Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | YH3(CO2)3 | data_[Y3H9C9O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
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 [R3m]
_cell_length_a [10.5013]
_cell_length_b [10.5013]
_cell_length_c [3.9951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [YH3(CO2)3]
_chemical_formula_sum '[Y3 H9 C9 O18]'
_cell_volume [381.5411]
_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
[
Y Y0 3 0.0000 0.0000 0.0008 1
H H1 9 0.1720 0.8280 0.1949 1
C C2 9 0.0258 0.5129 0.1247 1
O O3 9 0.0842 0.1684 0.5080 1
O O4 9 0.2016 0.7984 0.6875 1
] | 3.691 | 0.138 | 0.5981 | 0.1185 |
MP | Rb2Cr3O10 | data_[Rb16Cr24O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.4848]
_cell_length_b [19.2582]
_cell_length_c [11.6718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Rb2Cr3O10]
_chemical_formula_sum '[Rb16 Cr24 O80]'
_cell_volume [2131.9859]
_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
[
Rb Rb0 8 0.1523 0.0839 0.4522 1
Rb Rb1 8 0.2187 0.6824 0.7755 1
Cr Cr2 8 0.0099 0.5261 0.6940 1
Cr Cr3 8 0.0116 0.2329 0.0040 1
Cr Cr4 8 0.2081 0.1122 0.1282 1
O O5 8 0.0088 0.5570 0.8240 1
O O6 8 0.0245 0.2403 0.3720 1
O O7 8 0.0543 0.2054 0.5935 1
O O8 8 0.0807 0.0623 0.1967 1
O O9 8 0.1099 0.5742 0.6130 1
O O10 8 0.1357 0.1607 0.0168 1
O O11 8 0.1490 0.7079 0.4700 1
O O12 8 0.1503 0.0237 0.8557 1
O O13 8 0.1676 0.5647 0.0761 1
O O14 8 0.2289 0.6635 0.2240 1
] | 2.039 | 0.022 | 0.4594 | 0.0285 |
MP | BaTiF6 | data_[Ba3Ti3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.5353]
_cell_length_b [7.5353]
_cell_length_c [7.3543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaTiF6]
_chemical_formula_sum '[Ba3 Ti3 F18]'
_cell_volume [361.6350]
_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 0.0000 1
Ti Ti1 3 0.0000 0.0000 0.5000 1
F F2 18 0.1019 0.5509 0.3217 1
] | 4.324 | 0.0 | 0.637 | 0.0 |
MP | MnCu3(SeO3)4 | data_[Mn1Cu3Se4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cu 1.9000 1.3500 0.8200
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 [5.3483]
_cell_length_b [6.0781]
_cell_length_c [7.5543]
_cell_angle_alpha [90.4728]
_cell_angle_beta [91.0259]
_cell_angle_gamma [91.2734]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnCu3(SeO3)4]
_chemical_formula_sum '[Mn1 Cu3 Se4 O12]'
_cell_volume [245.4598]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.5000 0.0000 0.0000 1
Cu Cu1 1 0.0000 0.5000 0.0000 1
Cu Cu2 1 0.0000 0.5000 0.5000 1
Cu Cu3 1 0.5000 0.0000 0.5000 1
Se Se4 2 0.0022 0.9592 0.7454 1
Se Se5 2 0.4985 0.5357 0.2531 1
O O6 2 0.1025 0.7955 0.5714 1
O O7 2 0.1085 0.8030 0.9266 1
O O8 2 0.1668 0.5751 0.2476 1
O O9 2 0.3265 0.0755 0.2555 1
O O10 2 0.3913 0.3097 0.9216 1
O O11 2 0.3987 0.2947 0.5719 1
] | 0.104 | 0.051 | 0.0663 | 0.0552 |
MP | Sb8O11F2 | data_[Sb16O22F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5151]
_cell_length_b [4.2442]
_cell_length_c [18.1702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb8O11F2]
_chemical_formula_sum '[Sb16 O22 F4]'
_cell_volume [810.7719]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0643 0.6873 0.4269 1
Sb Sb1 4 0.1429 0.5156 0.7550 1
Sb Sb2 4 0.3354 0.2210 0.5069 1
Sb Sb3 4 0.3647 0.0516 0.6931 1
O O4 4 0.1567 0.0038 0.3655 1
O O5 4 0.2036 0.0353 0.7549 1
O O6 4 0.2217 0.5884 0.4855 1
O O7 4 0.2582 0.0912 0.6016 1
O O8 4 0.3221 0.5389 0.7196 1
O O9 2 0.0000 0.0000 0.5000 1
F F10 4 0.4581 0.0173 0.0698 1
] | 2.223 | 0.076 | 0.4788 | 0.0752 |
MP | K2Cd3S4 | data_[K8Cd12S16]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.0786]
_cell_length_b [10.4180]
_cell_length_c [6.7517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2Cd3S4]
_chemical_formula_sum '[K8 Cd12 S16]'
_cell_volume [990.2778]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
K K1 4 0.0305 0.7500 0.5153 1
Cd Cd2 8 0.2485 0.5930 0.8453 1
Cd Cd3 4 0.2040 0.2500 0.7849 1
S S4 8 0.1361 0.0330 0.6267 1
S S5 4 0.1429 0.7500 0.0739 1
S S6 4 0.1462 0.2500 0.1386 1
] | 1.902 | 0.0 | 0.4441 | 0.0 |
MP | K2Sr(NbCl3)6 | data_[K6Sr3Nb18Cl54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.5288]
_cell_length_b [9.5288]
_cell_length_c [26.5148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K2Sr(NbCl3)6]
_chemical_formula_sum '[K6 Sr3 Nb18 Cl54]'
_cell_volume [2084.9630]
_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 0.2217 1
Sr Sr1 3 -0.0000 0.0000 0.5000 1
Nb Nb2 18 0.0285 0.8375 0.0452 1
Cl Cl3 18 0.0332 0.8100 0.8928 1
Cl Cl4 18 0.0403 0.7644 0.4368 1
Cl Cl5 18 0.0754 0.8240 0.6666 1
] | 1.069 | 0.0 | 0.3271 | 0.0 |
MP | Sr3Nd2(BO3)4 | data_[Sr12Nd8B16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.3895]
_cell_length_b [8.8774]
_cell_length_c [16.7246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Sr3Nd2(BO3)4]
_chemical_formula_sum '[Sr12 Nd8 B16 O48]'
_cell_volume [1097.1196]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0369 0.6705 0.2083 1
Sr Sr1 4 0.1769 0.1492 0.9135 1
Sr Sr2 4 0.1929 0.1487 0.1621 1
Nd Nd3 4 0.0283 0.6711 0.8705 1
Nd Nd4 4 0.1845 0.0336 0.5407 1
B B5 4 0.0145 0.6287 0.5349 1
B B6 4 0.1615 0.9367 0.7480 1
B B7 4 0.1735 0.9517 0.3328 1
B B8 4 0.2206 0.8541 0.0386 1
O O9 4 0.0391 0.4470 0.9649 1
O O10 4 0.0490 0.4265 0.1075 1
O O11 4 0.0803 0.7947 0.7487 1
O O12 4 0.1057 0.8072 0.3335 1
O O13 4 0.1124 0.0585 0.3884 1
O O14 4 0.1154 0.0363 0.6881 1
O O15 4 0.1162 0.7598 0.5314 1
O O16 4 0.1350 0.9913 0.0396 1
O O17 4 0.1896 0.4941 0.7807 1
O O18 4 0.2080 0.4699 0.3054 1
O O19 4 0.2303 0.2789 0.6072 1
O O20 4 0.2498 0.7786 0.9664 1
] | 4.61 | 0.003 | 0.6529 | 0.0058 |
MP | P | data_[P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.8735]
_cell_length_b [7.8735]
_cell_length_c [7.8735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [P]
_chemical_formula_sum '[P4]'
_cell_volume [488.1015]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0000 0.0000 0.0000 1
] | 2.003 | 3.518 | 0.4555 | 0.8459 |
MP | NdNbO4 | data_[Nd4Nb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.4270]
_cell_length_b [11.5132]
_cell_length_c [5.2798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.5723]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NdNbO4]
_chemical_formula_sum '[Nd4 Nb4 O16]'
_cell_volume [332.4690]
_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
[
Nd Nd0 4 0.0000 0.3727 0.7500 1
Nb Nb1 4 0.0000 0.1120 0.2500 1
O O2 8 0.1550 0.2082 0.1585 1
O O3 8 0.2471 0.0345 0.6819 1
] | 3.659 | 0.0 | 0.596 | 0.0 |
MP | Ca5As3HO13 | data_[Ca10As6H2O26]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.9224]
_cell_length_b [9.9224]
_cell_length_c [7.0085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Ca5As3HO13]
_chemical_formula_sum '[Ca10 As6 H2 O26]'
_cell_volume [597.5679]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0083 0.7581 0.7509 1
Ca Ca1 2 0.3333 0.6667 0.0020 1
Ca Ca2 2 0.3333 0.6667 0.4987 1
As As3 6 0.0271 0.3982 0.7514 1
H H4 2 0.0000 0.0000 0.4253 1
O O5 6 0.0895 0.3364 0.5587 1
O O6 6 0.0917 0.3413 0.9463 1
O O7 6 0.1315 0.5999 0.7493 1
O O8 6 0.1696 0.6741 0.2512 1
O O9 2 0.0000 0.0000 0.2858 1
] | 3.905 | 0.0 | 0.6119 | 0.0 |
MP | Fe2O3 | data_[Fe32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6476]
_cell_length_b [10.3750]
_cell_length_c [10.9354]
_cell_angle_alpha [89.3078]
_cell_angle_beta [86.1827]
_cell_angle_gamma [88.1522]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe2O3]
_chemical_formula_sum '[Fe32 O48]'
_cell_volume [978.3696]
_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
[
Fe Fe0 1 0.0507 0.9726 0.7555 1
Fe Fe1 1 0.0574 0.5950 0.7596 1
Fe Fe2 1 0.0742 0.0728 0.0818 1
Fe Fe3 1 0.1014 0.6387 0.2615 1
Fe Fe4 1 0.1643 0.3609 0.0686 1
Fe Fe5 1 0.1951 0.2744 0.7979 1
Fe Fe6 1 0.2389 0.9381 0.2913 1
Fe Fe7 1 0.2758 0.8052 0.9935 1
Fe Fe8 1 0.3127 0.5344 0.4728 1
Fe Fe9 1 0.3220 0.2325 0.3832 1
Fe Fe10 1 0.3427 0.5234 0.8833 1
Fe Fe11 1 0.3620 0.7856 0.5388 1
Fe Fe12 1 0.3630 0.0495 0.9314 1
Fe Fe13 1 0.3834 0.0494 0.5967 1
Fe Fe14 1 0.4632 0.5447 0.1761 1
Fe Fe15 1 0.5327 0.2701 0.0944 1
Fe Fe16 1 0.5512 0.2420 0.7862 1
Fe Fe17 1 0.5827 0.7918 0.1935 1
Fe Fe18 1 0.5840 0.4988 0.6827 1
Fe Fe19 1 0.6521 0.9023 0.4262 1
Fe Fe20 1 0.6980 0.2442 0.4775 1
Fe Fe21 1 0.6985 0.9193 0.9679 1
Fe Fe22 1 0.6994 0.5286 0.9283 1
Fe Fe23 1 0.7125 0.5696 0.4252 1
Fe Fe24 1 0.7613 0.8562 0.6645 1
Fe Fe25 1 0.7702 0.0314 0.2069 1
Fe Fe26 1 0.8285 0.3655 0.1912 1
Fe Fe27 1 0.8717 0.2844 0.7030 1
Fe Fe28 1 0.9320 0.6643 0.0483 1
Fe Fe29 1 0.9832 0.0670 0.4379 1
Fe Fe30 1 0.9969 0.7418 0.5119 1
Fe Fe31 1 0.9987 0.4188 0.5072 1
O O32 1 0.0112 0.2578 0.1501 1
O O33 1 0.0265 0.0269 0.2655 1
O O34 1 0.0301 0.1633 0.7550 1
O O35 1 0.0314 0.4193 0.6836 1
O O36 1 0.0967 0.7470 0.1124 1
O O37 1 0.1372 0.7885 0.3686 1
O O38 1 0.1460 0.4262 0.8966 1
O O39 1 0.1603 0.9517 0.9069 1
O O40 1 0.1868 0.6441 0.5831 1
O O41 1 0.2113 0.1972 0.9728 1
O O42 1 0.2156 0.6758 0.8632 1
O O43 1 0.2187 0.3715 0.4757 1
O O44 1 0.2242 0.0717 0.4303 1
O O45 1 0.2342 0.9232 0.6459 1
O O46 1 0.2726 0.9725 0.1147 1
O O47 1 0.2899 0.5463 0.2988 1
O O48 1 0.3662 0.1376 0.7551 1
O O49 1 0.3668 0.2671 0.2174 1
O O50 1 0.3694 0.4448 0.0446 1
O O51 1 0.4053 0.3922 0.7466 1
O O52 1 0.4145 0.7103 0.1077 1
O O53 1 0.4459 0.8657 0.3650 1
O O54 1 0.4790 0.1944 0.4933 1
O O55 1 0.4826 0.8928 0.9140 1
O O56 1 0.5014 0.5898 0.5372 1
O O57 1 0.5410 0.1685 0.9484 1
O O58 1 0.5464 0.6032 0.8276 1
O O59 1 0.5577 0.9187 0.5976 1
O O60 1 0.5893 0.9726 0.1305 1
O O61 1 0.6118 0.6232 0.2790 1
O O62 1 0.6580 0.4393 0.0869 1
O O63 1 0.6977 0.1854 0.6580 1
