [13.5825]
_cell_angle_alpha [119.8973]
_cell_angle_beta [91.2560]
_cell_angle_gamma [90.1396]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Cr7P6(O8F)3]
_chemical_formula_sum '[Li14 Cr14 P12 O48 F6]'
_cell_volume [1056.8283]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2447 0.8181 0.0788 1
Li Li1 1 0.2512 0.2607 0.1808 1
Li Li2 1 0.2549 0.1258 0.5065 1
Li Li3 1 0.2571 0.4940 0.6195 1
Li Li4 1 0.2573 0.3785 0.8738 1
Li Li5 1 0.2580 0.9218 0.7393 1
Li Li6 1 0.4423 0.3334 0.6676 1
Li Li7 1 0.7442 0.0794 0.2608 1
Li Li8 1 0.7512 0.7395 0.8176 1
Li Li9 1 0.7553 0.5062 0.3797 1
Li Li10 1 0.7558 0.6195 0.1252 1
Li Li11 1 0.7579 0.8739 0.4945 1
Li Li12 1 0.7585 0.1813 0.9206 1
Li Li13 1 0.9420 0.6664 0.3340 1
Cr Cr14 1 0.0035 1.0000 0.9997 1
Cr Cr15 1 0.0075 0.2980 0.4242 1
Cr Cr16 1 0.0110 0.8747 0.2946 1
Cr Cr17 1 0.0110 0.4181 0.1253 1
Cr Cr18 1 0.0113 0.5795 0.8750 1
Cr Cr19 1 0.0120 0.1262 0.7026 1
Cr Cr20 1 0.0151 0.7051 0.5802 1
Cr Cr21 1 0.5035 0.9998 0.9993 1
Cr Cr22 1 0.5082 0.8748 0.2968 1
Cr Cr23 1 0.5093 0.2930 0.4184 1
Cr Cr24 1 0.5097 0.4251 0.1270 1
Cr Cr25 1 0.5125 0.7036 0.5780 1
Cr Cr26 1 0.5135 0.5790 0.8747 1
Cr Cr27 1 0.5144 0.1248 0.7062 1
P P28 1 0.2377 0.0654 0.2472 1
P P29 1 0.2588 0.7535 0.8186 1
P P30 1 0.2598 0.1809 0.9338 1
P P31 1 0.2609 0.4871 0.3713 1
P P32 1 0.2610 0.6284 0.1165 1
P P33 1 0.2665 0.8848 0.5129 1
P P34 1 0.7446 0.2471 0.1812 1
P P35 1 0.7453 0.8183 0.0653 1
P P36 1 0.7597 0.1164 0.4878 1
P P37 1 0.7637 0.5124 0.6282 1
P P38 1 0.7652 0.9345 0.7532 1
P P39 1 0.7672 0.3718 0.8848 1
O O40 1 0.0517 0.1432 0.2817 1
O O41 1 0.0692 0.1366 0.8557 1
O O42 1 0.0694 0.7257 0.8657 1
O O43 1 0.0705 0.5728 0.1346 1
O O44 1 0.0713 0.8649 0.4395 1
O O45 1 0.0716 0.5598 0.4252 1
O O46 1 0.2255 0.9885 0.1142 1
O O47 1 0.2349 0.9963 0.3113 1
O O48 1 0.2367 0.6308 0.0027 1
O O49 1 0.2392 0.6895 0.6857 1
O O50 1 0.2407 0.3723 0.3722 1
O O51 1 0.2452 0.9994 0.6277 1
O O52 1 0.2512 0.3130 0.0016 1
O O53 1 0.2587 0.1235 0.0107 1
O O54 1 0.2699 0.4560 0.2449 1
O O55 1 0.2758 0.8866 0.8746 1
O O56 1 0.2799 0.7532 0.2131 1
O O57 1 0.2850 0.7890 0.5425 1
O O58 1 0.4379 0.1353 0.2805 1
O O59 1 0.4547 0.7137 0.8510 1
O O60 1 0.4555 0.1437 0.8642 1
O O61 1 0.4583 0.5656 0.1129 1
O O62 1 0.4601 0.5485 0.4336 1
O O63 1 0.4602 0.8883 0.4527 1
O O64 1 0.5571 0.2833 0.1382 1
O O65 1 0.5580 0.8631 0.1405 1
O O66 1 0.5703 0.4383 0.5729 1
O O67 1 0.5715 0.1346 0.5610 1
O O68 1 0.5728 0.4244 0.8655 1
O O69 1 0.5749 0.8576 0.7234 1
O O70 1 0.7302 0.1138 0.1250 1
O O71 1 0.7350 0.6853 0.9964 1
O O72 1 0.7353 0.0021 0.3723 1
O O73 1 0.7403 0.6280 0.6297 1
O O74 1 0.7419 0.3108 0.3137 1
O O75 1 0.7456 0.0032 0.6893 1
O O76 1 0.7482 0.8758 0.9887 1
O O77 1 0.7503 0.3733 0.0010 1
O O78 1 0.7744 0.2127 0.4584 1
O O79 1 0.7804 0.2462 0.7900 1
O O80 1 0.7805 0.0118 0.8864 1
O O81 1 0.7836 0.5410 0.7530 1