O O64 1 0.7095 0.2060 0.1744 1
O O65 1 0.7106 0.3773 0.8155 1
O O66 1 0.7262 0.3859 0.3520 1
O O67 1 0.7269 0.7395 0.0408 1
O O68 1 0.7519 0.0738 0.3951 1
O O69 1 0.7551 0.4433 0.5720 1
O O70 1 0.7576 0.7487 0.4941 1
O O71 1 0.7680 0.8607 0.2716 1
O O72 1 0.8259 0.9303 0.8104 1
O O73 1 0.8774 0.0063 0.0474 1
O O74 1 0.9027 0.5809 0.8981 1
O O75 1 0.9116 0.7083 0.6825 1
O O76 1 0.9355 0.2410 0.5022 1
O O77 1 0.9409 0.9363 0.5673 1
O O78 1 0.9627 0.5743 0.4082 1
O O79 1 0.9857 0.5125 0.1533 1
] | 0.283 | 0.274 | 0.1389 | 0.1958 |
MP | Ba3Mo2(NO3)2 | data_[Ba9Mo6N6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0942]
_cell_length_b [6.0942]
_cell_length_c [21.6443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba3Mo2(NO3)2]
_chemical_formula_sum '[Ba9 Mo6 N6 O18]'
_cell_volume [696.1648]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.2016 1
Ba Ba1 3 0.0000 0.0000 0.0000 1
Mo Mo2 6 0.0000 0.0000 0.4065 1
N N3 6 0.0000 0.0000 0.3258 1
O O4 18 0.0003 0.5002 0.7678 1
] | 3.169 | 0.016 | 0.5613 | 0.0221 |
MP | Na8Al6Si6SO28 | data_[Na8Al6Si6S1O28]
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
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P23]
_cell_length_a [9.1674]
_cell_length_b [9.1674]
_cell_length_c [9.1674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [195]
_chemical_formula_structural [Na8Al6Si6SO28]
_chemical_formula_sum '[Na8 Al6 Si6 S1 O28]'
_cell_volume [770.4425]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1931 0.1931 0.1931 1
Na Na1 4 0.2414 0.2414 0.7586 1
Al Al2 6 0.0000 0.2505 0.5000 1
Si Si3 6 0.0000 0.5000 0.2496 1
S S4 1 0.0000 0.0000 0.0000 1
O O5 12 0.0447 0.3576 0.6523 1
O O6 12 0.1424 0.4536 0.1517 1
O O7 4 0.0940 0.0940 0.9060 1
] | 4.036 | 0.0 | 0.62 | 0.0 |
MP | ScH3Br3N | data_[Sc4H12Br12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6662]
_cell_length_b [9.7848]
_cell_length_c [9.9031]
_cell_angle_alpha [72.7950]
_cell_angle_beta [76.7329]
_cell_angle_gamma [80.8065]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScH3Br3N]
_chemical_formula_sum '[Sc4 H12 Br12 N4]'
_cell_volume [687.2909]
_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
[
Sc Sc0 2 0.0786 0.6952 0.9404 1
Sc Sc1 2 0.3977 0.8079 0.5524 1
H H2 2 0.2222 0.2605 0.5082 1
H H3 2 0.2399 0.7602 0.1458 1
H H4 2 0.2462 0.9003 0.0036 1
H H5 2 0.2982 0.2609 0.6504 1
H H6 2 0.3120 0.4019 0.5090 1
H H7 2 0.3957 0.7595 0.0011 1
Br Br8 2 0.0922 0.9144 0.7023 1
Br Br9 2 0.0982 0.4602 0.1606 1
Br Br10 2 0.2054 0.1813 0.9361 1
Br Br11 2 0.2379 0.6856 0.4269 1
Br Br12 2 0.3954 0.5909 0.7910 1
Br Br13 2 0.4155 0.0473 0.3357 1
N N14 2 0.2621 0.7895 0.0349 1
N N15 2 0.3252 0.2912 0.5394 1
] | 3.143 | 0.0 | 0.5593 | 0.0 |
MP | Fe2P2O7 | data_[Fe2P2O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5766]
_cell_length_b [5.2991]
_cell_length_c [5.6240]
_cell_angle_alpha [103.4998]
_cell_angle_beta [98.6071]
_cell_angle_gamma [99.2200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe2P2O7]
_chemical_formula_sum '[Fe2 P2 O7]'
_cell_volume [128.4008]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.4810 0.8241 0.2018 1
P P1 2 0.0912 0.2872 0.2885 1
O O2 2 0.2118 0.8799 0.8691 1
O O3 2 0.2736 0.4397 0.1409 1
O O4 2 0.2773 0.1244 0.4206 1
O O5 1 0.0000 0.5000 0.5000 1
] | 0.874 | 0.0 | 0.291 | 0.0 |
MP | LaTmS3 | data_[La12Tm12S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.4841]
_cell_length_b [3.9998]
_cell_length_c [21.4322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaTmS3]
_chemical_formula_sum '[La12 Tm12 S36]'
_cell_volume [1413.0835]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1591 0.2500 0.2454 1
La La1 4 0.1700 0.7500 0.5871 1
La La2 4 0.1939 0.2500 0.9208 1
Tm Tm3 4 0.0568 0.7500 0.0690 1
Tm Tm4 4 0.0659 0.2500 0.4203 1
Tm Tm5 4 0.0950 0.2500 0.7496 1
S S6 4 0.0364 0.7500 0.6822 1
S S7 4 0.0426 0.2500 0.5521 1
S S8 4 0.0512 0.7500 0.1931 1
S S9 4 0.0592 0.7500 0.9421 1
S S10 4 0.1458 0.7500 0.3515 1
S S11 4 0.1586 0.2500 0.0631 1
S S12 4 0.1761 0.7500 0.8151 1
S S13 4 0.2086 0.2500 0.4826 1
S S14 4 0.2301 0.2500 0.6785 1
] | 1.133 | 0.025 | 0.3381 | 0.0315 |
MP | K2SiO3 | data_[K24Si12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3303]
_cell_length_b [13.2689]
_cell_length_c [15.9519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9149]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2SiO3]
_chemical_formula_sum '[K24 Si12 O36]'
_cell_volume [1274.9341]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0520 0.1658 0.0124 1
K K1 4 0.1403 0.0121 0.2146 1
K K2 4 0.2246 0.0825 0.4743 1
K K3 4 0.3775 0.1828 0.7024 1
K K4 4 0.4048 0.6307 0.1356 1
K K5 4 0.4973 0.5994 0.5817 1
Si Si6 4 0.0413 0.7369 0.7073 1
Si Si7 4 0.2281 0.6426 0.8913 1
Si Si8 4 0.3410 0.6355 0.3597 1
O O9 4 0.0330 0.6617 0.7924 1
O O10 4 0.1024 0.6282 0.9646 1
O O11 4 0.1568 0.6551 0.2581 1
O O12 4 0.2088 0.6876 0.6592 1
O O13 4 0.2110 0.2418 0.3533 1
O O14 4 0.2318 0.5604 0.4149 1
O O15 4 0.3797 0.7498 0.9090 1
O O16 4 0.3935 0.5522 0.8825 1
O O17 4 0.4232 0.1023 0.1513 1
] | 3.935 | 0.0 | 0.6137 | 0.0 |
MP | RbPS3 | data_[Rb4P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [7.2044]
_cell_length_b [9.0273]
_cell_length_c [9.4785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [RbPS3]
_chemical_formula_sum '[Rb4 P4 S12]'
_cell_volume [616.4498]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2417 0.5000 1
P P1 4 0.0000 0.5000 0.1570 1
S S2 8 0.2359 0.5000 0.2643 1
S S3 4 0.0000 0.3262 0.0000 1
] | 1.838 | 0.0 | 0.4367 | 0.0 |
MP | GdTlSe2 | data_[Gd3Tl3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2431]
_cell_length_b [4.2431]
_cell_length_c [23.3371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [GdTlSe2]
_chemical_formula_sum '[Gd3 Tl3 Se6]'
_cell_volume [363.8640]
_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
[
Gd Gd0 3 -0.0000 -0.0000 0.5000 1
Tl Tl1 3 0.0000 0.0000 0.0000 1
Se Se2 6 0.0000 0.0000 0.2351 1
] | 0.444 | 0.0 | 0.1895 | 0.0 |
MP | TlIn3Se4 | data_[Tl2In6Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I422]
_cell_length_a [8.2575]
_cell_length_b [8.2575]
_cell_length_c [6.9491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [97]
_chemical_formula_structural [TlIn3Se4]
_chemical_formula_sum '[Tl2 In6 Se8]'
_cell_volume [473.8353]
_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 2 0.0000 0.0000 0.0000 1
In In1 4 0.0000 0.5000 0.0000 1
In In2 2 0.0000 0.0000 0.5000 1
Se Se3 8 0.1713 0.6713 0.2500 1
] | 0.377 | 0.04 | 0.1696 | 0.0456 |
MP | In7GeIrO8 | data_[In28Ge4Ir4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.3060]
_cell_length_b [10.3060]
_cell_length_c [10.3060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [In7GeIrO8]
_chemical_formula_sum '[In28 Ge4 Ir4 O32]'
_cell_volume [1094.6524]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 24 0.0000 0.0000 0.2500 1
In In1 4 0.2500 0.2500 0.2500 1
Ge Ge2 4 0.2500 0.2500 0.7500 1
Ir Ir3 4 0.0000 0.0000 0.0000 1
O O4 16 0.1297 0.3703 0.1297 1
O O5 16 0.1490 0.3510 0.8510 1
] | 0.41 | 0.0 | 0.1796 | 0.0 |
MP | W7(OF5)6 | data_[W7O6F30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
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 [9.2791]
_cell_length_b [9.4905]
_cell_length_c [9.5320]
_cell_angle_alpha [115.5057]
_cell_angle_beta [100.2131]
_cell_angle_gamma [99.9102]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [W7(OF5)6]
_chemical_formula_sum '[W7 O6 F30]'
_cell_volume [715.8437]
_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
[
W W0 2 0.2283 0.7579 0.7589 1
W W1 2 0.2447 0.0756 0.3946 1
W W2 2 0.2484 0.3970 0.0836 1
W W3 1 0.0000 0.0000 0.0000 1
O O4 2 0.0800 0.2136 0.0226 1
O O5 2 0.1181 0.9118 0.8513 1
O O6 2 0.1689 0.0472 0.1806 1
F F7 2 0.0476 0.5887 0.6859 1
F F8 2 0.0605 0.9230 0.3519 1
F F9 2 0.1295 0.5440 0.1387 1
F F10 2 0.1529 0.2461 0.4740 1
F F11 2 0.1807 0.7581 0.5587 1
F F12 2 0.2032 0.3713 0.8721 1
F F13 2 0.2761 0.7559 0.9591 1
F F14 2 0.2944 0.4269 0.2972 1
F F15 2 0.3013 0.0987 0.6044 1
F F16 2 0.3336 0.6011 0.6816 1
F F17 2 0.3382 0.9071 0.3196 1
F F18 2 0.3687 0.2502 0.0292 1
F F19 2 0.4082 0.9251 0.8289 1
F F20 2 0.4248 0.5662 0.1471 1
F F21 2 0.4287 0.2260 0.4366 1
] | 3.489 | 0.015 | 0.5844 | 0.021 |
MP | Bi4(TeSe)3 | data_[Bi12Te9Se9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3049]
_cell_length_b [4.3049]
_cell_length_c [62.0113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Bi4(TeSe)3]
_chemical_formula_sum '[Bi12 Te9 Se9]'
_cell_volume [995.2559]
_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
[
Bi Bi0 3 0.0000 0.0000 0.1952 1
Bi Bi1 3 0.0000 0.0000 0.3038 1
Bi Bi2 3 0.0000 0.0000 0.6979 1
Bi Bi3 3 0.0000 0.0000 0.8014 1
Te Te4 3 0.0000 0.0000 0.3935 1
Te Te5 3 0.0000 0.0000 0.6081 1
Te Te6 3 0.0000 0.0000 0.8909 1
Se Se7 3 0.0000 0.0000 0.0006 1
Se Se8 3 0.0000 0.0000 0.1104 1
Se Se9 3 0.0000 0.0000 0.4982 1
] | 0.365 | 0.004 | 0.1659 | 0.0073 |
MP | K3VPCO7 | data_[K6V2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6982]
_cell_length_b [6.9991]
_cell_length_c [9.6896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K3VPCO7]
_chemical_formula_sum '[K6 V2 P2 C2 O14]'
_cell_volume [386.4450]
_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 0.2564 0.5102 0.2133 1
K K1 2 0.2418 0.2500 0.5725 1
V V2 2 0.2376 0.7500 0.8483 1
P P3 2 0.2688 0.2500 0.9176 1
C C4 2 0.2578 0.7500 0.5792 1
O O5 4 0.2369 0.0695 0.8244 1
O O6 2 0.0584 0.7500 0.6469 1
O O7 2 0.0860 0.2500 0.0360 1
O O8 2 0.2646 0.7500 0.4464 1
O O9 2 0.4502 0.7500 0.6542 1
O O10 2 0.4777 0.7500 0.0216 1
] | 2.526 | 0.011 | 0.5079 | 0.0164 |
MP | Li2V5(PO4)4 | data_[Li2V5P4O16]
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
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 [5.2562]
_cell_length_b [8.1079]
_cell_length_c [8.2731]
_cell_angle_alpha [109.8261]
_cell_angle_beta [92.4274]
_cell_angle_gamma [100.8790]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2V5(PO4)4]
_chemical_formula_sum '[Li2 V5 P4 O16]'
_cell_volume [323.5460]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3680 0.9269 0.6993 1
V V1 2 0.0909 0.2503 0.7741 1
V V2 2 0.3520 0.5900 0.3189 1
V V3 1 0.0000 0.0000 0.0000 1
P P4 2 0.1481 0.2063 0.4314 1
P P5 2 0.3903 0.7059 0.9599 1
O O6 2 0.0828 0.0303 0.2702 1
O O7 2 0.1048 0.7644 0.4791 1
O O8 2 0.2555 0.6938 0.1212 1
O O9 2 0.2745 0.8306 0.8871 1
O O10 2 0.2778 0.3631 0.3834 1
O O11 2 0.3113 0.2170 0.9807 1
O O12 2 0.3397 0.1763 0.5665 1
O O13 2 0.3473 0.5130 0.8235 1
] | 2.391 | 0.063 | 0.4953 | 0.0651 |
MP | Sb4H8C2S7N | data_[Sb32H64C16S56N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [10.1111]
_cell_length_b [11.8508]
_cell_length_c [26.3488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Sb4H8C2S7N]
_chemical_formula_sum '[Sb32 H64 C16 S56 N8]'
_cell_volume [3157.2155]
_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
[
Sb Sb0 16 0.1964 0.0995 0.1801 1
Sb Sb1 8 0.0000 0.0343 0.6113 1
Sb Sb2 8 0.0000 0.1362 0.7561 1
H H3 16 0.1100 0.1562 0.0018 1
H H4 16 0.1473 0.0458 0.9568 1
H H5 16 0.2047 0.3134 0.4460 1
H H6 8 0.0000 0.1198 0.8991 1
H H7 8 0.0000 0.2478 0.9237 1
C C8 16 0.1243 0.1355 0.9616 1
S S9 16 0.1813 0.1015 0.4025 1
S S10 16 0.1830 0.3876 0.3199 1
S S11 8 0.0000 0.0572 0.2745 1
S S12 8 0.0000 0.0796 0.5170 1
S S13 8 0.0000 0.1365 0.1243 1
N N14 8 0.0000 0.1625 0.9335 1
] | 1.22 | 0.04 | 0.3523 | 0.0456 |
MP | Pr(BrO2)3 | data_[Pr2Br6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.4507]
_cell_length_b [7.5367]
_cell_length_c [10.5257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6917]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Pr(BrO2)3]
_chemical_formula_sum '[Pr2 Br6 O12]'
_cell_volume [490.1645]
_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
[
Pr Pr0 2 0.5000 0.3639 0.7500 1
Br Br1 4 0.3486 0.2818 0.0311 1
Br Br2 2 0.0000 0.3485 0.2500 1
O O3 4 0.0559 0.0943 0.7108 1
O O4 4 0.1628 0.4843 0.1832 1
O O5 4 0.4947 0.1887 0.9213 1
] | 0.763 | 0.37 | 0.2681 | 0.2415 |
MP | ZnP3H16C3NO12 | data_[Zn4P12H64C12N4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2986]
_cell_length_b [16.3642]
_cell_length_c [9.8412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnP3H16C3NO12]
_chemical_formula_sum '[Zn4 P12 H64 C12 N4 O48]'
_cell_volume [1353.3478]
_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
[
Zn Zn0 4 0.4572 0.7093 0.3297 1
P P1 4 0.0561 0.5366 0.7799 1
P P2 4 0.1770 0.2157 0.4897 1
P P3 4 0.4594 0.6197 0.6185 1
H H4 4 0.0277 0.1679 0.9212 1
H H5 4 0.0526 0.1752 0.6473 1
H H6 4 0.0759 0.0966 0.2649 1
H H7 4 0.1429 0.6664 0.1672 1
H H8 4 0.1574 0.0480 0.5759 1
H H9 4 0.2035 0.5246 0.2988 1
H H10 4 0.2190 0.6105 0.0838 1
H H11 4 0.2223 0.0682 0.8967 1
H H12 4 0.2298 0.6817 0.8314 1
H H13 4 0.2346 0.5831 0.6304 1
H H14 4 0.2544 0.2010 0.7610 1
H H15 4 0.3098 0.7317 0.9905 1
H H16 4 0.3172 0.1168 0.2038 1
H H17 4 0.4007 0.1673 0.3533 1
H H18 4 0.4094 0.5031 0.2511 1
H H19 4 0.4121 0.0739 0.6241 1
C C20 4 0.1621 0.0389 0.7865 1
C C21 4 0.1746 0.1686 0.6587 1
C C22 4 0.3905 0.0621 0.7236 1
N N23 4 0.2164 0.0794 0.6791 1
O O24 4 0.0554 0.1716 0.3527 1
O O25 4 0.0873 0.0450 0.2109 1
O O26 4 0.1063 0.6079 0.7079 1
O O27 4 0.1205 0.1948 0.0064 1
O O28 4 0.1310 0.5351 0.9505 1
O O29 4 0.2438 0.6549 0.1593 1
O O30 4 0.2923 0.7302 0.8848 1
O O31 4 0.3068 0.5646 0.5842 1
O O32 4 0.3459 0.2178 0.5023 1
O O33 4 0.4201 0.1386 0.2741 1
O O34 4 0.4372 0.7042 0.6694 1
O O35 4 0.4991 0.1165 0.0147 1
] | 5.092 | 0.107 | 0.6777 | 0.0978 |
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 | 0.02 | 0.04 | 0.0264 |
MP | Zr2N2O | data_[Zr12N12O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5100]
_cell_length_b [7.0788]
_cell_length_c [9.8854]
_cell_angle_alpha [76.6175]
_cell_angle_beta [89.9733]
_cell_angle_gamma [89.8329]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr2N2O]
_chemical_formula_sum '[Zr12 N12 O6]'
_cell_volume [375.1004]
_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
[
Zr Zr0 1 0.2043 0.3834 0.6627 1
Zr Zr1 1 0.2310 0.3919 0.3290 1
Zr Zr2 1 0.2381 0.3977 0.9936 1
Zr Zr3 1 0.2907 0.8470 0.0868 1
Zr Zr4 1 0.2966 0.8453 0.4197 1
Zr Zr5 1 0.3039 0.8469 0.7530 1
Zr Zr6 1 0.6927 0.1275 0.2064 1
Zr Zr7 1 0.7154 0.1107 0.8763 1
Zr Zr8 1 0.7164 0.1077 0.5433 1
Zr Zr9 1 0.7897 0.6586 0.1184 1
Zr Zr10 1 0.7995 0.6540 0.4511 1
Zr Zr11 1 0.8042 0.6524 0.7859 1
N N12 1 0.0726 0.6885 0.2785 1
N N13 1 0.0752 0.6887 0.6120 1
N N14 1 0.0763 0.6921 0.9471 1
N N15 1 0.4536 0.1343 0.0339 1
N N16 1 0.4559 0.1330 0.3779 1
N N17 1 0.4618 0.1379 0.7046 1
N N18 1 0.4731 0.4808 0.1493 1
N N19 1 0.5709 0.8197 0.2568 1
N N20 1 0.5766 0.8094 0.9260 1
N N21 1 0.5775 0.8072 0.5937 1
N N22 1 0.9572 0.3618 0.4990 1
N N23 1 0.9610 0.3625 0.8361 1
O O24 1 0.4448 0.5095 0.4746 1
O O25 1 0.4489 0.5067 0.8085 1
O O26 1 0.9401 0.9969 0.0651 1
O O27 1 0.9460 0.9967 0.3913 1
O O28 1 0.9524 0.9940 0.7291 1
O O29 1 0.9735 0.3574 0.1666 1
] | 1.186 | 0.059 | 0.3468 | 0.0618 |
MP | KGeNO | data_[K4Ge4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.8105]
_cell_length_b [8.1922]
_cell_length_c [5.2912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [KGeNO]
_chemical_formula_sum '[K4 Ge4 N4 O4]'
_cell_volume [251.8643]
_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 0.0440 0.6389 0.0229 1
Ge Ge1 4 0.0902 0.0947 0.9936 1
N N2 4 0.1268 0.0424 0.6483 1
O O3 4 0.0274 0.3033 0.0273 1
] | 2.682 | 0.0 | 0.5219 | 0.0 |
MP | Li2VOF4 | data_[Li8V4O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.7445]
_cell_length_b [3.7353]
_cell_length_c [14.7081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7993]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li2VOF4]
_chemical_formula_sum '[Li8 V4 O4 F16]'
_cell_volume [370.4967]
_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 0.0572 0.5000 0.1353 1
Li Li1 1 0.1881 0.5000 0.7447 1
Li Li2 1 0.3125 0.0000 0.2431 1
Li Li3 1 0.4352 0.0000 0.6322 1
Li Li4 1 0.5735 0.5000 0.3574 1
Li Li5 1 0.6763 0.5000 0.7705 1
Li Li6 1 0.8254 0.0000 0.2658 1
Li Li7 1 0.9430 0.0000 0.8711 1
V V8 1 0.1232 0.5000 0.4320 1
V V9 1 0.4026 0.0000 0.9320 1
V V10 1 0.5975 0.5000 0.0668 1
V V11 1 0.8912 0.0000 0.5725 1
O O12 1 0.3330 0.5000 0.4908 1
O O13 1 0.4481 0.5000 0.9502 1
O O14 1 0.5535 0.0000 0.0458 1
O O15 1 0.9302 0.5000 0.5485 1
F F16 1 0.0459 0.0000 0.4412 1
F F17 1 0.0557 0.0000 0.1879 1
F F18 1 0.1366 0.0000 0.6408 1
F F19 1 0.1539 0.0000 0.9803 1
F F20 1 0.2522 0.5000 0.3144 1
F F21 1 0.2554 0.0000 0.8181 1
F F22 1 0.3644 0.5000 0.1376 1
F F23 1 0.4474 0.5000 0.6930 1
F F24 1 0.5582 0.0000 0.3084 1
F F25 1 0.6347 0.0000 0.8569 1
F F26 1 0.6416 0.0000 0.5186 1
F F27 1 0.7437 0.5000 0.1784 1
F F28 1 0.7607 0.0000 0.6813 1
F F29 1 0.8460 0.5000 0.0168 1
F F30 1 0.8694 0.5000 0.3545 1
F F31 1 0.9438 0.5000 0.8128 1
] | 0.967 | 0.098 | 0.3088 | 0.0914 |
MP | Ba3Fe10SnO20 | data_[Ba6Fe20Sn2O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.2358]
_cell_length_b [12.0336]
_cell_length_c [5.3043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9353]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Fe10SnO20]
_chemical_formula_sum '[Ba6 Fe20 Sn2 O40]'
_cell_volume [985.9705]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2215 0.0000 0.2355 1
Ba Ba1 2 0.0000 0.5000 0.5000 1
Fe Fe2 8 0.1360 0.2165 0.6606 1
Fe Fe3 8 0.1430 0.3603 0.1519 1
Fe Fe4 4 0.0000 0.1294 0.0000 1
Sn Sn5 2 0.0000 0.0000 0.5000 1
O O6 8 0.0727 0.1216 0.3783 1
O O7 8 0.0796 0.2418 0.9269 1
O O8 8 0.1408 0.3586 0.5100 1
O O9 8 0.2390 0.1381 0.8254 1
O O10 4 0.0628 0.0000 0.9018 1
O O11 4 0.0994 0.5000 0.0055 1
] | 1.798 | 0.047 | 0.4319 | 0.0518 |
MP | Co(BrO3)2 | data_[Co2Br4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.3299]
_cell_length_b [5.4521]
_cell_length_c [11.2661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3676]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Co(BrO3)2]
_chemical_formula_sum '[Co2 Br4 O12]'
_cell_volume [493.3671]
_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
[
Co Co0 2 0.5000 0.0000 0.0000 1
Br Br1 2 0.2658 0.2500 0.8952 1
Br Br2 2 0.3758 0.2500 0.4458 1
O O3 2 0.1031 0.7500 0.5509 1
O O4 2 0.1766 0.7500 0.1235 1
O O5 2 0.2325 0.7500 0.6352 1
O O6 2 0.3306 0.7500 0.1529 1
O O7 2 0.4428 0.7500 0.8986 1
O O8 2 0.4578 0.7500 0.4241 1
] | 0.397 | 0.355 | 0.1757 | 0.2348 |
MP | Se2N3O8 | data_[Se2N3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1825]
_cell_length_b [6.2663]
_cell_length_c [8.5616]
_cell_angle_alpha [93.5333]
_cell_angle_beta [107.6929]
_cell_angle_gamma [118.9685]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Se2N3O8]
_chemical_formula_sum '[Se2 N3 O8]'
_cell_volume [267.6469]
_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
[
Se Se0 1 0.1712 0.5897 0.7780 1
Se Se1 1 0.8059 0.3919 0.2198 1
N N2 1 0.0069 0.0040 0.0171 1
N N3 1 0.3995 0.2014 0.5896 1
N N4 1 0.6002 0.7977 0.4002 1
O O5 1 0.0013 0.7080 0.2811 1
O O6 1 0.0226 0.2970 0.2950 1
O O7 1 0.2558 0.6139 0.9870 1
O O8 1 0.4306 0.7248 0.7181 1
O O9 1 0.5534 0.2780 0.2911 1
O O10 1 0.6344 0.2680 0.0121 1
O O11 1 0.9903 0.2724 0.7124 1
O O12 1 0.9970 0.7221 0.6985 1
] | 0.022 | 1.759 | 0.0198 | 0.6161 |