O O82 1 0.9432 0.2779 0.1431 1
O O83 1 0.9444 0.8522 0.1365 1
O O84 1 0.9584 0.4533 0.5652 1
O O85 1 0.9592 0.1140 0.5481 1
O O86 1 0.9600 0.8637 0.7160 1
O O87 1 0.9624 0.4355 0.8865 1
F F88 1 0.2918 0.2720 0.5213 1
F F89 1 0.2944 0.2478 0.7265 1
F F90 1 0.2983 0.4791 0.7511 1
F F91 1 0.7849 0.5235 0.2503 1
F F92 1 0.7970 0.7512 0.2713 1
F F93 1 0.7989 0.7271 0.4792 1
] | 1.54 | 0.1698841698841699 |
MP | LiCaVF6 | data_[Li2Ca2V2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.2090]
_cell_length_b [5.2090]
_cell_length_c [9.8965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [LiCaVF6]
_chemical_formula_sum '[Li2 Ca2 V2 F12]'
_cell_volume [232.5525]
_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 0.3333 0.6667 0.7500 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
V V2 2 0.3333 0.6667 0.2500 1
F F3 12 0.0137 0.3605 0.3620 1
] | 2.631 | 0.29023717595146165 |
MP | HoPH5CO7 | data_[Ho2P2H10C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
P 2.1900 1.0000 0.5500
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 [P-1]
_cell_length_a [6.5076]
_cell_length_b [6.9076]
_cell_length_c [7.7575]
_cell_angle_alpha [111.8791]
_cell_angle_beta [96.3368]
_cell_angle_gamma [90.6779]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HoPH5CO7]
_chemical_formula_sum '[Ho2 P2 H10 C2 O14]'
_cell_volume [321.0851]
_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
[
Ho Ho0 2 0.1240 0.2207 0.9337 1
P P1 2 0.3282 0.7486 0.9800 1
H H2 2 0.1626 0.5201 0.3172 1
H H3 2 0.2781 0.3228 0.3474 1
H H4 2 0.3731 0.7058 0.7969 1
H H5 2 0.4751 0.2591 0.6073 1
H H6 2 0.4837 0.8839 0.5937 1
C C7 2 0.0584 0.9053 0.5025 1
O O8 2 0.0529 0.7521 0.3467 1
O O9 2 0.1499 0.9166 0.6580 1
O O10 2 0.1803 0.5695 0.9755 1
O O11 2 0.1951 0.9433 0.0377 1
O O12 2 0.2135 0.3786 0.2544 1
O O13 2 0.4108 0.1986 0.4773 1
O O14 2 0.4664 0.2209 0.8940 1
] | 3.728 | 0.41125206839492556 |
MP | K2PdN2(ClO2)2 | data_[K2Pd1N2Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.2228]
_cell_length_b [7.4757]
_cell_length_c [7.7640]
_cell_angle_alpha [62.6217]
_cell_angle_beta [83.7661]
_cell_angle_gamma [80.3324]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2PdN2(ClO2)2]
_chemical_formula_sum '[K2 Pd1 N2 Cl2 O4]'
_cell_volume [214.4155]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.1003 0.6894 0.6519 1
Pd Pd1 1 0.5000 0.0000 0.0000 1
N N2 2 0.2856 0.7326 0.1309 1
Cl Cl3 2 0.4864 0.0104 0.2997 1
O O4 2 0.1890 0.6624 0.0353 1
O O5 2 0.2452 0.6411 0.3121 1
] | 1.727 | 0.1905129619415334 |
MP | Li5Fe3(SbO5)2 | data_[Li10Fe6Sb4O20]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3316]
_cell_length_b [5.4110]
_cell_length_c [15.0127]
_cell_angle_alpha [86.5067]
_cell_angle_beta [87.0016]
_cell_angle_gamma [80.2737]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Fe3(SbO5)2]
_chemical_formula_sum '[Li10 Fe6 Sb4 O20]'