MP | K2UO4 | data_[K4U2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3630]
_cell_length_b [4.3630]
_cell_length_c [13.4423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K2UO4]
_chemical_formula_sum '[K4 U2 O8]'
_cell_volume [255.8809]
_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 0.0000 0.3477 1
U U1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.1452 1
O O3 4 0.0000 0.5000 0.0000 1
] | 1.977 | 0.0 | 0.4526 | 0.0 |
MP | Cd4Ge(SeS)3 | data_[Cd16Ge4Se12S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.0092]
_cell_length_b [7.4182]
_cell_length_c [12.9327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cd4Ge(SeS)3]
_chemical_formula_sum '[Cd16 Ge4 Se12 S12]'
_cell_volume [1173.0571]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0077 0.0773 0.0025 1
Cd Cd1 4 0.1343 0.3006 0.3381 1
Cd Cd2 4 0.3128 0.3891 0.6908 1
Cd Cd3 4 0.3390 0.1115 0.0031 1
Ge Ge4 4 0.0699 0.2276 0.7563 1
Se Se5 4 0.3237 0.2481 0.5043 1
Se Se6 4 0.3772 0.2559 0.2042 1
Se Se7 4 0.4501 0.2712 0.8848 1
S S8 4 0.1157 0.4740 0.6797 1
S S9 4 0.1381 0.0171 0.2036 1
S S10 4 0.1426 0.2668 0.9378 1
] | 1.584 | 0.013 | 0.405 | 0.0188 |
MP | LiAl(Si2O5)2 | data_[Li2Al2Si8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.7359]
_cell_length_b [5.2079]
_cell_length_c [11.8983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8377]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiAl(Si2O5)2]
_chemical_formula_sum '[Li2 Al2 Si8 O20]'
_cell_volume [441.7725]
_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 0.9997 0.2514 0.7498 1
Al Al1 2 0.9999 0.2468 0.2480 1
Si Si2 2 0.2875 0.4850 0.9950 1
Si Si3 2 0.2911 0.0122 0.6459 1
Si Si4 2 0.7090 0.4891 0.5001 1
Si Si5 2 0.7120 0.0100 0.8517 1
O O6 2 0.1300 0.4690 0.3594 1
O O7 2 0.1378 0.0262 0.2071 1
O O8 2 0.2536 0.1977 0.0372 1
O O9 2 0.2681 0.3030 0.5906 1
O O10 2 0.4961 0.4922 0.9935 1
O O11 2 0.5030 0.0222 0.2460 1
O O12 2 0.7382 0.3006 0.9075 1
O O13 2 0.7388 0.1986 0.4597 1
O O14 2 0.8618 0.4674 0.1381 1
O O15 2 0.8699 0.0266 0.2948 1
] | 5.373 | 0.003 | 0.6912 | 0.0058 |
MP | TiSiC7NCl3 | data_[Ti4Si4C28N4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8535]
_cell_length_b [16.4965]
_cell_length_c [10.1169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4338]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiSiC7NCl3]
_chemical_formula_sum '[Ti4 Si4 C28 N4 Cl12]'
_cell_volume [1309.5116]
_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 0.0327 0.0422 0.1763 1
Si Si1 4 0.3627 0.6326 0.2636 1
C C2 4 0.1908 0.7278 0.2495 1
C C3 4 0.2202 0.6985 0.1291 1
C C4 4 0.2264 0.1161 0.7707 1
C C5 4 0.2645 0.0314 0.7509 1
C C6 4 0.3461 0.6614 0.0677 1
C C7 4 0.3727 0.1687 0.7784 1
C C8 4 0.4101 0.0848 0.7551 1
N N9 4 0.2066 0.5405 0.2493 1
Cl Cl10 4 0.1374 0.1645 0.1655 1
Cl Cl11 4 0.1484 0.5590 0.5420 1
Cl Cl12 4 0.1682 0.5062 0.8547 1
] | 0.166 | 1.482 | 0.0943 | 0.5642 |
MP | Nd2TeO6 | data_[Nd8Te4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4840]
_cell_length_b [9.4183]
_cell_length_c [10.3112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Nd2TeO6]
_chemical_formula_sum '[Nd8 Te4 O24]'
_cell_volume [532.5718]
_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
[
Nd Nd0 4 0.0248 0.1040 0.4587 1
Nd Nd1 4 0.0337 0.2171 0.8624 1
Te Te2 4 0.0413 0.4952 0.3566 1
O O3 4 0.0735 0.8497 0.0236 1
O O4 4 0.1671 0.9472 0.2876 1
O O5 4 0.1810 0.6365 0.2429 1
O O6 4 0.1917 0.6392 0.8242 1
O O7 4 0.2217 0.1121 0.0649 1
O O8 4 0.2474 0.5857 0.4918 1
] | 2.985 | 0.0 | 0.547 | 0.0 |
MP | SbP2O7 | data_[Sb4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3323]
_cell_length_b [8.5844]
_cell_length_c [9.1978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8325]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbP2O7]
_chemical_formula_sum '[Sb4 P8 O28]'
_cell_volume [529.5781]
_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
[
Sb Sb0 4 0.2528 0.0891 0.6245 1
P P1 4 0.0660 0.7367 0.2482 1
P P2 4 0.4497 0.7342 0.5275 1
O O3 4 0.0202 0.5934 0.1214 1
O O4 4 0.1145 0.2376 0.2036 1
O O5 4 0.1266 0.6176 0.6964 1
O O6 4 0.2481 0.6599 0.4011 1
O O7 4 0.4022 0.2471 0.0537 1
O O8 4 0.4158 0.6096 0.0906 1
O O9 4 0.4787 0.1029 0.8472 1
] | 0.156 | 0.128 | 0.0901 | 0.112 |
MP | Li4Ga3Si3BrO12 | data_[Li8Ga6Si6Br2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [8.6533]
_cell_length_b [8.6533]
_cell_length_c [8.6533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Li4Ga3Si3BrO12]
_chemical_formula_sum '[Li8 Ga6 Si6 Br2 O24]'
_cell_volume [647.9615]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1792 0.1792 0.1792 1
Ga Ga1 6 0.0000 0.2500 0.5000 1
Si Si2 6 0.0000 0.5000 0.2500 1
Br Br3 2 0.0000 0.0000 0.0000 1
O O4 24 0.0962 0.3718 0.6472 1
] | 4.136 | 0.0 | 0.626 | 0.0 |
MP | Mn3V2O8 | data_[Mn12V8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.3294]
_cell_length_b [11.9291]
_cell_length_c [8.6203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Mn3V2O8]
_chemical_formula_sum '[Mn12 V8 O32]'
_cell_volume [650.8707]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.2500 0.1380 0.2500 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
V V2 8 0.0000 0.1195 0.6183 1
O O3 16 0.2239 0.1166 0.5015 1
O O4 8 0.0000 0.0005 0.7512 1
O O5 8 0.0000 0.2461 0.7219 1
] | 1.854 | 0.0 | 0.4385 | 0.0 |
MP | CdCuH8(ClO)4 | data_[Cd1Cu1H8Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8842]
_cell_length_b [7.2601]
_cell_length_c [8.8024]
_cell_angle_alpha [87.4225]
_cell_angle_beta [82.3992]
_cell_angle_gamma [75.3589]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdCuH8(ClO)4]
_chemical_formula_sum '[Cd1 Cu1 H8 Cl4 O4]'
_cell_volume [238.0398]
_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
[
Cd Cd0 1 0.0000 0.0000 0.5000 1
Cu Cu1 1 0.5000 0.0000 0.0000 1
H H2 2 0.1668 0.3259 0.1120 1
H H3 2 0.1926 0.4356 0.7019 1
H H4 2 0.3444 0.3491 0.9417 1
H H5 2 0.3917 0.5731 0.7628 1
Cl Cl6 2 0.0667 0.9495 0.1942 1
Cl Cl7 2 0.3797 0.2565 0.4740 1
O O8 2 0.2093 0.5009 0.7954 1
O O9 2 0.3855 0.2748 0.0391 1
] | 0.637 | 0.028 | 0.2397 | 0.0345 |
MP | Li6Mn11(OF12)2 | data_[Li6Mn11O2F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3856]
_cell_length_b [8.5403]
_cell_length_c [9.0231]
_cell_angle_alpha [109.2167]
_cell_angle_beta [107.0984]
_cell_angle_gamma [90.1828]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6Mn11(OF12)2]
_chemical_formula_sum '[Li6 Mn11 O2 F24]'
_cell_volume [579.6363]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0858 0.2107 0.4518 1
Li Li1 1 0.2939 0.5734 0.9364 1
Li Li2 1 0.4118 0.0943 0.2375 1
Li Li3 1 0.5811 0.8975 0.7418 1
Li Li4 1 0.7040 0.3835 0.0848 1
Li Li5 1 0.9259 0.8025 0.5511 1
Mn Mn6 1 0.0083 0.0005 0.9922 1
Mn Mn7 1 0.1261 0.7978 0.2533 1
Mn Mn8 1 0.1519 0.3558 0.1538 1
Mn Mn9 1 0.2820 0.6302 0.5734 1
Mn Mn10 1 0.2854 0.1124 0.8516 1
Mn Mn11 1 0.4843 0.2841 0.6729 1
Mn Mn12 1 0.5301 0.7207 0.3336 1
Mn Mn13 1 0.7076 0.3914 0.4742 1
Mn Mn14 1 0.7222 0.8823 0.1569 1
Mn Mn15 1 0.8686 0.6128 0.8517 1
Mn Mn16 1 0.8700 0.2172 0.7404 1
O O17 1 0.2332 0.1336 0.0650 1
O O18 1 0.7185 0.4040 0.7208 1
F F19 1 0.1056 0.7620 0.4642 1
F F20 1 0.1071 0.7550 0.9864 1
F F21 1 0.1108 0.3928 0.9075 1
F F22 1 0.1286 0.4042 0.3918 1
F F23 1 0.2483 0.1476 0.6189 1
F F24 1 0.2773 0.5923 0.2424 1
F F25 1 0.3429 0.5046 0.7346 1
F F26 1 0.3668 0.9200 0.3225 1
F F27 1 0.3692 0.8757 0.7741 1
F F28 1 0.4547 0.2935 0.4273 1
F F29 1 0.4969 0.2884 0.9206 1
F F30 1 0.5069 0.7059 0.0862 1
F F31 1 0.5198 0.6912 0.5550 1
F F32 1 0.6211 0.1006 0.1990 1
F F33 1 0.6356 0.0691 0.6769 1
F F34 1 0.6546 0.4920 0.2858 1
F F35 1 0.7593 0.8586 0.3919 1
F F36 1 0.7659 0.8605 0.9139 1
F F37 1 0.8727 0.6603 0.1082 1
F F38 1 0.8884 0.6270 0.6251 1
F F39 1 0.8901 0.2494 0.0235 1
F F40 1 0.8962 0.2343 0.5169 1
F F41 1 0.9941 0.0083 0.2387 1
F F42 1 0.9965 0.0016 0.7454 1
] | 2.266 | 0.083 | 0.4831 | 0.0805 |
MP | Gd3CuSiSe7 | data_[Gd6Cu2Si2Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.4595]
_cell_length_b [10.4595]
_cell_length_c [6.0311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Gd3CuSiSe7]
_chemical_formula_sum '[Gd6 Cu2 Si2 Se14]'
_cell_volume [571.4043]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 6 0.1290 0.3552 0.7349 1
Cu Cu1 2 0.0000 0.0000 0.2078 1
Si Si2 2 0.3333 0.6667 0.3250 1
Se Se3 6 0.0948 0.2589 0.2129 1
Se Se4 6 0.1028 0.5820 0.4777 1
Se Se5 2 0.3333 0.6667 0.9487 1
] | 0.844 | 0.0 | 0.285 | 0.0 |
MP | LiSb(PO3)4 | data_[Li2Sb2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.0238]
_cell_length_b [9.0575]
_cell_length_c [7.5270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiSb(PO3)4]
_chemical_formula_sum '[Li2 Sb2 P8 O24]'
_cell_volume [477.6396]
_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 0.2049 0.4815 0.8036 1
Sb Sb1 2 0.2512 0.1272 0.2807 1
P P2 2 0.0035 0.1346 0.5791 1
P P3 2 0.1078 0.9348 0.8830 1
P P4 2 0.3859 0.7659 0.4093 1
P P5 2 0.4487 0.1188 0.9134 1
O O6 2 0.0176 0.5564 0.2352 1
O O7 2 0.0253 0.5323 0.5815 1
O O8 2 0.0525 0.7853 0.8159 1
O O9 2 0.0765 0.9727 0.0761 1
O O10 2 0.1594 0.7535 0.4110 1
O O11 2 0.1915 0.2151 0.5683 1
O O12 2 0.3135 0.2416 0.9523 1
O O13 2 0.3236 0.9736 0.8394 1
O O14 2 0.4147 0.5688 0.9389 1
O O15 2 0.4163 0.9245 0.3531 1
O O16 2 0.4332 0.6500 0.2599 1
O O17 2 0.4702 0.7166 0.5883 1
] | 4.13 | 0.064 | 0.6256 | 0.0659 |
MP | RbAuN12 | data_[Rb4Au4N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7297]
_cell_length_b [10.9049]
_cell_length_c [8.3861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbAuN12]
_chemical_formula_sum '[Rb4 Au4 N48]'
_cell_volume [981.0297]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0852 0.7500 1
Au Au1 4 0.0000 0.4933 0.7500 1
N N2 8 0.0945 0.1819 0.4136 1
N N3 8 0.1083 0.2812 0.3671 1
N N4 8 0.1192 0.3514 0.8223 1
N N5 8 0.1356 0.3830 0.3201 1
N N6 8 0.1919 0.0974 0.0411 1
N N7 8 0.2149 0.3811 0.8921 1
] | 1.471 | 0.526 | 0.3896 | 0.3057 |
MP | PH6NO3 | data_[P4H24N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3121]
_cell_length_b [8.2897]
_cell_length_c [8.9531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH6NO3]
_chemical_formula_sum '[P4 H24 N4 O12]'
_cell_volume [409.7289]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0583 0.1094 0.8105 1
H H1 4 0.1298 0.5449 0.3856 1
H H2 4 0.1685 0.2223 0.5382 1
H H3 4 0.2903 0.5341 0.1353 1
H H4 4 0.3491 0.6475 0.0014 1
H H5 4 0.3592 0.7304 0.1807 1
H H6 4 0.4241 0.0964 0.3048 1
N N7 4 0.3961 0.6280 0.1284 1
O O8 4 0.1367 0.1212 0.6744 1
O O9 4 0.2111 0.6300 0.7511 1
O O10 4 0.2256 0.2316 0.9584 1
] | 6.258 | 0.015 | 0.7298 | 0.021 |
MP | Tm2TeO6 | data_[Tm8Te4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2397]
_cell_length_b [9.0274]
_cell_length_c [9.8922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Tm2TeO6]
_chemical_formula_sum '[Tm8 Te4 O24]'
_cell_volume [467.9103]
_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 4 0.0226 0.3970 0.0407 1
Tm Tm1 4 0.0376 0.2823 0.6354 1
Te Te2 4 0.0397 0.0061 0.1455 1
O O3 4 0.0856 0.6572 0.4760 1
O O4 4 0.1744 0.5501 0.2024 1
O O5 4 0.1779 0.8568 0.6773 1
O O6 4 0.1882 0.8580 0.2614 1
O O7 4 0.2329 0.3846 0.4360 1
O O8 4 0.2488 0.9142 0.0022 1
] | 3.115 | 0.0 | 0.5572 | 0.0 |
MP | LuAlO3 | data_[Lu1Al1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.6772]
_cell_length_b [3.6772]
_cell_length_c [3.6772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LuAlO3]
_chemical_formula_sum '[Lu1 Al1 O3]'
_cell_volume [49.7243]
_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
[
Lu Lu0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 3.125 | 0.255 | 0.5579 | 0.186 |
MP | Mg4FeO5 | data_[Mg8Fe2O10]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0916]
_cell_length_b [3.0445]
_cell_length_c [7.4230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3793]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg4FeO5]
_chemical_formula_sum '[Mg8 Fe2 O10]'
_cell_volume [196.7535]
_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 0.0980 0.5000 0.8998 1
Mg Mg1 4 0.2004 0.0000 0.3010 1
Fe Fe2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1047 0.5000 0.3941 1
O O4 4 0.1995 0.0000 0.8015 1
O O5 2 0.0000 0.0000 0.0000 1
] | 3.456 | 0.012 | 0.5821 | 0.0176 |
MP | Sb2S3 | data_[Sb8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1339]
_cell_length_b [3.8703]
_cell_length_c [11.2308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sb2S3]
_chemical_formula_sum '[Sb8 S12]'
_cell_volume [527.4243]
_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
[
Sb Sb0 4 0.0340 0.7500 0.8282 1
Sb Sb1 4 0.1409 0.2500 0.5334 1
S S2 4 0.0453 0.7500 0.3751 1
S S3 4 0.1241 0.2500 0.9428 1
S S4 4 0.1992 0.7500 0.6879 1
] | 1.287 | 0.0 | 0.3627 | 0.0 |
MP | Ba3(P3O11)2 | data_[Ba6P12O44]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [16.3444]
_cell_length_b [8.3873]
_cell_length_c [7.8483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba3(P3O11)2]
_chemical_formula_sum '[Ba6 P12 O44]'
_cell_volume [1065.6033]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0478 0.0000 0.4226 1
Ba Ba1 2 0.1986 0.0000 0.9321 1
Ba Ba2 2 0.3004 0.5000 0.0584 1
P P3 4 0.1326 0.3312 0.6967 1
P P4 4 0.3649 0.1693 0.3028 1
P P5 2 0.1866 0.5000 0.4010 1
P P6 2 0.3096 0.0000 0.5922 1
O O7 4 0.0721 0.1969 0.6968 1
O O8 4 0.0936 0.1929 0.1344 1
O O9 4 0.1506 0.3505 0.4980 1
O O10 4 0.2122 0.3162 0.8166 1
O O11 4 0.2848 0.1838 0.1830 1
O O12 4 0.3486 0.1505 0.5006 1
O O13 4 0.4244 0.2734 0.9088 1
O O14 4 0.4262 0.3008 0.2912 1
O O15 2 0.0883 0.5000 0.7267 1
O O16 2 0.1471 0.5000 0.2133 1
O O17 2 0.2169 0.0000 0.5538 1
O O18 2 0.2790 0.5000 0.4211 1
O O19 2 0.3438 0.0000 0.7814 1
O O20 2 0.4088 0.0000 0.2713 1
] | 0.201 | 0.307 | 0.1086 | 0.2122 |
MP | Li4Sb2C4SO16 | data_[Li8Sb4C8S2O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.5804]
_cell_length_b [9.7020]
_cell_length_c [9.8132]
_cell_angle_alpha [115.5822]
_cell_angle_beta [116.7721]
_cell_angle_gamma [94.1668]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Sb2C4SO16]
_chemical_formula_sum '[Li8 Sb4 C8 S2 O32]'
_cell_volume [692.9174]
_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 0.1991 0.9091 0.2352 1
Li Li1 1 0.4042 0.6260 0.6643 1
Li Li2 1 0.4318 0.0643 0.7779 1
Li Li3 1 0.5453 0.2688 0.1943 1
Li Li4 1 0.5586 0.9390 0.2671 1
Li Li5 1 0.8250 0.0705 0.7500 1
Li Li6 1 0.8319 0.7012 0.7724 1
Li Li7 1 0.8528 0.0802 0.1411 1
Sb Sb8 1 0.0244 0.9912 0.5066 1
Sb Sb9 1 0.5079 0.5076 0.0188 1
Sb Sb10 1 0.9868 0.4896 0.9878 1
Sb Sb11 1 0.9909 0.5111 0.4982 1
C C12 1 0.2004 0.7623 0.4567 1
C C13 1 0.2098 0.2463 0.9092 1
C C14 1 0.2153 0.6774 0.9190 1
C C15 1 0.2245 0.3040 0.5688 1
C C16 1 0.7425 0.6982 0.4368 1
C C17 1 0.7580 0.3103 0.0527 1
C C18 1 0.7984 0.7442 0.0666 1
C C19 1 0.8384 0.2737 0.5758 1
S S20 1 0.3861 0.1280 0.2660 1
S S21 1 0.6317 0.8843 0.7715 1
O O22 1 0.0728 0.1224 0.7700 1
O O23 1 0.0834 0.3038 0.4563 1
O O24 1 0.0842 0.6721 0.9300 1
O O25 1 0.1464 0.7688 0.3143 1
O O26 1 0.1959 0.6338 0.7610 1
O O27 1 0.1961 0.3834 0.9978 1
O O28 1 0.2019 0.0700 0.1647 1
O O29 1 0.2144 0.8916 0.5996 1
O O30 1 0.2220 0.1753 0.5884 1
O O31 1 0.2288 0.6413 0.4681 1
O O32 1 0.3533 0.2328 0.9503 1
O O33 1 0.3587 0.7200 0.0516 1
O O34 1 0.3612 0.4161 0.6622 1
O O35 1 0.4411 0.0610 0.3877 1
O O36 1 0.4511 0.0562 0.1449 1
O O37 1 0.4593 0.3059 0.3589 1
O O38 1 0.5570 0.9023 0.8798 1
O O39 1 0.5705 0.9739 0.6776 1
O O40 1 0.5931 0.7086 0.6498 1
O O41 1 0.6510 0.3628 0.9618 1
O O42 1 0.6582 0.5555 0.2806 1
O O43 1 0.6876 0.7125 0.1035 1
O O44 1 0.7198 0.8281 0.4532 1
O O45 1 0.7357 0.2620 0.1461 1
O O46 1 0.8018 0.6294 0.9360 1
O O47 1 0.8158 0.1367 0.4539 1
O O48 1 0.8181 0.9581 0.8884 1
O O49 1 0.8415 0.2880 0.7174 1
O O50 1 0.8559 0.4061 0.5697 1
O O51 1 0.8575 0.6898 0.5701 1
O O52 1 0.8867 0.3060 0.0395 1
O O53 1 0.8988 0.8888 0.1635 1
] | 2.586 | 0.096 | 0.5134 | 0.09 |
MP | Te2I | data_[Te16I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.0747]
_cell_length_b [4.1644]
_cell_length_c [14.1192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Te2I]
_chemical_formula_sum '[Te16 I8]'
_cell_volume [1003.9652]
_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
[
Te Te0 4 0.0799 0.7500 0.7697 1
Te Te1 4 0.0968 0.2500 0.9128 1
Te Te2 4 0.1936 0.2500 0.3017 1
Te Te3 4 0.2308 0.7500 0.4373 1
I I4 4 0.0564 0.2500 0.6105 1
I I5 4 0.1538 0.7500 0.1422 1
] | 0.656 | 0.0 | 0.2442 | 0.0 |
MP | Li2Ni3O3F2 | data_[Li4Ni6O6F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [2.9536]
_cell_length_b [2.9536]
_cell_length_c [20.9964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li2Ni3O3F2]
_chemical_formula_sum '[Li4 Ni6 O6 F4]'
_cell_volume [183.1693]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.3005 1
Ni Ni1 4 0.0000 0.0000 0.1002 1
Ni Ni2 2 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.0000 0.3985 1
O O4 2 0.0000 0.0000 0.0000 1
F F5 4 0.0000 0.0000 0.2032 1
] | 2.518 | 0.054 | 0.5072 | 0.0577 |
MP | K2ZnSe2 | data_[K8Zn4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.0563]
_cell_length_b [13.2538]
_cell_length_c [6.5465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K2ZnSe2]
_chemical_formula_sum '[K8 Zn4 Se8]'
_cell_volume [612.2491]
_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 0.1701 0.6414 0.5000 1
Zn Zn1 4 0.0000 0.0000 0.2500 1
Se Se2 8 0.1896 0.1049 0.0000 1
] | 2.319 | 0.0 | 0.4883 | 0.0 |
MP | LiSiBiO4 | data_[Li2Si2Bi2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [5.1349]
_cell_length_b [5.1349]
_cell_length_c [8.7532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [LiSiBiO4]
_chemical_formula_sum '[Li2 Si2 Bi2 O8]'
_cell_volume [199.8781]
_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 0.0555 1
Si Si1 2 0.3333 0.6667 0.4540 1
Bi Bi2 2 0.0000 0.0000 0.1747 1
O O3 6 0.0477 0.6985 0.5192 1
O O4 2 0.3333 0.6667 0.2697 1
] | 3.406 | 0.061 | 0.5786 | 0.0635 |
MP | Na2GeH16Se3O8 | data_[Na8Ge4H64Se12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
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 [P2_1/c]
_cell_length_a [9.9381]
_cell_length_b [11.8810]
_cell_length_c [12.3117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7992]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2GeH16Se3O8]
_chemical_formula_sum '[Na8 Ge4 H64 Se12 O32]'
_cell_volume [1451.9600]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.3565 0.1493 0.3210 1
Na Na1 4 0.4339 0.1608 0.6471 1
Ge Ge2 4 0.1177 0.5953 0.4854 1
H H3 4 0.0824 0.1612 0.4250 1
H H4 4 0.0896 0.0582 0.3458 1
H H5 4 0.1298 0.7011 0.2418 1
H H6 4 0.1529 0.6981 0.1137 1
H H7 4 0.1662 0.2209 0.1154 1
H H8 4 0.2266 0.0377 0.5184 1
H H9 4 0.2386 0.5340 0.1269 1
H H10 4 0.2428 0.1259 0.8292 1
H H11 4 0.2733 0.1273 0.0935 1
H H12 4 0.2811 0.6030 0.8319 1
H H13 4 0.3409 0.5675 0.7201 1
H H14 4 0.3590 0.6758 0.2479 1
H H15 4 0.3789 0.1011 0.8877 1
H H16 4 0.4064 0.6058 0.0380 1
H H17 4 0.4267 0.7375 0.0286 1
H H18 4 0.4317 0.6248 0.3513 1
Se Se19 4 0.0186 0.0440 0.8596 1
Se Se20 4 0.0660 0.7212 0.9277 1
Se Se21 4 0.3467 0.5584 0.5283 1
O O22 4 0.1454 0.1073 0.3937 1
O O23 4 0.1851 0.6676 0.1854 1
O O24 4 0.2619 0.2007 0.1298 1