_cell_volume [425.6938]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0917 0.0165 0.4007 1
Li Li1 1 0.1817 0.4586 0.2999 1
Li Li2 1 0.2479 0.7470 0.7476 1
Li Li3 1 0.2991 0.0244 0.2075 1
Li Li4 1 0.4043 0.5073 0.1073 1
Li Li5 1 0.6103 0.4889 0.9051 1
Li Li6 1 0.6963 0.9711 0.7981 1
Li Li7 1 0.7501 0.2545 0.2544 1
Li Li8 1 0.8044 0.5304 0.7000 1
Li Li9 1 0.8877 0.0078 0.5905 1
Fe Fe10 1 0.0499 0.7479 0.9443 1
Fe Fe11 1 0.4452 0.7489 0.5561 1
Fe Fe12 1 0.4960 0.9917 0.9996 1
Fe Fe13 1 0.5495 0.2552 0.4457 1
Fe Fe14 1 0.9512 0.2513 0.0538 1
Fe Fe15 1 0.9990 0.5012 0.4994 1
Sb Sb16 1 0.1459 0.2521 0.8496 1
Sb Sb17 1 0.3544 0.2436 0.6518 1
Sb Sb18 1 0.6323 0.7614 0.3550 1
Sb Sb19 1 0.8582 0.7479 0.1475 1
O O20 1 0.0548 0.1317 0.7315 1
O O21 1 0.0743 0.4050 0.1637 1
O O22 1 0.1342 0.5831 0.6288 1
O O23 1 0.1450 0.8676 0.0665 1
O O24 1 0.2237 0.1298 0.5425 1
O O25 1 0.2777 0.3660 0.9600 1
O O26 1 0.3248 0.6433 0.4362 1
O O27 1 0.3654 0.9116 0.8763 1
O O28 1 0.4241 0.1366 0.3316 1
O O29 1 0.4464 0.3605 0.7724 1
O O30 1 0.5588 0.8983 0.6749 1
O O31 1 0.5604 0.6238 0.2082 1
O O32 1 0.6373 0.0870 0.1138 1
O O33 1 0.6503 0.3670 0.5867 1
O O34 1 0.7360 0.6274 0.0283 1
O O35 1 0.7673 0.8762 0.4789 1
O O36 1 0.8485 0.1328 0.9161 1
O O37 1 0.8921 0.3621 0.3885 1
O O38 1 0.9391 0.5969 0.8285 1
O O39 1 0.9847 0.8853 0.2527 1
] | 0.635 | 0.07004964147821291 |
MP | SrLaTiMnO6 | data_[Sr3La3Ti3Mn3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.6129]
_cell_length_b [5.6129]
_cell_length_c [13.6154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [SrLaTiMnO6]
_chemical_formula_sum '[Sr3 La3 Ti3 Mn3 O18]'
_cell_volume [371.4815]
_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
[
Sr Sr0 3 0.0000 0.0000 0.7502 1
La La1 3 0.0000 0.0000 0.2506 1
Ti Ti2 3 0.0000 0.0000 0.0011 1
Mn Mn3 3 0.0000 0.0000 0.5004 1
O O4 9 0.0053 0.5462 0.7486 1
O O5 9 0.1079 0.3392 0.5840 1
] | 1.369 | 0.1510204081632653 |
MP | LaBi5O9 | data_[La2Bi10O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [18.7848]
_cell_length_b [3.9659]
_cell_length_c [6.9984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LaBi5O9]
_chemical_formula_sum '[La2 Bi10 O18]'
_cell_volume [515.4877]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0076 0.5000 0.5105 1
Bi Bi1 2 0.1645 0.5000 0.9125 1
Bi Bi2 2 0.1738 0.0000 0.3852 1
Bi Bi3 2 0.3306 0.0000 0.1255 1
Bi Bi4 2 0.3372 0.5000 0.5977 1
Bi Bi5 2 0.4968 0.5000 0.0182 1
O O6 2 0.0493 0.5000 0.8903 1
O O7 2 0.0533 0.0000 0.3318 1
O O8 2 0.1397 0.5000 0.5896 1
O O9 2 0.1501 0.0000 0.0593 1
O O10 2 0.2449 0.5000 0.3093 1
O O11 2 0.3455 0.5000 0.9593 1
O O12 2 0.3573 0.0000 0.4608 1
O O13 2 0.4460 0.0000 0.1638 1
O O14 2 0.4548 0.5000 0.6395 1
] | 1.503 | 0.16580253723110866 |
MP | DyMnO3 | data_[Dy4Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8679]
_cell_length_b [7.4992]