O O25 4 0.2901 0.0139 0.5786 1
O O26 4 0.3394 0.1445 0.8262 1
O O27 4 0.3554 0.5608 0.8001 1
O O28 4 0.4494 0.6641 0.2833 1
O O29 4 0.4751 0.6650 0.0285 1
] | 2.171 | 0.02 | 0.4734 | 0.0264 |
MP | K2YNb5O15 | data_[K4Y2Nb10O30]
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
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [10.4743]
_cell_length_b [15.4958]
_cell_length_c [3.9751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [K2YNb5O15]
_chemical_formula_sum '[K4 Y2 Nb10 O30]'
_cell_volume [645.1855]
_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 0.2981 0.0000 1
Y Y1 2 0.0000 0.0000 0.0000 1
Nb Nb2 8 0.1889 0.1295 0.5000 1
Nb Nb3 2 0.0000 0.5000 0.5000 1
O O4 8 0.1348 0.4076 0.5000 1
O O5 8 0.1634 0.1159 0.0000 1
O O6 4 0.0000 0.1614 0.5000 1
O O7 4 0.1273 0.0000 0.5000 1
O O8 4 0.2500 0.2500 0.5000 1
O O9 2 0.0000 0.5000 0.0000 1
] | 1.613 | 0.028 | 0.4088 | 0.0345 |
MP | KMg3AlSi3O11F | data_[K4Mg12Al4Si12O44F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.3803]
_cell_length_b [5.3766]
_cell_length_c [21.0332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [KMg3AlSi3O11F]
_chemical_formula_sum '[K4 Mg12 Al4 Si12 O44 F4]'
_cell_volume [1049.5278]
_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 0.1728 0.0845 0.2687 1
Mg Mg1 4 0.0809 0.2516 0.4987 1
Mg Mg2 4 0.2529 0.2559 0.9997 1
Mg Mg3 4 0.4150 0.2497 0.4994 1
Al Al4 4 0.0393 0.4099 0.8665 1
Si Si5 4 0.2947 0.4142 0.6327 1
Si Si6 4 0.3701 0.4128 0.8639 1
Si Si7 4 0.4608 0.0865 0.1327 1
O O8 4 0.0678 0.4127 0.9519 1
O O9 4 0.0972 0.0900 0.0437 1
O O10 4 0.1365 0.4127 0.6597 1
O O11 4 0.2003 0.4083 0.8348 1
O O12 4 0.2703 0.4123 0.5545 1
O O13 4 0.3863 0.3354 0.1615 1
O O14 4 0.3880 0.1647 0.6611 1
O O15 4 0.3950 0.4132 0.9443 1
O O16 4 0.4335 0.0909 0.0545 1
O O17 4 0.4397 0.3440 0.3349 1
O O18 4 0.4449 0.1720 0.8363 1
F F19 4 0.2380 0.0881 0.4530 1
] | 0.002 | 0.051 | 0.0029 | 0.0552 |
MP | KTiF4 | data_[K8Ti8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0489]
_cell_length_b [8.5789]
_cell_length_c [12.4386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KTiF4]
_chemical_formula_sum '[K8 Ti8 F32]'
_cell_volume [858.8898]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1224 0.2500 0.5547 1
K K1 4 0.1234 0.2500 0.9410 1
Ti Ti2 8 0.1271 0.0574 0.2491 1
F F3 8 0.1229 0.5515 0.7542 1
F F4 8 0.1234 0.5724 0.3741 1
F F5 8 0.1306 0.5720 0.1239 1
F F6 4 0.1227 0.2500 0.3476 1
F F7 4 0.1319 0.2500 0.1498 1
] | 0.067 | 0.021 | 0.0473 | 0.0275 |
MP | CeBeO3 | data_[Ce1Be1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.6004]
_cell_length_b [3.6004]
_cell_length_c [3.6004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CeBeO3]
_chemical_formula_sum '[Ce1 Be1 O3]'
_cell_volume [46.6734]
_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
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Be Be1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 0.809 | 0.419 | 0.2778 | 0.2629 |
MP | LiMnF3 | data_[Li4Mn4F12]
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 [P2_1/c]
_cell_length_a [3.8031]
_cell_length_b [10.2250]
_cell_length_c [6.9453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li4 Mn4 F12]'
_cell_volume [269.7845]
_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 0.2721 0.0446 0.2918 1
Mn Mn1 4 0.2482 0.7207 0.4801 1
F F2 4 0.2191 0.6080 0.1583 1
F F3 4 0.2532 0.1441 0.0564 1
F F4 4 0.2896 0.6353 0.7628 1
] | 3.515 | 0.071 | 0.5862 | 0.0714 |
MP | Li2Si4Ni4O13 | data_[Li4Si8Ni8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7504]
_cell_length_b [7.8678]
_cell_length_c [10.1341]
_cell_angle_alpha [67.2771]
_cell_angle_beta [80.7193]
_cell_angle_gamma [77.7345]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Si4Ni4O13]
_chemical_formula_sum '[Li4 Si8 Ni8 O26]'
_cell_volume [483.2427]
_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 0.2212 0.4992 0.1177 1
Li Li1 2 0.2486 0.9682 0.5755 1
Si Si2 2 0.0784 0.8295 0.2849 1
Si Si3 2 0.2710 0.5829 0.8214 1
Si Si4 2 0.2724 0.1391 0.2860 1
Si Si5 2 0.3798 0.1596 0.7161 1
Ni Ni6 2 0.0799 0.5590 0.6131 1
Ni Ni7 2 0.0871 0.1908 0.9925 1
Ni Ni8 2 0.4218 0.4444 0.3847 1
Ni Ni9 2 0.4286 0.8057 0.0119 1
O O10 2 0.0922 0.4551 0.8371 1
O O11 2 0.1243 0.9789 0.3486 1
O O12 2 0.1387 0.6129 0.3920 1
O O13 2 0.1416 0.8832 0.1133 1
O O14 2 0.1646 0.1231 0.6936 1
O O15 2 0.2089 0.2755 0.3765 1
O O16 2 0.2091 0.7051 0.9263 1
O O17 2 0.2802 0.7063 0.6457 1
O O18 2 0.2835 0.2393 0.1119 1
O O19 2 0.3903 0.1015 0.8875 1
O O20 2 0.4056 0.3689 0.6072 1
O O21 2 0.4877 0.0046 0.3431 1
O O22 2 0.4925 0.5347 0.1586 1
] | 3.456 | 0.041 | 0.5821 | 0.0465 |
MP | Ag5P(S2Cl)2 | data_[Ag10P2S8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [7.4875]
_cell_length_b [11.2440]
_cell_length_c [6.3335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ag5P(S2Cl)2]
_chemical_formula_sum '[Ag10 P2 S8 Cl4]'
_cell_volume [533.2161]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.2187 0.1910 0.8709 1
Ag Ag1 2 0.5000 0.0000 0.4047 1
P P2 2 0.0000 0.0000 0.4611 1
S S3 4 0.0000 0.1480 0.2627 1
S S4 4 0.2278 0.0000 0.6500 1
Cl Cl5 4 0.5000 0.1723 0.1157 1
] | 1.269 | 0.0 | 0.36 | 0.0 |
MP | KCdF3 | data_[K1Cd1F3]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.4713]
_cell_length_b [4.4713]
_cell_length_c [4.4713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [KCdF3]
_chemical_formula_sum '[K1 Cd1 F3]'
_cell_volume [89.3931]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
Cd Cd1 1 0.5000 0.5000 0.5000 1
F F2 3 0.0000 0.5000 0.5000 1
] | 3.101 | 0.026 | 0.5561 | 0.0325 |
MP | ZnH2(SeO4)2 | data_[Zn2H4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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 [P2_1/c]
_cell_length_a [5.1659]
_cell_length_b [8.7821]
_cell_length_c [8.5414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2425]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH2(SeO4)2]
_chemical_formula_sum '[Zn2 H4 Se4 O16]'
_cell_volume [338.1174]
_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
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
H H1 4 0.4243 0.0094 0.6466 1
Se Se2 4 0.3326 0.6838 0.2878 1
O O3 4 0.0436 0.6367 0.3111 1
O O4 4 0.3042 0.5880 0.1002 1
O O5 4 0.3166 0.6336 0.7289 1
O O6 4 0.3434 0.1443 0.0334 1
] | 2.747 | 0.0 | 0.5275 | 0.0 |
MP | Fe2(MoO4)3 | data_[Fe8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.1829]
_cell_length_b [9.4632]
_cell_length_c [9.5481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Fe2(MoO4)3]
_chemical_formula_sum '[Fe8 Mo12 O48]'
_cell_volume [1191.1500]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.1190 0.2500 0.4659 1
Mo Mo1 8 0.1447 0.3948 0.1163 1
Mo Mo2 4 0.0000 0.0267 0.7500 1
O O3 8 0.0247 0.3206 0.0704 1
O O4 8 0.0662 0.1354 0.6269 1
O O5 8 0.0905 0.0833 0.3382 1
O O6 8 0.1416 0.4174 0.5909 1
O O7 8 0.1687 0.3598 0.2981 1
O O8 8 0.2411 0.3178 0.0076 1
] | 2.665 | 0.0 | 0.5204 | 0.0 |
MP | Fe2(SeO4)3 | data_[Fe8Se12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7021]
_cell_length_b [9.0477]
_cell_length_c [14.8779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6519]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2(SeO4)3]
_chemical_formula_sum '[Fe8 Se12 O48]'
_cell_volume [963.6178]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1325 0.5312 0.3837 1
Fe Fe1 4 0.3660 0.5311 0.1146 1
Se Se2 4 0.0321 0.1182 0.6438 1
Se Se3 4 0.2555 0.6236 0.6514 1
Se Se4 4 0.4571 0.2475 0.9936 1
O O5 4 0.0321 0.2135 0.1896 1
O O6 4 0.1124 0.5795 0.6879 1
O O7 4 0.1197 0.5024 0.2460 1
O O8 4 0.1484 0.5940 0.5180 1
O O9 4 0.1669 0.1131 0.5964 1
O O10 4 0.1894 0.5719 0.9535 1
O O11 4 0.2492 0.1709 0.9449 1
O O12 4 0.2932 0.6943 0.1745 1
O O13 4 0.3771 0.6216 0.4346 1
O O14 4 0.4517 0.5233 0.7224 1
O O15 4 0.4595 0.1865 0.3890 1
O O16 4 0.4948 0.1224 0.5839 1
] | 2.247 | 0.0 | 0.4812 | 0.0 |
MP | Li5V2Cr2O8 | data_[Li10V4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4550]
_cell_length_b [6.0187]
_cell_length_c [6.0458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li5V2Cr2O8]
_chemical_formula_sum '[Li10 V4 Cr4 O16]'
_cell_volume [311.9452]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0656 0.0000 0.2092 1
Li Li1 4 0.2500 0.2500 0.5000 1
Li Li2 2 0.0000 0.0000 0.5000 1
V V3 2 0.0000 0.5000 0.0000 1
V V4 2 0.0000 0.5000 0.5000 1
Cr Cr5 4 0.2500 0.2500 0.0000 1
O O6 8 0.0101 0.2594 0.7481 1
O O7 4 0.2478 0.5000 0.7637 1
O O8 4 0.2487 0.0000 0.7653 1
] | 0.782 | 0.08 | 0.2722 | 0.0783 |
MP | Cs3Rh9(CO)19 | data_[Cs12Rh36C76O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rh 2.2800 1.3500 0.7450
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 [9.5696]
_cell_length_b [19.6782]
_cell_length_c [21.6300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3Rh9(CO)19]
_chemical_formula_sum '[Cs12 Rh36 C76 O76]'
_cell_volume [3669.2734]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0295 0.5670 0.8152 1
Cs Cs1 4 0.2783 0.0877 0.0470 1
Cs Cs2 4 0.3738 0.1689 0.6075 1
Rh Rh3 4 0.1539 0.6700 0.6235 1
Rh Rh4 4 0.1606 0.6959 0.0832 1
Rh Rh5 4 0.1723 0.6997 0.4957 1
Rh Rh6 4 0.3201 0.6186 0.1992 1
Rh Rh7 4 0.3388 0.5857 0.0735 1
Rh Rh8 4 0.3979 0.1443 0.3140 1
Rh Rh9 4 0.4187 0.7497 0.6913 1
Rh Rh10 4 0.4243 0.6434 0.6079 1
Rh Rh11 4 0.4309 0.7207 0.0690 1
C C12 4 0.0045 0.1261 0.8635 1
C C13 4 0.0094 0.2378 0.9628 1
C C14 4 0.0663 0.7406 0.4085 1
C C15 4 0.0874 0.6393 0.1445 1
C C16 4 0.0996 0.6239 0.0150 1
C C17 4 0.1308 0.6074 0.4734 1
C C18 4 0.2005 0.1197 0.2465 1
C C19 4 0.2769 0.6988 0.7229 1
C C20 4 0.2847 0.5846 0.6341 1
C C21 4 0.2996 0.5307 0.1522 1
C C22 4 0.3013 0.5063 0.0196 1
C C23 4 0.3194 0.5878 0.2810 1
C C24 4 0.3337 0.2128 0.3714 1
C C25 4 0.3885 0.6461 0.0028 1
C C26 4 0.4187 0.7073 0.5040 1
C C27 4 0.4250 0.0552 0.3622 1
C C28 4 0.4292 0.1682 0.7966 1
C C29 4 0.4596 0.1856 0.2341 1
C C30 4 0.4706 0.0763 0.9166 1
O O31 4 0.0025 0.1045 0.5374 1
O O32 4 0.0036 0.7344 0.8545 1
O O33 4 0.0286 0.1182 0.3558 1
O O34 4 0.0791 0.1020 0.2061 1
O O35 4 0.0921 0.0968 0.8486 1
O O36 4 0.0993 0.5505 0.4570 1
O O37 4 0.1479 0.2344 0.9954 1
O O38 4 0.2182 0.2391 0.3655 1
O O39 4 0.2721 0.6884 0.7763 1
O O40 4 0.2763 0.0280 0.6580 1
O O41 4 0.2798 0.5261 0.6480 1
O O42 4 0.2799 0.0435 0.4877 1
O O43 4 0.3112 0.1518 0.7494 1
O O44 4 0.3167 0.5704 0.3322 1
O O45 4 0.3584 0.0030 0.3584 1
O O46 4 0.3770 0.6353 0.9465 1
O O47 4 0.3878 0.1858 0.1724 1
O O48 4 0.4086 0.0363 0.9363 1
O O49 4 0.4675 0.6875 0.4650 1
] | 1.219 | 0.165 | 0.3521 | 0.1354 |
MP | Ba3TaN3Cl2 | data_[Ba18Ta6N18Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [15.2398]
_cell_length_b [15.2398]
_cell_length_c [6.4633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Ba3TaN3Cl2]
_chemical_formula_sum '[Ba18 Ta6 N18 Cl12]'
_cell_volume [1299.9975]
_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
[
Ba Ba0 12 0.1590 0.4691 0.9368 1
Ba Ba1 6 0.0000 0.2001 0.5018 1
Ta Ta2 6 0.0000 0.4234 0.4712 1
N N3 12 0.1143 0.4041 0.5111 1
N N4 6 0.0000 0.4878 0.1973 1
Cl Cl5 6 0.0000 0.2289 0.9975 1
Cl Cl6 4 0.3333 0.6667 0.2005 1
Cl Cl7 2 0.0000 0.0000 0.2499 1
] | 1.994 | 0.0 | 0.4545 | 0.0 |
MP | Sr(DyS2)2 | data_[Sr4Dy8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.0015]
_cell_length_b [4.0023]
_cell_length_c [14.3785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr(DyS2)2]
_chemical_formula_sum '[Sr4 Dy8 S16]'
_cell_volume [690.6499]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2430 0.7500 0.1613 1
Dy Dy1 4 0.0704 0.7500 0.3904 1
Dy Dy2 4 0.0795 0.7500 0.8986 1
S S3 4 0.0206 0.2500 0.7842 1
S S4 4 0.0837 0.7500 0.5792 1
S S5 4 0.1315 0.2500 0.0255 1
S S6 4 0.2086 0.2500 0.3239 1
] | 1.788 | 0.0 | 0.4307 | 0.0 |
MP | HoPtF7 | data_[Ho4Pt4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Pt 2.2800 1.3500 0.8050
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8555]
_cell_length_b [5.5329]
_cell_length_c [11.9629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5054]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HoPtF7]
_chemical_formula_sum '[Ho4 Pt4 F28]'
_cell_volume [519.8911]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.1858 0.7390 0.2643 1
Pt Pt1 4 0.2723 0.2410 0.0431 1
F F2 4 0.0227 0.2459 0.9494 1
F F3 4 0.0298 0.0841 0.7327 1
F F4 4 0.2539 0.0510 0.1758 1
F F5 4 0.2749 0.5345 0.1367 1
F F6 4 0.2776 0.5607 0.4570 1
F F7 4 0.2970 0.0633 0.4154 1
F F8 4 0.4778 0.7250 0.3582 1
] | 2.304 | 0.0 | 0.4869 | 0.0 |
MP | LiCr(PO3)4 | data_[Li4Cr4P16O48]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.7736]
_cell_length_b [8.2694]
_cell_length_c [10.0193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiCr(PO3)4]
_chemical_formula_sum '[Li4 Cr4 P16 O48]'
_cell_volume [851.7549]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
Cr Cr1 4 0.0000 0.0534 0.7500 1
P P2 8 0.0113 0.2570 0.4780 1
P P3 8 0.2029 0.4876 0.6980 1
O O4 8 0.0352 0.1146 0.4042 1
O O5 8 0.0389 0.2295 0.9103 1
O O6 8 0.0840 0.6208 0.6522 1
O O7 8 0.1452 0.3560 0.5596 1
O O8 8 0.1926 0.0724 0.8168 1
O O9 8 0.2306 0.4201 0.8476 1
] | 3.2 | 0.034 | 0.5636 | 0.0402 |
MP | K2Ni3S4 | data_[K16Ni24S32]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.7577]
_cell_length_b [10.1027]
_cell_length_c [26.2705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K2Ni3S4]
_chemical_formula_sum '[K16 Ni24 S32]'
_cell_volume [1528.1094]
_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 16 0.0000 0.0000 0.0782 1
Ni Ni1 16 0.0000 0.0000 0.2507 1
Ni Ni2 8 0.0000 0.0000 0.5000 1
S S3 32 0.0044 0.1661 0.4450 1
] | 0.769 | 0.0 | 0.2694 | 0.0 |
MP | Cs2Mo5(P3O11)3 | data_[Cs4Mo10P18O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
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 [6.5994]
_cell_length_b [14.7887]
_cell_length_c [16.0131]
_cell_angle_alpha [90.1380]
_cell_angle_beta [98.1405]
_cell_angle_gamma [90.7222]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2Mo5(P3O11)3]
_chemical_formula_sum '[Cs4 Mo10 P18 O66]'
_cell_volume [1546.9365]
_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 0.3664 0.2407 0.4425 1
Cs Cs1 1 0.0000 0.0000 0.0000 1
Cs Cs2 1 0.0000 0.5000 0.0000 1
Mo Mo3 2 0.1237 0.6283 0.4056 1
Mo Mo4 2 0.1342 0.8857 0.3966 1
Mo Mo5 2 0.1783 0.7440 0.7663 1
Mo Mo6 2 0.4732 0.1303 0.8725 1
Mo Mo7 2 0.4735 0.3852 0.8607 1
P P8 2 0.0405 0.6406 0.1904 1
P P9 2 0.0410 0.8506 0.1821 1
P P10 2 0.1214 0.5737 0.6095 1
P P11 2 0.1232 0.9163 0.6103 1
P P12 2 0.3323 0.2480 0.1821 1
P P13 2 0.3738 0.0812 0.6523 1
P P14 2 0.3812 0.4091 0.6377 1
P P15 2 0.4592 0.8908 0.9024 1
P P16 2 0.4628 0.6134 0.9101 1
O O17 2 0.0126 0.7464 0.2039 1
O O18 2 0.0619 0.4907 0.4150 1
O O19 2 0.0666 0.0233 0.4019 1
O O20 2 0.0845 0.8994 0.2656 1
O O21 2 0.0870 0.6023 0.2785 1
O O22 2 0.0917 0.8359 0.6654 1
O O23 2 0.0951 0.6303 0.6856 1
O O24 2 0.1272 0.2535 0.2091 1
O O25 2 0.1581 0.1196 0.8719 1
O O26 2 0.1591 0.3968 0.8587 1
O O27 2 0.1612 0.7565 0.3965 1
O O28 2 0.1622 0.6339 0.5353 1
O O29 2 0.1863 0.1282 0.6036 1
O O30 2 0.1922 0.8852 0.5281 1
O O31 2 0.1937 0.3552 0.5961 1
O O32 2 0.2080 0.6243 0.1358 1
O O33 2 0.2103 0.8624 0.1266 1
O O34 2 0.2619 0.6550 0.8718 1
O O35 2 0.2638 0.8574 0.8495 1
O O36 2 0.3157 0.9751 0.6585 1
O O37 2 0.3289 0.5157 0.6317 1
O O38 2 0.3443 0.1519 0.1364 1
O O39 2 0.3479 0.3192 0.1076 1
O O40 2 0.4329 0.1136 0.7424 1
O O41 2 0.4372 0.3893 0.7316 1
O O42 2 0.4433 0.6058 0.4129 1
O O43 2 0.4471 0.9114 0.3995 1
O O44 2 0.4571 0.2573 0.8627 1
O O45 2 0.4805 0.8602 0.9939 1
O O46 2 0.4851 0.6047 0.0054 1
O O47 2 0.4902 0.4753 0.1330 1
O O48 2 0.4922 0.7395 0.7465 1
O O49 2 0.4976 0.9922 0.8945 1
] | 1.431 | 0.002 | 0.384 | 0.0042 |
MP | Cs2ZnBi2S5 | data_[Cs8Zn4Bi8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.0435]
_cell_length_b [4.1507]
_cell_length_c [18.4933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2ZnBi2S5]
_chemical_formula_sum '[Cs8 Zn4 Bi8 S20]'
_cell_volume [1231.4898]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0064 0.2500 0.6217 1
Cs Cs1 4 0.0392 0.7500 0.8810 1
Zn Zn2 4 0.2057 0.2500 0.3557 1
Bi Bi3 4 0.2085 0.7500 0.1991 1
Bi Bi4 4 0.2497 0.7500 0.5173 1
S S5 4 0.1087 0.2500 0.2571 1
S S6 4 0.1342 0.7500 0.0630 1
S S7 4 0.1430 0.2500 0.4713 1
S S8 4 0.1820 0.7500 0.6478 1
S S9 4 0.2152 0.2500 0.8434 1
] | 1.734 | 0.0 | 0.4241 | 0.0 |
MP | Mn2OF3 | data_[Mn8O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.3394]
_cell_length_b [6.9830]
_cell_length_c [6.7870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Mn2OF3]
_chemical_formula_sum '[Mn8 O4 F12]'
_cell_volume [300.4422]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.2500 0.7125 1
Mn Mn1 4 0.2500 0.2500 0.2500 1
O O2 4 0.0000 0.2500 0.4131 1
F F3 8 0.2500 0.0456 0.7500 1
F F4 4 0.0000 0.2500 0.0325 1
] | 0.326 | 0.042 | 0.1534 | 0.0474 |
MP | Ti3Mn2P6WO24 | data_[Ti9Mn6P18W3O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7292]
_cell_length_b [8.7292]
_cell_length_c [21.4222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3Mn2P6WO24]
_chemical_formula_sum '[Ti9 Mn6 P18 W3 O72]'
_cell_volume [1413.6473]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 0.0000 0.0000 0.1452 1
Ti Ti1 3 0.0000 0.0000 0.3539 1
Ti Ti2 3 0.0000 0.0000 0.6464 1
Mn Mn3 3 0.0000 0.0000 0.0023 1
Mn Mn4 3 0.0000 0.0000 0.4990 1
P P5 9 0.0053 0.2937 0.2507 1
P P6 9 0.0366 0.6672 0.4155 1
W W7 3 0.0000 0.0000 0.8582 1
O O8 9 0.0011 0.1922 0.1909 1
O O9 9 0.0091 0.1917 0.3088 1
O O10 9 0.0144 0.8339 0.4174 1
O O11 9 0.0205 0.1934 0.9258 1
O O12 9 0.1288 0.6707 0.4757 1
O O13 9 0.1423 0.6668 0.3571 1
O O14 9 0.1674 0.6842 0.7441 1
O O15 9 0.1726 0.4806 0.2456 1
] | 0.082 | 0.029 | 0.0553 | 0.0354 |
MP | CeMgSe3 | data_[Ce4Mg4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1622]
_cell_length_b [11.4313]
_cell_length_c [7.1703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeMgSe3]
_chemical_formula_sum '[Ce4 Mg4 Se12]'
_cell_volume [573.1311]
_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
[
Ce Ce0 4 0.2011 0.0000 0.2479 1
Mg Mg1 4 0.0000 0.3239 0.0000 1
Se Se2 8 0.0891 0.1506 0.8180 1
Se Se3 4 0.0651 0.5000 0.2871 1
] | 0.155 | 0.27 | 0.0896 | 0.1938 |
MP | Be3N2 | data_[Be48N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [8.1491]
_cell_length_b [8.1491]
_cell_length_c [8.1491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Be3N2]
_chemical_formula_sum '[Be48 N32]'
_cell_volume [541.1660]
_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
[
Be Be0 48 0.1139 0.6457 0.3802 1
N N1 24 0.0000 0.2500 0.4791 1
N N2 8 0.2500 0.2500 0.2500 1
] | 3.314 | 0.0 | 0.572 | 0.0 |
MP | Nb2Pb2O7 | data_[Nb16Pb16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.8675]
_cell_length_b [10.8675]
_cell_length_c [10.8675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Nb2Pb2O7]
_chemical_formula_sum '[Nb16 Pb16 O56]'
_cell_volume [1283.4668]
_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
[
Nb Nb0 16 0.1250 0.1250 0.6250 1
Pb Pb1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.3139 1
O O3 8 0.0000 0.0000 0.0000 1
] | 0.938 | 0.05 | 0.3034 | 0.0544 |
MP | Li2PtF6 | data_[Li4Pt2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pt 2.2800 1.3500 0.8050