_cell_length_c [5.3303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DyMnO3]
_chemical_formula_sum '[Dy4 Mn4 O12]'
_cell_volume [234.5568]
_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
[
Dy Dy0 4 0.0821 0.2500 0.9808 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1748 0.5568 0.2012 1
O O3 4 0.0419 0.7500 0.6190 1
] | 0.413 | 0.04555984555984556 |
MP | Eu5B3O9F | data_[Eu20B12O36F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2299]
_cell_length_b [14.1604]
_cell_length_c [9.8675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Eu5B3O9F]
_chemical_formula_sum '[Eu20 B12 O36 F4]'
_cell_volume [1010.2141]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 8 0.0289 0.6120 0.2471 1
Eu Eu1 8 0.2490 0.1198 0.1265 1
Eu Eu2 4 0.2131 0.2500 0.4804 1
B B3 8 0.1996 0.0387 0.4389 1
B B4 4 0.2178 0.2500 0.8885 1
O O5 8 0.0906 0.0903 0.3485 1
O O6 8 0.2174 0.0447 0.8965 1
O O7 8 0.2217 0.0687 0.5726 1
O O8 4 0.0547 0.2500 0.9620 1
O O9 4 0.1139 0.7500 0.4556 1
O O10 4 0.2159 0.2500 0.7467 1
F F11 4 0.1240 0.7500 0.7648 1
] | 0.109 | 0.01202426916712631 |
MP | AlPS4 | data_[Al2P2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P222]
_cell_length_a [5.7123]
_cell_length_b [5.7164]
_cell_length_c [11.4668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [16]
_chemical_formula_structural [AlPS4]
_chemical_formula_sum '[Al2 P2 S8]'
_cell_volume [374.4373]
_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 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.5000 0.0000 0.5000 1
P P2 1 0.0000 0.0000 0.5000 1
P P3 1 0.0000 0.5000 0.0000 1
S S4 4 0.1978 0.2764 0.1019 1
S S5 4 0.2236 0.1995 0.6012 1
] | 2.614 | 0.2883618312189741 |
MP | NaTiPO5 | data_[Na4Ti4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4963]
_cell_length_b [6.5478]
_cell_length_c [7.8170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaTiPO5]
_chemical_formula_sum '[Na4 Ti4 P4 O20]'
_cell_volume [383.6905]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Ti Ti1 4 0.1649 0.2500 0.2850 1
P P2 4 0.1253 0.7500 0.3923 1
O O3 8 0.1353 0.5589 0.2759 1
O O4 4 0.0536 0.2500 0.5074 1
O O5 4 0.1077 0.7500 0.8286 1
O O6 4 0.2143 0.2500 0.0207 1
] | 2.833 | 0.3125206839492554 |
MP | LiV(SiO3)2 | data_[Li8V8Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.3578]
_cell_length_b [18.2888]
_cell_length_c [8.7877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [LiV(SiO3)2]
_chemical_formula_sum '[Li8 V8 Si16 O48]'
_cell_volume [861.0825]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1204 0.1264 0.0035 1
V V1 8 0.1194 0.1248 0.6527 1
Si Si2 8 0.0465 0.7255 0.1612 1
Si Si3 8 0.2267 0.0250 0.3381 1
O O4 8 0.0456 0.6899 0.9933 1
O O5 8 0.0460 0.6842 0.6671 1
O O6 8 0.0512 0.5519 0.2203 1
O O7 8 0.1882 0.1958 0.2353 1
O O8 8 0.2117 0.5637 0.4996 1
O O9 8 0.2199 0.5658 0.8340 1
] | 2.187 | 0.24125758411472698 |
Subsets and Splits