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7338]
_cell_length_b [4.7493]
_cell_length_c [10.4621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8312]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2PtF6]
_chemical_formula_sum '[Li4 Pt2 F12]'
_cell_volume [209.8899]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.3347 0.5176 0.8368 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0333 0.1947 0.8402 1
F F3 4 0.2971 0.7054 0.0020 1
F F4 4 0.3558 0.1877 0.1614 1
] | 2.453 | 0.001 | 0.5012 | 0.0024 |
MP | Sr5(Sb11O19)2 | data_[Sr10Sb44O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.9201]
_cell_length_b [12.2167]
_cell_length_c [20.2246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr5(Sb11O19)2]
_chemical_formula_sum '[Sr10 Sb44 O76]'
_cell_volume [2421.7583]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1483 0.1509 0.8306 1
Sr Sr1 4 0.1686 0.6814 0.3332 1
Sr Sr2 2 0.5000 0.0000 0.0000 1
Sb Sb3 4 0.1443 0.0340 0.3443 1
Sb Sb4 4 0.1455 0.1497 0.1697 1
Sb Sb5 4 0.1494 0.1806 0.4974 1
Sb Sb6 4 0.1647 0.5083 0.4876 1
Sb Sb7 4 0.1798 0.6690 0.9972 1
Sb Sb8 4 0.1854 0.5091 0.1826 1
Sb Sb9 4 0.1988 0.6301 0.6929 1
Sb Sb10 4 0.4642 0.1393 0.8211 1
Sb Sb11 4 0.4909 0.6603 0.3363 1
Sb Sb12 4 0.4910 0.0338 0.6550 1
Sb Sb13 4 0.4924 0.1974 0.4948 1
O O14 4 0.0370 0.0107 0.1108 1
O O15 4 0.0524 0.7336 0.4076 1
O O16 4 0.0599 0.5188 0.2231 1
O O17 4 0.1010 0.1555 0.2510 1
O O18 4 0.1057 0.6490 0.7460 1
O O19 4 0.1271 0.5253 0.9443 1
O O20 4 0.1496 0.1769 0.3989 1
O O21 4 0.1706 0.1553 0.9933 1
O O22 4 0.2394 0.5142 0.4234 1
O O23 4 0.2605 0.1192 0.7577 1
O O24 4 0.2867 0.6295 0.2618 1
O O25 4 0.2929 0.0174 0.2362 1
O O26 4 0.3135 0.7065 0.9697 1
O O27 4 0.3450 0.1534 0.5771 1
O O28 4 0.3948 0.6691 0.7996 1
O O29 4 0.4179 0.1926 0.9084 1
O O30 4 0.4195 0.0280 0.7224 1
O O31 4 0.4614 0.6830 0.4252 1
O O32 4 0.4720 0.5036 0.6150 1
] | 2.544 | 0.0 | 0.5096 | 0.0 |
MP | Mg2BN2Cl | data_[Mg16B8N16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.6849]
_cell_length_b [9.8389]
_cell_length_c [10.6550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Mg2BN2Cl]
_chemical_formula_sum '[Mg16 B8 N16 Cl8]'
_cell_volume [700.7971]
_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 0.0581 0.7492 0.6928 1
Mg Mg1 8 0.1971 0.5482 0.9423 1
B B2 8 0.1434 0.0392 0.6986 1
N N3 8 0.0710 0.5568 0.1224 1
N N4 8 0.2054 0.1406 0.7737 1
Cl Cl5 8 0.0642 0.6578 0.4589 1
] | 3.67 | 0.026 | 0.5967 | 0.0325 |
MP | Rb2Si3SnO9 | data_[Rb4Si6Sn2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.0982]
_cell_length_b [7.0982]
_cell_length_c [10.1976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Rb2Si3SnO9]
_chemical_formula_sum '[Rb4 Si6 Sn2 O18]'
_cell_volume [444.9629]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.3333 0.6667 0.0608 1
Si Si1 6 0.1395 0.3842 0.7500 1
Sn Sn2 2 0.0000 0.0000 0.0000 1
O O3 12 0.0356 0.2573 0.6140 1
O O4 6 0.0887 0.5910 0.7500 1
] | 3.815 | 0.0 | 0.6062 | 0.0 |
MP | TeC4(ClF3)2 | data_[Te4C16Cl8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8524]
_cell_length_b [11.2404]
_cell_length_c [9.2465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1442]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TeC4(ClF3)2]
_chemical_formula_sum '[Te4 C16 Cl8 F24]'
_cell_volume [983.6209]
_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
[
Te Te0 4 0.0000 0.4234 0.7500 1
C C1 8 0.1268 0.2901 0.6859 1
C C2 8 0.2342 0.1971 0.2944 1
Cl Cl3 8 0.1603 0.4120 0.0155 1
F F4 8 0.0599 0.1926 0.6155 1
F F5 8 0.1552 0.2767 0.3403 1
F F6 8 0.1594 0.1046 0.2278 1
] | 3.047 | 0.456 | 0.5519 | 0.2782 |
MP | SbSNF6 | data_[Sb8S8N8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.4953]
_cell_length_b [10.5886]
_cell_length_c [14.1598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SbSNF6]
_chemical_formula_sum '[Sb8 S8 N8 F48]'
_cell_volume [1273.7137]
_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
[
Sb Sb0 8 0.2273 0.5146 0.3766 1
S S1 8 0.1859 0.7462 0.6200 1
N N2 8 0.1576 0.1960 0.6231 1
F F3 8 0.0366 0.0841 0.8665 1
F F4 8 0.0879 0.1174 0.3878 1
F F5 8 0.1116 0.6420 0.4442 1
F F6 8 0.1607 0.6119 0.8084 1
F F7 8 0.1759 0.5950 0.2580 1
F F8 8 0.2241 0.5658 0.9950 1
] | 3.35 | 0.14 | 0.5746 | 0.1198 |
MP | Li3Mn2CoO6 | data_[Li6Mn4Co2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.2523]
_cell_length_b [8.7476]
_cell_length_c [5.2392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0513]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3Mn2CoO6]
_chemical_formula_sum '[Li6 Mn4 Co2 O12]'
_cell_volume [223.1064]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.1670 0.0000 1
Li Li1 2 0.0000 0.4999 0.0000 1
Li Li2 2 0.0000 0.8306 0.0000 1
Mn Mn3 2 0.0000 0.3362 0.5000 1
Mn Mn4 2 0.0000 0.6697 0.5000 1
Co Co5 2 0.0000 0.9974 0.5000 1
O O6 4 0.2238 0.5034 0.7284 1
O O7 4 0.2334 0.8214 0.7404 1
O O8 4 0.2406 0.6746 0.2873 1
] | 0.913 | 0.021 | 0.2986 | 0.0275 |
MP | In6Se7 | data_[In12Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.6200]
_cell_length_b [4.1343]
_cell_length_c [18.0277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [In6Se7]
_chemical_formula_sum '[In12 Se14]'
_cell_volume [704.0388]
_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
[
In In0 2 0.0157 0.7530 0.6040 1
In In1 2 0.0688 0.7542 0.1242 1
In In2 2 0.1808 0.2550 0.8131 1
In In3 2 0.3283 0.7486 0.4662 1
In In4 2 0.3527 0.2547 0.0470 1
In In5 2 0.4736 0.7433 0.2720 1
Se Se6 2 0.1209 0.7512 0.3419 1
Se Se7 2 0.1642 0.7531 0.9938 1
Se Se8 2 0.1691 0.2418 0.5320 1
Se Se9 2 0.2407 0.7541 0.7269 1
Se Se10 2 0.2462 0.2536 0.1796 1
Se Se11 2 0.4439 0.2557 0.9081 1
Se Se12 2 0.4701 0.2465 0.4073 1
] | 0.019 | 0.042 | 0.0176 | 0.0474 |
MP | Cs2Sb2SO5F6 | data_[Cs8Sb8S4O20F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [9.1793]
_cell_length_b [9.1793]
_cell_length_c [14.8622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Cs2Sb2SO5F6]
_chemical_formula_sum '[Cs8 Sb8 S4 O20 F24]'
_cell_volume [1252.2810]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1601 0.3164 0.3722 1
Sb Sb1 8 0.1344 0.6685 0.1262 1
S S2 4 0.0413 0.0413 0.0000 1
O O3 8 0.0700 0.8823 0.0038 1
O O4 8 0.1017 0.1174 0.0820 1
O O5 4 0.0720 0.9280 0.7500 1
F F6 8 0.0304 0.6148 0.4247 1
F F7 8 0.0645 0.3678 0.5755 1
F F8 8 0.0887 0.2875 0.7634 1
] | 0.302 | 0.267 | 0.1454 | 0.1922 |
MP | K5Te3 | data_[K20Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [13.8644]
_cell_length_b [13.8644]
_cell_length_c [6.5076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [K5Te3]
_chemical_formula_sum '[K20 Te12]'
_cell_volume [1250.8894]
_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 0.0881 0.7813 0.5000 1
K K1 8 0.0914 0.2243 0.0000 1
K K2 4 0.0000 0.5000 0.2500 1
Te Te3 8 0.1547 0.3439 0.5000 1
Te Te4 4 0.0000 0.0000 0.2188 1
] | 0.172 | 0.0 | 0.0968 | 0.0 |
MP | CsBeF3 | data_[Cs1Be1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0353]
_cell_length_b [4.0353]
_cell_length_c [4.0353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsBeF3]
_chemical_formula_sum '[Cs1 Be1 F3]'
_cell_volume [65.7114]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Be Be1 1 0.5000 0.5000 0.5000 1
F F2 3 0.0000 0.5000 0.5000 1
] | 5.367 | 0.663 | 0.6909 | 0.3545 |
MP | MoWSeS3 | data_[Mo2W2Se2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2202]
_cell_length_b [3.2202]
_cell_length_c [36.3376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MoWSeS3]
_chemical_formula_sum '[Mo2 W2 Se2 S6]'
_cell_volume [326.3246]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 1 0.0000 0.0000 0.0939 1
Mo Mo1 1 0.0000 0.0000 0.4697 1
W W2 1 0.3333 0.6667 0.2818 1
W W3 1 0.3333 0.6667 0.6576 1
Se Se4 1 0.3333 0.6667 0.4226 1
Se Se5 1 0.3333 0.6667 0.5167 1
S S6 1 0.0000 0.0000 0.2388 1
S S7 1 0.0000 0.0000 0.3248 1
S S8 1 0.0000 0.0000 0.6146 1
S S9 1 0.0000 0.0000 0.7005 1
S S10 1 0.3333 0.6667 0.0511 1
S S11 1 0.3333 0.6667 0.1367 1
] | 0.607 | 0.034 | 0.2325 | 0.0402 |
MP | Dy2CoTe2(SO7)2 | data_[Dy2Co1Te2S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3012]
_cell_length_b [7.9186]
_cell_length_c [8.2005]
_cell_angle_alpha [64.2362]
_cell_angle_beta [73.0691]
_cell_angle_gamma [85.7125]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Dy2CoTe2(SO7)2]
_chemical_formula_sum '[Dy2 Co1 Te2 S2 O14]'
_cell_volume [296.0487]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.0851 0.2523 0.0161 1
Co Co1 1 0.0000 0.0000 0.5000 1
Te Te2 2 0.4822 0.7278 0.6630 1
S S3 2 0.2327 0.7553 0.2489 1
O O4 2 0.0949 0.5955 0.2541 1
O O5 2 0.1308 0.7747 0.4273 1
O O6 2 0.1766 0.9253 0.0866 1
O O7 2 0.2447 0.5619 0.8965 1
O O8 2 0.2467 0.9226 0.6686 1
O O9 2 0.2766 0.1918 0.2485 1
O O10 2 0.4790 0.2707 0.7862 1
] | 3.061 | 0.0 | 0.553 | 0.0 |
MP | RuF5 | data_[Ru8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6335]
_cell_length_b [10.2185]
_cell_length_c [12.8318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4744]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RuF5]
_chemical_formula_sum '[Ru8 F40]'
_cell_volume [726.3562]
_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
[
Ru Ru0 4 0.0052 0.2469 0.4987 1
Ru Ru1 4 0.3038 0.5042 0.6986 1
F F2 4 0.0243 0.5701 0.7389 1
F F3 4 0.0988 0.6679 0.1306 1
F F4 4 0.1015 0.1543 0.1383 1
F F5 4 0.1878 0.1055 0.5543 1
F F6 4 0.1932 0.5909 0.5546 1
F F7 4 0.2639 0.6874 0.9490 1
F F8 4 0.2681 0.1753 0.9528 1
F F9 4 0.3913 0.0837 0.3250 1
F F10 4 0.4388 0.5669 0.3557 1
F F11 4 0.4767 0.6522 0.7458 1
] | 0.71 | 0.0 | 0.2565 | 0.0 |
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